************************************************************************ *************** 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 17:21:30 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/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 1 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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 3 : 0.00000000 0.00000000 -0.28888916 Isotope 1 1 : 0.00000000 0.00000000 2.01111084 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2888891589 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.305423 0.000000 1.000000 0.000000 IC 1.305423 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 387138.14 MHz ( 12.913538 cm-1) @ Nuclear repulsion energy : 1.304347826087 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.14444336 2.90888470 9.70299492 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 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: 4 1 1 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 -2.498994 -0.574880 -0.164311 -0.065815 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:21:30 2019 Host name : nazare087.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 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 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 4 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 -7.92457140366 4.77D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.944944 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.94974224412 1.28D-01 -2.52D-02 2 0 0 0 Virial theorem: -V/T = 1.967683 @ MULPOP Li 0.11; H -0.11; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.95216397037 2.34D-02 -2.42D-03 2 0 0 0 Virial theorem: -V/T = 1.973016 @ MULPOP Li -0.06; H 0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.95234706669 4.54D-03 -1.83D-04 2 0 0 0 Virial theorem: -V/T = 1.973572 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 5 -7.95235778171 1.09D-03 -1.07D-05 2 0 0 0 Virial theorem: -V/T = 1.973626 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 6 -7.95235852450 1.21D-04 -7.43D-07 2 0 0 0 Virial theorem: -V/T = 1.973659 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 7 -7.95235853195 1.35D-05 -7.46D-09 2 0 0 0 Virial theorem: -V/T = 1.973663 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 8 -7.95235853202 1.45D-06 -6.43D-11 2 0 0 0 Virial theorem: -V/T = 1.973663 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 9 -7.95235853202 2.59D-07 -6.82D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.952358532020 2.59D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43113646 -0.31851065 0.00696163 0.09654842 0.15063601 0.32127294 0.37462551 0.69960448 0.93458603 1.06574590 2.10678726 2 B1 0.04542425 0.18442954 0.36799691 1.81786694 3 B2 0.04542425 0.18442954 0.36799691 1.81786694 4 A2 0.37462551 E(LUMO) : 0.00696163 au (symmetry 1) - E(HOMO) : -0.31851065 au (symmetry 1) ------------------------------------------ gap : 0.32547228 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.952358532020 @ Nuclear repulsion: 1.304347826087 @ Electronic energy: -9.256706358106 @ Final gradient norm: 0.000000258791 Date and time (Linux) : Wed Oct 9 17:21:30 2019 Host name : nazare087.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 Li :s 0.9919 -0.0290 -0.0819 0.0205 0.1941 -0.1482 -0.0000 2 Li :s -0.0130 0.4215 -0.0015 0.0467 0.8229 -0.4278 -0.0000 3 Li :s -0.0015 0.0609 0.8671 -0.7795 -1.4939 0.3797 -0.0000 4 Li :pz -0.0193 0.3809 -0.1264 0.3777 -1.0007 -0.4075 -0.0000 5 Li :pz 0.0040 -0.0320 -0.5091 -1.0613 0.4035 0.2128 0.0000 6 Li :dxx 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 -0.5000 7 Li :dyy 0.0008 -0.0251 -0.0263 0.0157 0.1333 -0.3031 0.5000 8 Li :dzz -0.0044 0.0358 0.0297 0.0198 0.0895 0.4538 0.0000 9 H :s 0.0167 0.7476 -0.1262 0.1607 0.0083 0.1691 -0.0000 10 H :s 0.0133 -0.2857 -0.1288 0.3158 0.5404 -0.0094 0.0000 11 H :pz -0.0009 -0.0235 0.0107 -0.0086 -0.0461 -0.0073 -0.0000 Orbital 8 9 10 11 1 Li :s -0.6222 -0.4429 -2.5357 2.4347 2 Li :s -2.9277 -0.1556 -6.3867 5.8040 3 Li :s -0.5204 0.1504 0.6010 -0.3663 4 Li :pz 0.4145 -0.8663 -3.6449 2.8227 5 Li :pz -0.1665 -0.2127 0.4045 -0.3284 6 Li :dxx 0.8465 -0.3335 1.0130 -0.9007 7 Li :dyy 0.8465 -0.3335 1.0130 -0.9007 8 Li :dzz 1.0995 -0.5432 -0.5008 -0.0300 9 H :s -0.8077 -2.1216 1.1367 -0.0776 10 H :s 0.5016 4.0281 4.5480 -4.3258 11 H :pz -0.0053 0.1493 0.1581 1.2092 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0582 -1.2727 0.1387 -0.3144 2 Li :px 0.9606 0.8503 -0.0430 0.1175 3 Li :dxz -0.0513 0.1042 0.9993 -0.3435 4 H :px 0.0105 -0.0070 -0.0176 1.0919 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0582 -1.2727 0.1387 -0.3144 2 Li :py 0.9606 0.8503 -0.0430 0.1175 3 Li :dyz -0.0513 0.1042 0.9993 -0.3435 4 H :py 0.0105 -0.0070 -0.0176 1.0919 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:30 2019 Host name : nazare087.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 -2.4311 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.9760775044672014 Iter. 1: Coupled cluster CC2 energy : -7.9760764227001175 Iter. 2: Coupled cluster CC2 energy : -7.9761482892269413 Iter. 3: Coupled cluster CC2 energy : -7.9761559421891501 Iter. 4: Coupled cluster CC2 energy : -7.9761543848052359 Iter. 5: Coupled cluster CC2 energy : -7.9761545311791036 Iter. 6: Coupled cluster CC2 energy : -7.9761545409330177 CC2 energy converged to within 0.10D-07 is -7.976154540933 Final 2-norm of the CC vector function: 6.51378671D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9523585320 Total MP2 energy: -7.9760775045 Total CC2 energy: -7.9761545409 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513066535 4.1172634818 2 0.2564079293 6.9772146796 3 0.2898187325 7.8863688808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.824847887438328 @@ 1 2 -7.719746611598416 @@ 1 3 -7.686335808449672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4578 % Double Excitation Contribution : 3.5422 % ||T1||/||T2|| : 5.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.928413 | | 1 1 | 3 1 | 3 | | 0.286191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.085129 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112430 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077940 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.039102 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.055381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1629 % Double Excitation Contribution : 2.8371 % ||T1||/||T2|| : 5.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.968704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050802 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116880 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053748 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.046748 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.054374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1298 % Double Excitation Contribution : 3.8702 % ||T1||/||T2|| : 4.