************************************************************************ *************** 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 14:40:47 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 14:40:47 2019 Host name : nazare072.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 -Implicit frozen core calculation -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 : 0.037 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 14:40:47 2019 Host name : nazare072.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 : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:40:47 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6514 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5031 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.9012416612303866 Iter. 1: Coupled cluster CC2 energy : -112.8931984425574626 Iter. 2: Coupled cluster CC2 energy : -112.9275547184904980 Iter. 3: Coupled cluster CC2 energy : -112.9630029718068585 Iter. 4: Coupled cluster CC2 energy : -112.9597726848130463 Iter. 5: Coupled cluster CC2 energy : -112.9591212333602783 Iter. 6: Coupled cluster CC2 energy : -112.9597353969707001 Iter. 7: Coupled cluster CC2 energy : -112.9597605059131809 Iter. 8: Coupled cluster CC2 energy : -112.9597067340299787 Iter. 9: Coupled cluster CC2 energy : -112.9597127049172798 Iter. 10: Coupled cluster CC2 energy : -112.9597148287211326 Iter. 11: Coupled cluster CC2 energy : -112.9597172949211199 Iter. 12: Coupled cluster CC2 energy : -112.9597179361064150 Iter. 13: Coupled cluster CC2 energy : -112.9597184717942895 Iter. 14: Coupled cluster CC2 energy : -112.9597185136701540 Iter. 15: Coupled cluster CC2 energy : -112.9597185588168031 Iter. 16: Coupled cluster CC2 energy : -112.9597185662270533 CC2 energy converged to within 0.10D-07 is -112.959718566227 Final 2-norm of the CC vector function: 8.00074383D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5372228455 Total MP2 energy: -112.9012416612 Total CC2 energy: -112.9597185662 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183121619 5.9405761142 2 0.2600477594 7.0762594945 3 0.5079567035 13.8222050200 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.741406404362678 @@ 1 2 -112.699670806805926 @@ 1 3 -112.451761862763476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8435 % Double Excitation Contribution : 7.1565 % ||T1||/||T2|| : 3.6019 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 | 34 | | 0.675765 | | 3 3 | 1 1 | 39 | | -0.675765 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056852 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.056852 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135064 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.055030 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.135064 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.055030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192711 Printed all double excitations greater than 0.053503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3639 % Double Excitation Contribution : 12.6361 % ||T1||/||T2|| : 2.6294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.288284 | | 2 2 | 1 1 | 34 | | 0.614580 | | 3 3 | 1 1 | 39 | | 0.614580 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135954 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.226612 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.135954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.186937 Printed all double excitations greater than 0.071095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3232 % Double Excitation Contribution : 8.6768 % ||T1||/||T2|| : 3.2442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.206154 | | 1 1 | 1 3 | 23 | | 0.883281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.093409 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.124474 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.124474 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.061874 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.103430 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.061874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.191126 Printed all double excitations greater than 0.058913 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513549121 4.1185766655 2 0.1811130402 4.9283365212 3 0.3775451992 10.2735274713 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.808363654117400 @@ 1 2 -112.778605526069782 @@ 1 3 -112.582173367053954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0782 % Double Excitation Contribution (+/-): 1.3200 % / 0.6018 % ||T1||/||T2|| : 7.1438 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 | 34 | | 0.691975 | | 3 3 | 1 1 | 39 | | 0.691975 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.093051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6879 % Double Excitation Contribution (+/-): 0.3844 % / 1.9278 % ||T1||/||T2|| : 6.5000 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 | 34 | | -0.692686 | | 3 3 | 1 1 | 39 | | 0.692686 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3832 % Double Excitation Contribution (+/-): 0.5380 % / 1.0788 % ||T1||/||T2|| : 7.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958516 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.041150 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.051624 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.041150 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.051624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025431 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2223594840 6.0507093529 2 0.4318978994 11.7525396806 3 0.4575596786 12.4508322120 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.737359082187240 @@ 2 2 -112.527820666807074 @@ 2 3 -112.502158887676757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9705 % Double Excitation Contribution : 7.0295 % ||T1||/||T2|| : 3.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.086381 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112664 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.133733 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061653 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.055015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5824 % Double Excitation Contribution : 8.4176 % ||T1||/||T2|| : 3.2985 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 | 16 | | 0.832395 | | 2 1 | 1 2 | 6 | | -0.443884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130637 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.098999 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.122032 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.092044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1305 % Double Excitation Contribution : 9.8695 % ||T1||/||T2|| : 3.0220 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 | 16 | | 0.713027 | | 2 1 | 1 2 | 6 | | 0.595169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.069033 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076775 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.091579 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.084890 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152321 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.131506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189874 Printed all double excitations greater than 0.062832 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1735378083 4.7222039756 2 0.3476857174 9.4610096408 3 0.4038134726 10.9883235531 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.786180757965667 @@ 2 2 -112.612032848815986 @@ 2 3 -112.555905093589061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4030 % Double Excitation Contribution (+/-): 0.4718 % / 1.1252 % ||T1||/||T2|| : 7.8497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.026834 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041317 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.053710 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.040625 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.027089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7648 % Double Excitation Contribution (+/-): 0.8208 % / 2.4144 % ||T1||/||T2|| : 5.4690 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 | 16 | | 0.286178 | | 2 1 | 1 2 | 6 | | 0.918618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048328 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.070016 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.067191 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.086317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.4268 % / 1.3393 % ||T1||/||T2|| : 7.4579 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 | 16 | | 0.956412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.060809 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.046277 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.053360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026579 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2223594840 6.0507093529 2 0.4318978994 11.7525396806 3 0.4575596786 12.4508322120 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.737359082187240 @@ 3 2 -112.527820666807074 @@ 3 3 -112.502158887676757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9705 % Double Excitation Contribution : 7.0295 % ||T1||/||T2|| : 3.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.086381 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.133733 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.055015 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.112664 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5824 % Double Excitation Contribution : 8.4176 % ||T1||/||T2|| : 3.2985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.832395 | | 3 1 | 1 2 | 6 | | -0.443884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.098999 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130637 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.092044 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.122032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191397 Printed all double excitations greater than 0.058026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1305 % Double Excitation Contribution : 9.8695 % ||T1||/||T2|| : 3.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.713027 | | 3 1 | 1 2 | 6 | | 0.595169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.069033 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076775 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.084890 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.091579 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.131506 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189874 Printed all double excitations greater than 0.062832 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1735378083 4.7222039756 2 0.3476857174 9.4610096408 3 0.4038134726 10.9883235531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.786180757965667 @@ 3 2 -112.612032848815986 @@ 3 3 -112.555905093589061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4030 % Double Excitation Contribution (+/-): 0.4718 % / 1.1252 % ||T1||/||T2|| : 7.8497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.026834 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.040625 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.053710 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.027089 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7648 % Double Excitation Contribution (+/-): 0.8208 % / 2.4144 % ||T1||/||T2|| : 5.