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.299733 | | 1 1 | 3 1 | 3 | | 0.922298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.040610 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.092399 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.107149 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080454 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039345 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1321552838 3.5961282031 2 0.2256774007 6.1409944569 3 0.2898771511 7.8879585315 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.843999257123701 @@ 1 2 -7.750477140271174 @@ 1 3 -7.686277389860384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5129 % Double Excitation Contribution (+/-): 0.0000 % / 0.4871 % ||T1||/||T2|| : 14.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.886945 | | 1 1 | 2 1 | 2 | | -0.339942 | | 1 1 | 3 1 | 3 | | 0.248599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037756 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036045 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019331 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.028274 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.014232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3864 % Double Excitation Contribution (+/-): 0.0000 % / 0.6136 % ||T1||/||T2|| : 12.7273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.304878 | | 1 1 | 2 1 | 2 | | 0.907645 | | 1 1 | 3 1 | 3 | | 0.222288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053739 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017371 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025801 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.026271 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.030830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.0000 % / 0.9143 % ||T1||/||T2|| : 10.4103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.313489 | | 1 1 | 3 1 | 3 | | 0.933533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036185 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.036812 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051102 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040039 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.021705 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019124 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1894933257 5.1563756916 2 0.2944076828 8.0112405722 3 0.4603110380 12.5257005112 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.786661215205612 @@ 2 2 -7.681746858090792 @@ 2 3 -7.515843502930199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7016 % Double Excitation Contribution : 4.2984 % ||T1||/||T2|| : 4.7185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.903627 | | 2 1 | 2 1 | 2 | | -0.371664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091423 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116672 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083693 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.047942 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.059462 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2704 % Double Excitation Contribution : 3.7296 % ||T1||/||T2|| : 5.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.371450 | | 2 1 | 2 1 | 2 | | 0.907485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069604 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076186 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.085625 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.088866 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.059892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0393 % Double Excitation Contribution : 2.9607 % ||T1||/||T2|| : 5.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.983671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.040813 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.039548 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.055420 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083993 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.070640 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.052975 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.065139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1674411024 4.5563041708 2 0.2796943933 7.6108715963 3 0.4145566953 11.2806615138 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.808713438502825 @@ 2 2 -7.696460147674208 @@ 2 3 -7.561597845589198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4737 % Double Excitation Contribution (+/-): 0.0000 % / 0.5263 % ||T1||/||T2|| : 13.7478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.833059 | | 2 1 | 2 1 | 2 | | -0.511392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027372 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041680 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028238 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.019538 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1840 % Double Excitation Contribution (+/-): 0.0000 % / 0.8160 % ||T1||/||T2|| : 11.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.535010 | | 2 1 | 2 1 | 2 | | 0.819277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028086 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040908 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025851 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.018511 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020874 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028877 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039869 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026848 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4163 % Double Excitation Contribution (+/-): 0.0000 % / 0.5837 % ||T1||/||T2|| : 13.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.253889 | | 2 1 | 3 1 | 3 | | 0.960703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019946 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018390 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032806 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038498 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030721 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015280 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1894933257 5.1563756916 2 0.2944076828 8.0112405722 3 0.4603110380 12.5257005112 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.786661215205612 @@ 3 2 -7.681746858090793 @@ 3 3 -7.515843502930200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7016 % Double Excitation Contribution : 4.2984 % ||T1||/||T2|| : 4.7185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.903627 | | 3 1 | 2 1 | 2 | | -0.371664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091423 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116672 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083693 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.047942 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.059462 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2704 % Double Excitation Contribution : 3.7296 % ||T1||/||T2|| : 5.