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.286178 | | 3 1 | 1 2 | 6 | | 0.918618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048328 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.086317 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.070016 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.067191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.4268 % / 1.3393 % ||T1||/||T2|| : 7.4579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.956412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.053360 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.060809 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.046277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026579 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.2059894396 5.6052577846 2 0.2183153845 5.9406638057 3 0.7657622788 20.8374515824 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.753729126610637 @@ 4 2 -112.741403181760120 @@ 4 3 -112.193956287409165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1181 % Double Excitation Contribution : 8.8819 % ||T1||/||T2|| : 3.2030 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 | 12 | | 0.669418 | | 3 2 | 1 1 | 7 | | -0.669368 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.119945 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.119946 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.119954 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3351 % Double Excitation Contribution : 10.6649 % ||T1||/||T2|| : 2.8942 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 | 12 | | 0.662864 | | 3 2 | 1 1 | 7 | | 0.662883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137150 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127834 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127829 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.137146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189035 Printed all double excitations greater than 0.065314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8375 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 | 13 | | 0.634949 | | 3 2 | 2 1 | 8 | | 0.635071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.161027 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.162022 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.161001 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.161994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 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: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.1811137938 4.9283570296 2 0.2022978142 5.5048035467 3 0.7676068973 20.8876462050 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.778604772397699 @@ 4 2 -112.757420752040360 @@ 4 3 -112.192111668915587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6879 % Double Excitation Contribution (+/-): 0.3843 % / 1.9278 % ||T1||/||T2|| : 6.5000 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 | 12 | | 0.692685 | | 3 2 | 1 1 | 7 | | 0.692688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056604 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051807 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051804 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1232 % Double Excitation Contribution (+/-): 0.4180 % / 2.4587 % ||T1||/||T2|| : 5.8105 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 | 12 | | 0.691128 | | 3 2 | 1 1 | 7 | | -0.691122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.066417 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.056751 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.056748 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6751 % Double Excitation Contribution (+/-): 1.2692 % / 4.0557 % ||T1||/||T2|| : 4.2166 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 | 13 | | 0.675893 | | 3 2 | 2 1 | 8 | | 0.675068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.081496 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.058573 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.081996 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.058653 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.081607 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.082103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046152 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9597185662270533 Iter. 1: Coupled cluster CCSD energy : -112.8315970663966539 Iter. 2: Coupled cluster CCSD energy : -112.8776912729735358 Iter. 3: Coupled cluster CCSD energy : -112.8910447300936966 Iter. 4: Coupled cluster CCSD energy : -112.8908692878239606 Iter. 5: Coupled cluster CCSD energy : -112.8898302058580043 Iter. 6: Coupled cluster CCSD energy : -112.8893257493858897 Iter. 7: Coupled cluster CCSD energy : -112.8890966536927039 Iter. 8: Coupled cluster CCSD energy : -112.8890574091899737 Iter. 9: Coupled cluster CCSD energy : -112.8890441572688701 Iter. 10: Coupled cluster CCSD energy : -112.8890504064411999 Iter. 11: Coupled cluster CCSD energy : -112.8890464176074886 Iter. 12: Coupled cluster CCSD energy : -112.8890457757947701 Iter. 13: Coupled cluster CCSD energy : -112.8890456509592042 Iter. 14: Coupled cluster CCSD energy : -112.8890456247919616 Iter. 15: Coupled cluster CCSD energy : -112.8890455928792278 Iter. 16: Coupled cluster CCSD energy : -112.8890456006447494 CCSD energy converged to within 0.10D-07 is -112.889045600645 Final 2-norm of the CC vector function: 7.21122717D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5372228455 Total RSTAR energy: -112.9597185662 Total CCSD energy: -112.8890456006 +--------------------------------------------+ ! 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: 1937 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 0.1575229465 4.2864174185 2 0.2788277879 7.5872900656 3 0.5301088841 14.4249965177 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.731522654164905 @@ 1 2 -112.610217812721572 @@ 1 3 -112.358936716569829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5439 % Double Excitation Contribution : 8.4561 % ||T1||/||T2|| : 3.2903 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 | 34 | | 0.671445 | | 3 3 | 1 1 | 39 | | -0.671445 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.156235 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.156235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191357 Printed all double excitations greater than 0.058159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7749 % Double Excitation Contribution : 9.2251 % ||T1||/||T2|| : 3.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.433586 | | 2 2 | 1 1 | 34 | | 0.582156 | | 3 3 | 1 1 | 39 | | 0.582156 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.134425 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.130970 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134425 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190552 Printed all double excitations greater than 0.060746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8702 % Double Excitation Contribution : 46.1298 % ||T1||/||T2|| : 1.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.231735 | | 1 1 | 1 3 | 23 | | 0.607879 | | 2 2 | 1 1 | 34 | | -0.206027 | | 3 3 | 1 1 | 39 | | -0.206027 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.157444 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.352761 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.157444 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.352761 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.141925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.146793 Printed all double excitations greater than 0.135838 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.1023620252 2.7854123974 2 0.1321093242 3.5948775780 3 0.3527739470 9.5994674101 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.786683575400403 @@ 1 2 -112.756936276465225 @@ 1 3 -112.536271653679648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.8445 % / 0.7011 % ||T1||/||T2|| : 7.9812 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 | 34 | | 0.693179 | | 3 3 | 1 1 | 39 | | 0.693179 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028961 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.029960 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.028961 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.029960 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9094 % Double Excitation Contribution (+/-): 0.2273 % / 1.8633 % ||T1||/||T2|| : 6.8435 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 | 34 | | -0.693944 | | 3 3 | 1 1 | 39 | | 0.693944 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.030967 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030967 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4900 % Double Excitation Contribution (+/-): 0.2636 % / 1.2464 % ||T1||/||T2|| : 8.0761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.956051 | | 1 1 | 3 3 | 25 | | -0.231359 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027061 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.044802 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027061 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.044802 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.028902 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.028902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024577 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1943715331 5.2891184677 2 0.3780195760 10.2864359219 3 0.4112042434 11.1894366563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.694674067505474 @@ 2 2 -112.511026024627611 @@ 2 3 -112.477841357232364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3407 % Double Excitation Contribution : 6.6593 % ||T1||/||T2|| : 3.7439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090150 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068870 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096642 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.109417 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193226 Printed all double excitations greater than 0.051611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5219 % Double Excitation Contribution : 16.4781 % ||T1||/||T2|| : 2.2514 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 | 16 | | 0.833758 | | 2 1 | 1 2 | 6 | | -0.326006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.163590 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.089246 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.142704 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.211500 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.110261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.182781 Printed all double excitations greater than 0.081186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6815 % Double Excitation Contribution : 39.3185 % ||T1||/||T2|| : 1.2423 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 | 16 | | 0.494191 | | 2 1 | 1 2 | 6 | | 0.576329 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.177492 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.383611 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.170414 | | 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.165652 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.290094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.155797 Printed all double excitations greater than 0.125409 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1430560357 3.8927527496 2 0.3210329509 8.7357509722 3 0.3476184968 9.4591804739 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.745989564993934 @@ 2 2 -112.568012649699540 @@ 2 3 -112.541427103882128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4968 % Double Excitation Contribution (+/-): 0.2376 % / 1.2656 % ||T1||/||T2|| : 8.0948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027693 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043516 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.026569 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049143 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.028218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9813 % Double Excitation Contribution (+/-): 0.4065 % / 4.6122 % ||T1||/||T2|| : 4.3504 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 | 16 | | 0.486018 | | 2 1 | 1 2 | 6 | | 0.814482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.060386 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.047881 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.049328 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.102201 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.082119 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.108411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9948 % Double Excitation Contribution (+/-): 0.3381 % / 3.6670 % ||T1||/||T2|| : 4.8957 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 | 16 | | 0.883311 | | 2 1 | 1 2 | 6 | | -0.355721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.077379 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.050598 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.064236 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.053362 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.056616 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.079367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040026 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1943715331 5.2891184677 2 0.3780195760 10.2864359219 3 0.4112042434 11.1894366563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.694674067505474 @@ 3 2 -112.511026024627625 @@ 3 3 -112.477841357232364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3407 % Double Excitation Contribution : 6.6593 % ||T1||/||T2|| : 3.7439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090150 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096642 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060994 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068870 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.109417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193226 Printed all double excitations greater than 0.051611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5219 % Double Excitation Contribution : 16.4781 % ||T1||/||T2|| : 2.2514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.833758 | | 3 1 | 1 2 | 6 | | -0.326006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.142704 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.089246 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.163590 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.211500 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.110261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.182781 Printed all double excitations greater than 0.081186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6815 % Double Excitation Contribution : 39.3185 % ||T1||/||T2|| : 1.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.494191 | | 3 1 | 1 2 | 6 | | 0.576329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.177492 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.170414 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.383611 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.290094 | | 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.165652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.155797 Printed all double excitations greater than 0.125409 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1430560357 3.8927527496 2 0.3210329509 8.7357509722 3 0.3476184968 9.4591804739 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.745989564993934 @@ 3 2 -112.568012649699540 @@ 3 3 -112.541427103882128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4968 % Double Excitation Contribution (+/-): 0.2376 % / 1.2656 % ||T1||/||T2|| : 8.0948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970046 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043516 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.026569 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049143 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027693 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.028218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9813 % Double Excitation Contribution (+/-): 0.4065 % / 4.6122 % ||T1||/||T2|| : 4.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.486018 | | 3 1 | 1 2 | 6 | | 0.814482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.060386 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.047881 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.102201 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.049328 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.108411 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.082119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9948 % Double Excitation Contribution (+/-): 0.3381 % / 3.6670 % ||T1||/||T2|| : 4.8957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.883311 | | 3 1 | 1 2 | 6 | | -0.355721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.064236 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.050598 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.077379 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.053362 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.079367 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.056616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040026 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.1546702560 4.2087917619 2 0.1575223834 4.2864020966 3 0.5126132783 13.9489168668 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.734375344642984 @@ 4 2 -112.731523217235946 @@ 4 3 -112.376432322350283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3671 % Double Excitation Contribution : 9.6329 % ||T1||/||T2|| : 3.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.667095 | | 3 2 | 1 1 | 7 | | -0.667094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.129880 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.129880 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129881 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.129881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0954 % Double Excitation Contribution : 12.9046 % ||T1||/||T2|| : 2.5979 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 | 12 | | 0.654928 | | 3 2 | 1 1 | 7 | | 0.654928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.158895 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.145885 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.145885 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.158895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186650 Printed all double excitations greater than 0.071846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5856 % Double Excitation Contribution : 99.4144 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.072714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.925391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.015305 Printed all double excitations greater than 0.199414 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.1321162610 3.5950663377 2 0.1470664983 4.0018829883 3 0.4656761808 12.6716934741 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.756929339671046 @@ 4 2 -112.741979102393046 @@ 4 3 -112.423369419811479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9097 % Double Excitation Contribution (+/-): 0.2272 % / 1.8630 % ||T1||/||T2|| : 6.8440 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 | 12 | | 0.693936 | | 3 2 | 1 1 | 7 | | 0.693951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057817 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.030971 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.045238 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.045236 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.030969 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0875 % Double Excitation Contribution (+/-): 0.2108 % / 2.7017 % ||T1||/||T2|| : 5.7737 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 | 12 | | 0.691561 | | 3 2 | 1 1 | 7 | | -0.691513 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.073668 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.053809 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053813 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2803 % Double Excitation Contribution (+/-): 7.0463 % / 92.6733 % ||T1||/||T2|| : 0.0530 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 | 12 | | 0.037042 | | 3 2 | 1 1 | 7 | | -0.037045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.251320 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.884546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.010589 Printed all double excitations greater than 0.199719 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.8890456006447494 Iter. 1: Coupled cluster CC3 energy : -112.9401294754309077 Iter. 2: Coupled cluster CC3 energy : -112.9318456228134409 Iter. 3: Coupled cluster CC3 energy : -112.9359982942480656 Iter. 4: Coupled cluster CC3 energy : -112.9375484059789869 Iter. 5: Coupled cluster CC3 energy : -112.9374750432117196 Iter. 6: Coupled cluster CC3 energy : -112.9375883278554511 Iter. 7: Coupled cluster CC3 energy : -112.9375902774204832 Iter. 8: Coupled cluster CC3 energy : -112.9375999322405875 Iter. 9: Coupled cluster CC3 energy : -112.9375984710898138 Iter. 10: Coupled cluster CC3 energy : -112.9375991233389698 Iter. 11: Coupled cluster CC3 energy : -112.9375989938024958 Iter. 12: Coupled cluster CC3 energy : -112.9375993107841794 Iter. 13: Coupled cluster CC3 energy : -112.9375993873814252 Iter. 14: Coupled cluster CC3 energy : -112.9375994146169404 Iter. 15: Coupled cluster CC3 energy : -112.9375994184583334 CC3 energy converged to within 0.10D-07 is -112.937599418458 Final 2-norm of the CC vector function: 3.71957092D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5372228455 Total RSTAR energy: -112.8890456006 Total CC3 energy: -112.9375994185 +--------------------------------------------+ ! 