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.371450 | | 3 1 | 2 1 | 2 | | 0.907485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069604 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076186 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.085625 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.088866 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.059892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0393 % Double Excitation Contribution : 2.9607 % ||T1||/||T2|| : 5.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.983671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.040813 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.039548 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.055420 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083993 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.070640 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.052975 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.065139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1674411024 4.5563041708 2 0.2796943933 7.6108715963 3 0.4145566953 11.2806615138 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.808713438502825 @@ 3 2 -7.696460147674209 @@ 3 3 -7.561597845589198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4737 % Double Excitation Contribution (+/-): 0.0000 % / 0.5263 % ||T1||/||T2|| : 13.7478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.833059 | | 3 1 | 2 1 | 2 | | -0.511392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027372 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041680 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028238 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.019538 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1840 % Double Excitation Contribution (+/-): 0.0000 % / 0.8160 % ||T1||/||T2|| : 11.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.535010 | | 3 1 | 2 1 | 2 | | 0.819277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028086 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040908 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025851 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.018511 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020874 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028877 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039869 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026848 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4163 % Double Excitation Contribution (+/-): 0.0000 % / 0.5837 % ||T1||/||T2|| : 13.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.253889 | | 3 1 | 3 1 | 3 | | 0.960703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019946 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018390 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032806 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038498 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030721 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015280 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465870776 12.1522525504 2 0.7284736611 19.8227766803 3 0.8668750941 23.5888712490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.529567463382617 @@ 4 2 -7.247680879785277 @@ 4 3 -7.109279446783251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5629 % Double Excitation Contribution : 4.4371 % ||T1||/||T2|| : 4.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977563 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047451 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043432 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.055534 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.082021 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.096831 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.096254 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.042984 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.059776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.977563 Printed all double excitations greater than 0.042129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1952 % Double Excitation Contribution : 99.8048 % ||T1||/||T2|| : 0.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.044178 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008836 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.707112 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707101 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4442475007 12.0885894267 2 0.7278698066 19.8063449614 3 0.8668757787 23.5888898775 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.531907040201292 @@ 4 2 -7.248284734362648 @@ 4 3 -7.109278762198104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4159 % Double Excitation Contribution (+/-): 0.0000 % / 0.5841 % ||T1||/||T2|| : 13.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.997075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.032264 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.043666 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.035850 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.019047 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.029543 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.015500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.997075 Printed all double excitations greater than 0.015286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution (+/-): 0.0000 % / 99.9993 % ||T1||/||T2|| : 0.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.002590 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999997 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002590 Printed all double excitations greater than 0.199999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9761545409330177 Iter. 1: Coupled cluster CCSD energy : -7.9822340878856100 Iter. 2: Coupled cluster CCSD energy : -7.9847728154788395 Iter. 3: Coupled cluster CCSD energy : -7.9848728654637053 Iter. 4: Coupled cluster CCSD energy : -7.9849231971896257 Iter. 5: Coupled cluster CCSD energy : -7.9849186715972005 Iter. 6: Coupled cluster CCSD energy : -7.9849180751466884 Iter. 7: Coupled cluster CCSD energy : -7.9849200307872881 Iter. 8: Coupled cluster CCSD energy : -7.9849204505092279 Iter. 9: Coupled cluster CCSD energy : -7.9849203739364958 Iter. 10: Coupled cluster CCSD energy : -7.9849203355083622 Iter. 11: Coupled cluster CCSD energy : -7.9849203347598205 CCSD energy converged to within 0.10D-07 is -7.984920334760 Final 2-norm of the CC vector function: 2.74032691D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9761545409 Total CCSD energy: -7.9849203348 +--------------------------------------------+ ! 