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: 1937 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= 0.530109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757296412 4.7818467834 2 0.2951381501 8.0311175963 3 0.3918978877 10.6640839927 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.761869777270476 @@ 1 2 -112.642461268399870 @@ 1 3 -112.545701530778416 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 : 86.0665 % Double Excitation Contribution : 13.9335 % ||T1||/||T2|| : 2.4853 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 | 34 | | 0.650838 | | 3 3 | 1 1 | 39 | | -0.650838 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.215403 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.215403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.185544 Printed all double excitations greater than 0.074655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2202 % Double Excitation Contribution : 37.7798 % ||T1||/||T2|| : 1.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.460326 | | 2 2 | 1 1 | 34 | | 0.426223 | | 3 3 | 1 1 | 39 | | 0.426223 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.268764 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.398835 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.268764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.157760 Printed all double excitations greater than 0.122931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3038 % Double Excitation Contribution : 76.6962 % ||T1||/||T2|| : 0.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.428227 | | 2 2 | 2 1 | 35 | | 0.127614 | | 3 3 | 2 1 | 40 | | 0.127614 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.648709 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.397746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8916 Printed all single excitations greater than 0.096548 Printed all double excitations greater than 0.175153 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= 0.391898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177449 4.828635 2 0.285649 7.772898 3 0.431770 11.749054 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= 0.431770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176990 4.816133 2 0.287091 7.812141 3 0.424590 11.553691 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= 0.424590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177080 4.818579 2 0.286788 7.803905 3 0.426032 11.592922 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= 0.426032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177061 4.818071 2 0.286847 7.805512 3 0.425746 11.585126 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= 0.425746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177062 4.818105 2 0.286836 7.805193 3 0.425807 11.586789 Converged root to diff. -0.000061 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.511792743819598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0327 % Double Excitation Contribution : 12.9673 % ||T1||/||T2|| : 2.5907 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 | 34 | | 0.654601 | | 3 3 | 1 1 | 39 | | -0.654601 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.205391 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.205391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.186583 Printed all double excitations greater than 0.072020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3698 % Double Excitation Contribution : 26.6302 % ||T1||/||T2|| : 1.6599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.450458 | | 2 2 | 1 1 | 34 | | 0.493364 | | 3 3 | 1 1 | 39 | | 0.493364 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.233411 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.292813 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.233411 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.149573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.171312 Printed all double excitations greater than 0.103209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1808 % Double Excitation Contribution : 77.8192 % ||T1||/||T2|| : 0.5339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.438411 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.318392 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.733266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.094193 Printed all double excitations greater than 0.176430 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= 0.286836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178525 4.857921 2 0.283654 7.718620 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= 0.283654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178559 4.858836 2 0.283621 7.717721 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 -112.653978371654674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9709 % Double Excitation Contribution : 12.0291 % ||T1||/||T2|| : 2.7043 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 | 34 | | 0.658230 | | 3 3 | 1 1 | 39 | | -0.658230 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.195347 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.195347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187586 Printed all double excitations greater than 0.069366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2898 % Double Excitation Contribution : 20.7102 % ||T1||/||T2|| : 1.9567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.441603 | | 2 2 | 1 1 | 34 | | 0.527162 | | 3 3 | 1 1 | 39 | | 0.527162 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.207396 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.229185 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.207396 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.155918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.178090 Printed all double excitations greater than 0.091017 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179490 4.884178 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179488 4.884108 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 -112.758111730309452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4896 % Double Excitation Contribution : 11.5104 % ||T1||/||T2|| : 2.7727 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 | 34 | | 0.660228 | | 3 3 | 1 1 | 39 | | -0.660228 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.189630 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.189630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188138 Printed all double excitations greater than 0.067854 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.352774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1312762251 3.5722077979 2 0.1576306713 4.2893487604 3 0.3486944344 9.4884582253 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.806323193392913 @@ 1 2 -112.779968747146086 @@ 1 3 -112.588904984095166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3263 % Double Excitation Contribution (+/-): 1.8892 % / 0.7845 % ||T1||/||T2|| : 6.0334 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 | 34 | | 0.689039 | | 3 3 | 1 1 | 39 | | 0.689039 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032703 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 : 96.3175 % Double Excitation Contribution (+/-): 0.2264 % / 3.4562 % ||T1||/||T2|| : 5.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.688233 | | 3 3 | 1 1 | 39 | | 0.688233 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.154993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0320 % Double Excitation Contribution (+/-): 0.3172 % / 1.6508 % ||T1||/||T2|| : 7.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.955475 | | 1 1 | 3 3 | 25 | | -0.211603 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.029073 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052498 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.029073 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052498 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.035447 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.035447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028057 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= 0.348694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131248 3.571453 2 0.157634 4.289451 3 0.348728 9.489376 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.588871245660144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3368 % Double Excitation Contribution (+/-): 1.8789 % / 0.7843 % ||T1||/||T2|| : 6.0456 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 | 34 | | 0.689077 | | 3 3 | 1 1 | 39 | | 0.689077 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3302 % Double Excitation Contribution (+/-): 0.2262 % / 3.4435 % ||T1||/||T2|| : 5.1234 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 | 34 | | -0.688281 | | 3 3 | 1 1 | 39 | | 0.688281 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.154636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0320 % Double Excitation Contribution (+/-): 0.3172 % / 1.6508 % ||T1||/||T2|| : 7.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.955474 | | 1 1 | 3 3 | 25 | | -0.211603 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.029073 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052498 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.029073 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052498 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.035447 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.035447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028057 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= 0.157634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130197 3.542835 2 0.157775 4.293287 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 0.130198 3.542874 2 0.157777 4.293317 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 -112.779822915128335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7033 % Double Excitation Contribution (+/-): 1.5123 % / 0.7844 % ||T1||/||T2|| : 6.5223 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 | 34 | | 0.690440 | | 3 3 | 1 1 | 39 | | 0.690440 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031627 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031627 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.101767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197690 Printed all double excitations greater than 0.030310 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 : 96.8002 % Double Excitation Contribution (+/-): 0.2260 % / 2.9738 % ||T1||/||T2|| : 5.5002 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 | 34 | | -0.690050 | | 3 3 | 1 1 | 39 | | 0.690050 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.140104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035776 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130101 3.540226 Converged root to diff. 0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.807498511161072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7407 % Double Excitation Contribution (+/-): 1.4752 % / 0.7841 % ||T1||/||T2|| : 6.5774 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 | 34 | | 0.690582 | | 3 3 | 1 1 | 39 | | 0.690582 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031612 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031612 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.100121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030062 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.411204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016948328 5.4883955876 2 0.3490865261 9.4991275843 3 0.4016822183 10.9303291720 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.735904585689738 @@ 2 2 -112.588512892354430 @@ 2 3 -112.535917200176570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3194 % Double Excitation Contribution : 9.6806 % ||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 3 | 11 | | 0.941599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099825 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103268 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.136236 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.132144 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.072266 | +=============================================================================+ 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 : 9.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6071 % Double Excitation Contribution : 68.3929 % ||T1||/||T2|| : 0.6798 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 | 16 | | -0.181616 | | 2 1 | 1 2 | 6 | | 0.522143 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.180478 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.583280 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.283520 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.383881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.112440 Printed all double excitations greater than 0.165400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0803 % Double Excitation Contribution : 20.9197 % ||T1||/||T2|| : 1.9443 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 | 16 | | 0.867949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.192690 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097480 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.209684 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.134701 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.203246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.177854 Printed all double excitations greater than 0.091476 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= 0.401682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201765 5.490310 2 0.349552 9.511782 3 0.401761 10.932474 Converged root to diff. -0.000079 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.535838388198783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3709 % Double Excitation Contribution : 9.6291 % ||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 3 | 11 | | 0.941868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099779 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102846 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.135832 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.131531 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.071611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190127 Printed all double excitations greater than 0.062062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7717 % Double Excitation Contribution : 68.2283 % ||T1||/||T2|| : 0.6824 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 | 16 | | -0.184002 | | 2 1 | 1 2 | 6 | | 0.522854 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.181788 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.582011 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.281835 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.383994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.112733 Printed all double excitations greater than 0.165201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1761 % Double Excitation Contribution : 20.8239 % ||T1||/||T2|| : 1.9499 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 | 16 | | 0.868411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.192335 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097191 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.207955 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.134278 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.202529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.177962 Printed all double excitations greater than 0.091266 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= 0.349552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202160 5.501041 2 0.351959 9.577288 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= 0.351959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202141 5.500535 2 0.351852 9.574367 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= 0.351852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202142 5.500563 2 0.351857 9.574520 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 -112.585742273879248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6180 % Double Excitation Contribution : 9.3820 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.943156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099556 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.100781 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.133777 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.128629 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5780 % Double Excitation Contribution : 67.4220 % ||T1||/||T2|| : 0.6951 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 | 16 | | -0.196548 | | 2 1 | 1 2 | 6 | | 0.525828 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.188213 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.575932 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.273363 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.384383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.114154 Printed all double excitations greater than 0.164222 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203295 5.531951 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203286 5.531683 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 -112.734313818038700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1875 % Double Excitation Contribution : 8.8125 % ||T1||/||T2|| : 3.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.946083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.098917 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095801 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.128671 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121917 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.061467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190984 Printed all double excitations greater than 0.059372 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.347618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1484519625 4.0395833883 2 0.3028379070 8.2406386412 3 0.3506951565 9.5429006438 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.789147455958670 @@ 2 2 -112.634761511440360 @@ 2 3 -112.586904261969181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6311 % Double Excitation Contribution (+/-): 0.3962 % / 1.9727 % ||T1||/||T2|| : 6.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.201423 | | 2 1 | 1 3 | 11 | | 0.957185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.044867 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.065757 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.058297 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.044478 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9432 % Double Excitation Contribution (+/-): 3.5795 % / 19.4773 % ||T1||/||T2|| : 1.8268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.804425 | | 2 1 | 1 3 | 11 | | -0.285924 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.097705 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.174551 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.237577 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.152561 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.287514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.175435 Printed all double excitations greater than 0.096035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8699 % Double Excitation Contribution (+/-): 4.8976 % / 30.2325 % ||T1||/||T2|| : 1.3589 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 | 16 | | 0.669504 | | 2 1 | 1 2 | 6 | | 0.408502 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.357909 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.191833 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.126369 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.328444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.161084 Printed all double excitations greater than 0.118541 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= 0.350695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148422 4.038767 2 0.302736 8.237854 3 0.350591 9.540078 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= 0.350591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148423 4.038789 2 0.302737 8.237888 3 0.350593 9.540133 Converged root to diff. -0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.587005981509350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6289 % Double Excitation Contribution (+/-): 0.3965 % / 1.9745 % ||T1||/||T2|| : 6.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.201532 | | 2 1 | 1 3 | 11 | | 0.957150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.044902 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.065789 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.058357 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.044507 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8961 % Double Excitation Contribution (+/-): 3.5947 % / 19.5091 % ||T1||/||T2|| : 1.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.804017 | | 2 1 | 1 3 | 11 | | -0.286482 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.097820 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.174977 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.237991 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.152523 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.287718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.175381 Printed all double excitations greater than 0.096133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5981 % Double Excitation Contribution (+/-): 4.9292 % / 30.4727 % ||T1||/||T2|| : 1.3508 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 | 16 | | 0.666087 | | 2 1 | 1 2 | 6 | | 0.410958 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.359753 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.192465 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.126557 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.329527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.160746 Printed all double excitations greater than 0.118999 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= 0.302737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148949 4.053114 2 0.304293 8.280247 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= 0.304293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148936 4.052764 2 0.304248 8.279002 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.633351667982055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6676 % Double Excitation Contribution (+/-): 0.3902 % / 1.9422 % ||T1||/||T2|| : 6.4711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.199644 | | 2 1 | 1 3 | 11 | | 0.957709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.044241 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.065017 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.057590 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.044165 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6046 % Double Excitation Contribution (+/-): 3.3482 % / 19.0472 % ||T1||/||T2|| : 1.