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: 75 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 0.1423302865 3.8730041103 2 0.2469380101 6.7195250685 3 0.2832784318 7.7083982464 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.842590048272553 @@ 1 2 -7.737982324674059 @@ 1 3 -7.701641902949959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.900896 | | 1 1 | 3 1 | 3 | | 0.282962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8626 % Double Excitation Contribution : 7.1374 % ||T1||/||T2|| : 3.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0775 % Double Excitation Contribution : 7.9225 % ||T1||/||T2|| : 3.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.305130 | | 1 1 | 3 1 | 3 | | 0.896677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106393 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.151263 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.123615 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068774 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056294 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1294586168 3.5227481603 2 0.2220830578 6.0431874121 3 0.2827844233 7.6949555916 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.855461717985568 @@ 1 2 -7.762837276966941 @@ 1 3 -7.702135911439032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.0000 % / 1.2112 % ||T1||/||T2|| : 9.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.894481 | | 1 1 | 2 1 | 2 | | -0.308434 | | 1 1 | 3 1 | 3 | | 0.258317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.0000 % / 1.4761 % ||T1||/||T2|| : 8.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251780 | | 1 1 | 2 1 | 2 | | 0.920775 | | 1 1 | 3 1 | 3 | | 0.218706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8831 % Double Excitation Contribution (+/-): 0.0000 % / 2.1169 % ||T1||/||T2|| : 6.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.318656 | | 1 1 | 3 1 | 3 | | 0.923963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039031 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056332 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075758 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.061996 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036465 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029099 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1804379608 4.9099666762 2 0.2864273240 7.7940839626 3 0.4504793973 12.2581679575 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.804482374003102 @@ 2 2 -7.698493010721692 @@ 2 3 -7.534440937501655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.873951 | | 2 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.384185 | | 2 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8875 % Double Excitation Contribution : 8.1125 % ||T1||/||T2|| : 3.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.956168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056965 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1626215042 4.4251562322 2 0.2737507013 7.4491355120 3 0.4082746389 11.1097180630 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.822298830535907 @@ 2 2 -7.711169633416828 @@ 2 3 -7.576645695832167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.835695 | | 2 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.518010 | | 2 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2231 % Double Excitation Contribution (+/-): 0.0000 % / 1.7769 % ||T1||/||T2|| : 7.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.227006 | | 2 1 | 3 1 | 3 | | 0.961713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026660 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1804379608 4.9099666762 2 0.2864273240 7.7940839626 3 0.4504793973 12.2581679575 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.804482374003102 @@ 3 2 -7.698493010721693 @@ 3 3 -7.534440937501654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.873951 | | 3 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.384185 | | 3 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8875 % Double Excitation Contribution : 8.1125 % ||T1||/||T2|| : 3.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.956168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056965 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1626215042 4.4251562322 2 0.2737507013 7.4491355120 3 0.4082746389 11.1097180630 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.822298830535906 @@ 3 2 -7.711169633416828 @@ 3 3 -7.576645695832168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.835695 | | 3 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.518010 | | 3 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2231 % Double Excitation Contribution (+/-): 0.0000 % / 1.7769 % ||T1||/||T2|| : 7.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.227006 | | 3 1 | 3 1 | 3 | | 0.961713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026660 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4340722586 11.8117070026 2 0.6071128275 16.5203804066 3 0.7075289235 19.2528413767 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550848076198816 @@ 4 2 -7.377807507307335 @@ 4 3 -7.277391411270188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3429 % Double Excitation Contribution : 10.6571 % ||T1||/||T2|| : 2.8954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.189043 Printed all double excitations greater than 0.065290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2484 % Double Excitation Contribution : 98.7516 % ||T1||/||T2|| : 0.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.111733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.022347 Printed all double excitations greater than 0.198748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.634931 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.297497 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.634930 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.297498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4350537718 11.8384153367 2 0.5886773343 16.0187251186 3 0.7125041314 19.3882236715 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.549866562950099 @@ 4 2 -7.396243000488448 @@ 4 3 -7.272416203329200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.0000 % / 1.9902 % ||T1||/||T2|| : 7.