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.810208 | | 2 1 | 1 3 | 11 | | -0.277647 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.096255 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.168055 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.231959 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.152642 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.284725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.176187 Printed all double excitations greater than 0.094648 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150515 4.095723 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150506 4.095485 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 -112.787093126954005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7828 % Double Excitation Contribution (+/-): 0.3721 % / 1.8450 % ||T1||/||T2|| : 6.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042349 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.062825 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.055194 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.042981 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197770 Printed all double excitations greater than 0.029780 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.411204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016948328 5.4883955876 2 0.3490865261 9.4991275843 3 0.4016822183 10.9303291720 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.735904585689738 @@ 3 2 -112.588512892354430 @@ 3 3 -112.535917200176570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3194 % Double Excitation Contribution : 9.6806 % ||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 3 | 11 | | 0.941599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099825 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.136236 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.072266 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103268 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.132144 | +=============================================================================+ 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 : 9.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6071 % Double Excitation Contribution : 68.3929 % ||T1||/||T2|| : 0.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.181616 | | 3 1 | 1 2 | 6 | | 0.522143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.180478 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.283520 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.583280 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.383881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.112440 Printed all double excitations greater than 0.165400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0803 % Double Excitation Contribution : 20.9197 % ||T1||/||T2|| : 1.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.867949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097480 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.192690 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.203246 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.134701 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.209684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.177854 Printed all double excitations greater than 0.091476 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= 0.401682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201765 5.490310 2 0.349552 9.511782 3 0.401761 10.932474 Converged root to diff. -0.000079 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.535838388198783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3709 % Double Excitation Contribution : 9.6291 % ||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 3 | 11 | | 0.941868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099779 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.135832 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.071611 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102846 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.131531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190127 Printed all double excitations greater than 0.062062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7717 % Double Excitation Contribution : 68.2283 % ||T1||/||T2|| : 0.6824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.184002 | | 3 1 | 1 2 | 6 | | 0.522854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.181788 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.281835 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.582011 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.383994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.112733 Printed all double excitations greater than 0.165201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1761 % Double Excitation Contribution : 20.8239 % ||T1||/||T2|| : 1.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.868411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097191 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.192335 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.202529 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.134278 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.207955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.177962 Printed all double excitations greater than 0.091266 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= 0.349552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202160 5.501041 2 0.351959 9.577288 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= 0.351959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202141 5.500535 2 0.351852 9.574367 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= 0.351852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202142 5.500563 2 0.351857 9.574520 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 -112.585742273879248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6180 % Double Excitation Contribution : 9.3820 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.943156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099556 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.133777 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068491 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.100781 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.128629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5780 % Double Excitation Contribution : 67.4220 % ||T1||/||T2|| : 0.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.196548 | | 3 1 | 1 2 | 6 | | 0.525828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.188213 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.273363 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.575932 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.384383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.114154 Printed all double excitations greater than 0.164222 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203295 5.531951 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203286 5.531683 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 -112.734313818038700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1875 % Double Excitation Contribution : 8.8125 % ||T1||/||T2|| : 3.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.946083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.098917 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.128671 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061467 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.095801 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190984 Printed all double excitations greater than 0.059372 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.347618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1484519625 4.0395833883 2 0.3028379070 8.2406386412 3 0.3506951565 9.5429006438 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.789147455958684 @@ 3 2 -112.634761511440360 @@ 3 3 -112.586904261969181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6311 % Double Excitation Contribution (+/-): 0.3962 % / 1.9727 % ||T1||/||T2|| : 6.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.201423 | | 3 1 | 1 3 | 11 | | 0.957185 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.065757 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.058297 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046242 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.044867 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.044478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9432 % Double Excitation Contribution (+/-): 3.5795 % / 19.4773 % ||T1||/||T2|| : 1.8268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.804425 | | 3 1 | 1 3 | 11 | | -0.285924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.097705 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.237577 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.174551 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.287514 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.152561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.175435 Printed all double excitations greater than 0.096035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8699 % Double Excitation Contribution (+/-): 4.8976 % / 30.2325 % ||T1||/||T2|| : 1.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.669504 | | 3 1 | 1 2 | 6 | | 0.408502 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.357909 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.191833 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.328444 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.126369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.161084 Printed all double excitations greater than 0.118541 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= 0.350695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148422 4.038767 2 0.302736 8.237854 3 0.350591 9.540078 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= 0.350591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148423 4.038789 2 0.302737 8.237888 3 0.350593 9.540133 Converged root to diff. -0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.587005981509350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6289 % Double Excitation Contribution (+/-): 0.3965 % / 1.9745 % ||T1||/||T2|| : 6.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.201532 | | 3 1 | 1 3 | 11 | | 0.957150 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.065789 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.058357 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046274 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.044902 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.044507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8961 % Double Excitation Contribution (+/-): 3.5947 % / 19.5091 % ||T1||/||T2|| : 1.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.804017 | | 3 1 | 1 3 | 11 | | -0.286482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.097820 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.237991 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.174977 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.287718 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.152523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.175381 Printed all double excitations greater than 0.096133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5981 % Double Excitation Contribution (+/-): 4.9292 % / 30.4727 % ||T1||/||T2|| : 1.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.666087 | | 3 1 | 1 2 | 6 | | 0.410958 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.359753 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.192465 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.329527 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.126557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.160746 Printed all double excitations greater than 0.118999 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= 0.302737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148949 4.053114 2 0.304293 8.280247 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= 0.304293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148936 4.052764 2 0.304248 8.279002 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.633351667982055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6676 % Double Excitation Contribution (+/-): 0.3902 % / 1.9422 % ||T1||/||T2|| : 6.4711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.199644 | | 3 1 | 1 3 | 11 | | 0.957709 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.065017 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.057590 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045714 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.044241 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.044165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6046 % Double Excitation Contribution (+/-): 3.3482 % / 19.0472 % ||T1||/||T2|| : 1.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.810208 | | 3 1 | 1 3 | 11 | | -0.277647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.096255 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.231959 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.168055 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.284725 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.152642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.176187 Printed all double excitations greater than 0.094648 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150515 4.095723 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150506 4.095485 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 -112.787093126954019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7828 % Double Excitation Contribution (+/-): 0.3721 % / 1.8450 % ||T1||/||T2|| : 6.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959286 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.062825 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.055194 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.043785 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042349 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.042981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197770 Printed all double excitations greater than 0.029780 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.512613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745771326 4.7504854283 2 0.1759700314 4.7883881341 3 0.4358739306 11.8607329930 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.763022285902323 @@ 4 2 -112.761629387048686 @@ 4 3 -112.501725487845235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8538 % Double Excitation Contribution : 18.1462 % ||T1||/||T2|| : 2.1239 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 | 12 | | 0.634687 | | 3 2 | 1 1 | 7 | | -0.634687 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.190190 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.190190 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.190190 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.190190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.180946 Printed all double excitations greater than 0.085197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8473 % Double Excitation Contribution : 21.1527 % ||T1||/||T2|| : 1.9307 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 | 12 | | 0.622966 | | 3 2 | 1 1 | 7 | | 0.622966 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.210492 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.197809 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.197809 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.210492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.177592 Printed all double excitations greater than 0.091984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6844 % Double Excitation Contribution : 99.3156 % ||T1||/||T2|| : 0.0830 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 | 12 | | 0.042580 | | 3 2 | 1 1 | 7 | | 0.042580 | | 4 1 | 1 3 | 5 | | -0.054590 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.940415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.016546 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= 0.435874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175163 4.766432 2 0.176946 4.814934 3 0.440259 11.980051 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= 0.440259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175128 4.765485 2 0.176892 4.813483 3 0.440023 11.973626 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= 0.440023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175132 4.765588 2 0.176897 4.813601 3 0.440035 11.973974 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 -112.497563961654407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9756 % Double Excitation Contribution : 17.0244 % ||T1||/||T2|| : 2.2077 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 | 12 | | 0.639096 | | 3 2 | 1 1 | 7 | | -0.639096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.183049 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.183049 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.183049 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.183049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182182 Printed all double excitations greater than 0.082521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8807 % Double Excitation Contribution : 20.1193 % ||T1||/||T2|| : 1.9926 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 | 12 | | 0.627112 | | 3 2 | 1 1 | 7 | | 0.627112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.204525 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.191646 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.191646 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.204525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.178752 Printed all double excitations greater than 0.089709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6308 % Double Excitation Contribution : 99.3692 % ||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 | 12 | | 0.038755 | | 3 2 | 1 1 | 7 | | 0.038755 | | 4 1 | 1 3 | 5 | | -0.055580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.942095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.015884 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= 0.176897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176837 4.811968 2 0.179503 4.884522 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= 0.179503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176815 4.811388 2 0.179477 4.883812 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.758122621064402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5440 % Double Excitation Contribution : 14.4560 % ||T1||/||T2|| : 2.4326 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 | 12 | | 0.649085 | | 3 2 | 1 1 | 7 | | -0.649085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.165736 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.165736 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.165736 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.165736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.184980 Printed all double excitations greater than 0.076042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3497 % Double Excitation Contribution : 17.6503 % ||T1||/||T2|| : 2.1600 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 | 12 | | 0.636912 | | 3 2 | 1 1 | 7 | | 0.636912 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.189517 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.176361 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.176361 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.189517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.181493 Printed all double excitations greater than 0.084025 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176843 4.812147 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.760756246970203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5549 % Double Excitation Contribution : 14.4451 % ||T1||/||T2|| : 2.4337 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 | 12 | | 0.649125 | | 3 2 | 1 1 | 7 | | -0.649125 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.165674 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.165674 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.165674 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.165674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.184992 Printed all double excitations greater than 0.076013 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.465676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577065424 4.2914133181 2 0.1682093292 4.5772086845 3 0.3880989964 10.5607109035 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.779892876042965 @@ 4 2 -112.769390089262046 @@ 4 3 -112.549500422024309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8670 % Double Excitation Contribution (+/-): 0.2257 % / 3.9073 % ||T1||/||T2|| : 4.8162 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 | 12 | | 0.686532 | | 3 2 | 1 1 | 7 | | 0.686533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.093160 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.074746 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.074746 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.093160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7566 % Double Excitation Contribution (+/-): 0.2252 % / 5.0182 % ||T1||/||T2|| : 4.2511 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 | 12 | | 0.683027 | | 3 2 | 1 1 | 7 | | -0.683027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.106889 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.082335 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.082335 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.106889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194686 Printed all double excitations greater than 0.045797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7979 % Double Excitation Contribution (+/-): 6.2441 % / 92.9581 % ||T1||/||T2|| : 0.0897 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 | 12 | | 0.062850 | | 3 2 | 1 1 | 7 | | -0.062850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.237706 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.017865 Printed all double excitations greater than 0.199201 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= 0.388099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157638 4.289542 2 0.168718 4.591048 3 0.392408 10.677960 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= 0.392408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157637 4.289516 2 0.168688 4.590231 3 0.392180 10.671761 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= 0.392180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157634 4.289440 2 0.168686 4.590169 3 0.392192 10.672091 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 -112.545407274705553 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 : 96.1800 % Double Excitation Contribution (+/-): 0.2265 % / 3.5935 % ||T1||/||T2|| : 5.0178 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 | 12 | | 0.687714 | | 3 2 | 1 1 | 7 | | 0.687714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.088619 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.070407 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.070407 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.088619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0904 % Double Excitation Contribution (+/-): 0.2241 % / 4.6855 % ||T1||/||T2|| : 4.4010 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 | 12 | | 0.684298 | | 3 2 | 1 1 | 7 | | -0.684298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.102810 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.078157 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.078157 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.102810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7348 % Double Excitation Contribution (+/-): 6.3374 % / 92.9278 % ||T1||/||T2|| : 0.0860 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 | 12 | | 0.060309 | | 3 2 | 1 1 | 7 | | -0.060309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.239578 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.017144 Printed all double excitations greater than 0.199264 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= 0.168686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157762 4.292917 2 0.169996 4.625815 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= 0.169996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157772 4.293206 2 0.170005 4.626064 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 -112.767594700389694 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 : 96.7793 % Double Excitation Contribution (+/-): 0.2260 % / 2.9947 % ||T1||/||T2|| : 5.4817 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 | 12 | | 0.689971 | | 3 2 | 1 1 | 7 | | 0.689971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.079281 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061499 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061499 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.079281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7562 % Double Excitation Contribution (+/-): 0.2204 % / 4.0234 % ||T1||/||T2|| : 4.7501 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 | 12 | | 0.686830 | | 3 2 | 1 1 | 7 | | -0.686830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.094069 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.069484 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069484 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.094069 | +=============================================================================+ 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 0.157779 4.293381 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 -112.779820570587177 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 : 96.7993 % Double Excitation Contribution (+/-): 0.2257 % / 2.9750 % ||T1||/||T2|| : 5.4993 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 | 12 | | 0.690047 | | 3 2 | 1 1 | 7 | | 0.690047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.078973 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061179 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061179 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.078973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035781 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5372228455 Total MP2 energy: -112.9012416612 Total CC2 energy: -112.9597185662 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2183122 | 5.94058 | 47913.981 | 92.84 | | ^1A1 | 2 | 0.2600478 | 7.07626 | 57073.886 | 87.36 | | ^1A1 | 3 | 0.5079567 | 13.82221 | 111483.609 | 91.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1513549 | 4.11858 | 33218.563 | 98.08 | | ^3A1 | 2 | 0.1811130 | 4.92834 | 39749.717 | 97.69 | | ^3A1 | 3 | 0.3775452 | 10.27353 | 82861.593 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2223595 | 6.05071 | 48802.265 | 92.97 | | ^1B1 | 2 | 0.4318979 | 11.75254 | 94790.631 | 91.58 | | ^1B1 | 3 | 0.4575597 | 12.45083 | 100422.741 | 90.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1735378 | 4.72220 | 38087.146 | 98.40 | | ^3B1 | 2 | 0.3476857 | 9.46101 | 76308.194 | 96.76 | | ^3B1 | 3 | 0.4038135 | 10.98832 | 88626.812 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2223595 | 6.05071 | 48802.265 | 92.97 | | ^1B2 | 2 | 0.4318979 | 11.75254 | 94790.631 | 91.58 | | ^1B2 | 3 | 0.4575597 | 12.45083 | 100422.741 | 90.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1735378 | 4.72220 | 38087.146 | 98.40 | | ^3B2 | 2 | 0.3476857 | 9.46101 | 76308.194 | 96.76 | | ^3B2 | 3 | 0.4038135 | 10.98832 | 88626.812 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2059894 | 5.60526 | 45209.456 | 91.12 | | ^1A2 | 2 | 0.2183154 | 5.94066 | 47914.688 | 89.34 | | ^1A2 | 3 | 0.7657623 | 20.83745 | 168065.392 | 84.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1811138 | 4.92836 | 39749.883 | 97.69 | | ^3A2 | 2 | 0.2022978 | 5.50480 | 44399.238 | 97.12 | | ^3A2 | 3 | 0.7676069 | 20.88765 | 168470.239 | 94.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7414064044 2 ^1A1 -112.6996708068 3 ^1A1 -112.4517618628 1 ^3A1 -112.8083636541 2 ^3A1 -112.7786055261 3 ^3A1 -112.5821733671 1 ^1B1 -112.7373590822 2 ^1B1 -112.5278206668 3 ^1B1 -112.5021588877 1 ^3B1 -112.7861807580 2 ^3B1 -112.6120328488 3 ^3B1 -112.5559050936 1 ^1B2 -112.7373590822 2 ^1B2 -112.5278206668 3 ^1B2 -112.5021588877 1 ^3B2 -112.7861807580 2 ^3B2 -112.6120328488 3 ^3B2 -112.5559050936 1 ^1A2 -112.7537291266 2 ^1A2 -112.7414031818 3 ^1A2 -112.1939562874 1 ^3A2 -112.7786047724 2 ^3A2 -112.7574207520 3 ^3A2 -112.1921116689 Total SCF energy: -112.5372228455 Total RSTAR energy: -112.9597185662 Total CCSD energy: -112.8890456006 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1575229 | 4.28642 | 34572.290 | 91.54 | | ^1A1 | 2 | 0.2788278 | 7.58729 | 61195.625 | 90.77 | | ^1A1 | 3 | 0.5301089 | 14.42500 | 116345.451 | 53.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1023620 | 2.78541 | 22465.868 | 98.45 | | ^3A1 | 2 | 0.1321093 | 3.59488 | 28994.645 | 97.91 | | ^3A1 | 3 | 0.3527739 | 9.59947 | 77424.931 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1943715 | 5.28912 | 42659.620 | 93.34 | | ^1B1 | 2 | 0.3780196 | 10.28644 | 82965.706 | 83.52 | | ^1B1 | 3 | 0.4112042 | 11.18944 | 90248.899 | 60.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1430560 | 3.89275 | 31397.170 | 98.50 | | ^3B1 | 2 | 0.3210330 | 8.73575 | 70458.588 | 94.98 | | ^3B1 | 3 | 0.3476185 | 9.45918 | 76293.441 | 95.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1943715 | 5.28912 | 42659.620 | 93.34 | | ^1B2 | 2 | 0.3780196 | 10.28644 | 82965.706 | 83.52 | | ^1B2 | 3 | 0.4112042 | 11.18944 | 90248.899 | 60.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1430560 | 3.89275 | 31397.170 | 98.50 | | ^3B2 | 2 | 0.3210330 | 8.73575 | 70458.588 | 94.98 | | ^3B2 | 3 | 0.3476185 | 9.45918 | 76293.441 | 95.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1546703 | 4.20879 | 33946.197 | 90.37 | | ^1A2 | 2 | 0.1575224 | 4.28640 | 34572.167 | 87.10 | | ^1A2 | 3 | 0.5126133 | 13.94892 | 112505.609 | 0.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1321163 | 3.59507 | 28996.167 | 97.91 | | ^3A2 | 2 | 0.1470665 | 4.00188 | 32277.365 | 97.09 | | ^3A2 | 3 | 0.4656762 | 12.67169 | 102204.107 | 0.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7315226542 2 ^1A1 -112.6102178127 3 ^1A1 -112.3589367166 1 ^3A1 -112.7866835754 2 ^3A1 -112.7569362765 3 ^3A1 -112.5362716537 1 ^1B1 -112.6946740675 2 ^1B1 -112.5110260246 3 ^1B1 -112.4778413572 1 ^3B1 -112.7459895650 2 ^3B1 -112.5680126497 3 ^3B1 -112.5414271039 1 ^1B2 -112.6946740675 2 ^1B2 -112.5110260246 3 ^1B2 -112.4778413572 1 ^3B2 -112.7459895650 2 ^3B2 -112.5680126497 3 ^3B2 -112.5414271039 1 ^1A2 -112.7343753446 2 ^1A2 -112.7315232172 3 ^1A2 -112.3764323224 1 ^3A2 -112.7569293397 2 ^3A2 -112.7419791024 3 ^3A2 -112.4233694198 Total SCF energy: -112.5372228455 Total RSTAR energy: -112.8890456006 Total CC3 energy: -112.9375994185 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1794877 | 4.88411 | 39392.994 | 88.49 | | ^1A1 | 2 | 0.2836210 | 7.71772 | 62247.624 | 79.29 | | ^1A1 | 3 | 0.4258067 | 11.58679 | 93453.762 | 22.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1301009 | 3.54023 | 28553.848 | 97.74 | | ^3A1 | 2 | 0.1577765 | 4.29332 | 34627.940 | 96.80 | | ^3A1 | 3 | 0.3487282 | 9.48938 | 76536.986 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2032856 | 5.53168 | 44616.032 | 91.19 | | ^1B1 | 2 | 0.3518571 | 9.57452 | 77223.716 | 32.58 | | ^1B1 | 3 | 0.4017610 | 10.93247 | 88176.353 | 79.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1505063 | 4.09548 | 33032.313 | 97.78 | | ^3B1 | 2 | 0.3042478 | 8.27900 | 66774.662 | 77.60 | | ^3B1 | 3 | 0.3505934 | 9.54013 | 76946.365 | 64.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2032856 | 5.53168 | 44616.032 | 91.19 | | ^1B2 | 2 | 0.3518571 | 9.57452 | 77223.716 | 32.58 | | ^1B2 | 3 | 0.4017610 | 10.93247 | 88176.353 | 79.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1505063 | 4.09548 | 33032.313 | 97.78 | | ^3B2 | 2 | 0.3042478 | 8.27900 | 66774.662 | 77.60 | | ^3B2 | 3 | 0.3505934 | 9.54013 | 76946.365 | 64.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1768432 | 4.81215 | 38812.590 | 85.55 | | ^1A2 | 2 | 0.1794768 | 4.88381 | 39390.604 | 82.35 | | ^1A2 | 3 | 0.4400355 | 11.97397 | 96576.619 | 0.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1577788 | 4.29338 | 34628.454 | 96.80 | | ^3A2 | 2 | 0.1700047 | 4.62606 | 37311.722 | 95.76 | | ^3A2 | 3 | 0.3921921 | 10.67209 | 86076.225 | 0.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7581117303 2 ^1A1 -112.6539783717 3 ^1A1 -112.5117927438 1 ^3A1 -112.8074985112 2 ^3A1 -112.7798229151 3 ^3A1 -112.5888712457 1 ^1B1 -112.7343138180 2 ^1B1 -112.5857422739 3 ^1B1 -112.5358383882 1 ^3B1 -112.7870931270 2 ^3B1 -112.6333516680 3 ^3B1 -112.5870059815 1 ^1B2 -112.7343138180 2 ^1B2 -112.5857422739 3 ^1B2 -112.5358383882 1 ^3B2 -112.7870931270 2 ^3B2 -112.6333516680 3 ^3B2 -112.5870059815 1 ^1A2 -112.7607562470 2 ^1A2 -112.7581226211 3 ^1A2 -112.4975639617 1 ^3A2 -112.7798205706 2 ^3A2 -112.7675947004 3 ^3A2 -112.5454072747 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1325.512 197.241 Date and time (Linux) : Wed Oct 9 14:44:04 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 6 seconds Total wall time used in DALTON: 3 minutes 17 seconds Date and time (Linux) : Wed Oct 9 14:44:04 2019 Host name : nazare072.cluster