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.989999 Printed all double excitations greater than 0.028215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2130 % Double Excitation Contribution (+/-): 0.0000 % / 99.7870 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.046148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.633282 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.294121 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.633289 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.294107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.046148 Printed all double excitations greater than 0.199787 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.9849203347598205 Iter. 1: Coupled cluster CC3 energy : -7.9849203388357308 CC3 energy converged to within 0.10D-07 is -7.984920338836 Final 2-norm of the CC vector function: 1.00763435D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9849203348 Total CC3 energy: -7.9849203388 +--------------------------------------------+ ! 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: 75 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= 0.283278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1423302919 3.8730042581 2 0.2469380092 6.7195250447 3 0.2832784347 7.7083983259 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.842590046918931 @@ 1 2 -7.737982329623158 @@ 1 3 -7.701641904104037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.900896 | | 1 1 | 3 1 | 3 | | 0.282962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8626 % Double Excitation Contribution : 7.1374 % ||T1||/||T2|| : 3.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0775 % Double Excitation Contribution : 7.9225 % ||T1||/||T2|| : 3.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.305130 | | 1 1 | 3 1 | 3 | | 0.896677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106393 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.151263 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.123615 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068774 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056294 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= 0.283278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142330 3.873004 2 0.246938 6.719525 3 0.283278 7.708398 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.701641904104037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.900896 | | 1 1 | 3 1 | 3 | | 0.282962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8626 % Double Excitation Contribution : 7.1374 % ||T1||/||T2|| : 3.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0775 % Double Excitation Contribution : 7.9225 % ||T1||/||T2|| : 3.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.305130 | | 1 1 | 3 1 | 3 | | 0.896677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106393 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.151263 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.123615 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068774 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056294 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= 0.246938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142330 3.873004 2 0.246938 6.719525 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.737982329623158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.900896 | | 1 1 | 3 1 | 3 | | 0.282962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8626 % Double Excitation Contribution : 7.1374 % ||T1||/||T2|| : 3.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.941872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087464 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163972 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.100320 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.085770 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053432 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142330 3.873004 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.842590046918931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.900896 | | 1 1 | 3 1 | 3 | | 0.282962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.107932 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167265 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126796 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065968 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.282784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1294586172 3.5227481712 2 0.2220830634 6.0431875652 3 0.2827844259 7.6949556617 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.855461721663501 @@ 1 2 -7.762837275416955 @@ 1 3 -7.702135912936139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.0000 % / 1.2112 % ||T1||/||T2|| : 9.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.894481 | | 1 1 | 2 1 | 2 | | -0.308434 | | 1 1 | 3 1 | 3 | | 0.258317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.0000 % / 1.4761 % ||T1||/||T2|| : 8.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251780 | | 1 1 | 2 1 | 2 | | 0.920775 | | 1 1 | 3 1 | 3 | | 0.218706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8831 % Double Excitation Contribution (+/-): 0.0000 % / 2.1169 % ||T1||/||T2|| : 6.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.318656 | | 1 1 | 3 1 | 3 | | 0.923963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039031 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056332 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075758 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.061996 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036465 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029099 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= 0.282784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129459 3.522748 2 0.222083 6.043188 3 0.282784 7.694956 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.702135912936140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.0000 % / 1.2112 % ||T1||/||T2|| : 9.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.894481 | | 1 1 | 2 1 | 2 | | -0.308434 | | 1 1 | 3 1 | 3 | | 0.258317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.0000 % / 1.4761 % ||T1||/||T2|| : 8.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251780 | | 1 1 | 2 1 | 2 | | 0.920775 | | 1 1 | 3 1 | 3 | | 0.218706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8831 % Double Excitation Contribution (+/-): 0.0000 % / 2.1169 % ||T1||/||T2|| : 6.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.318656 | | 1 1 | 3 1 | 3 | | 0.923963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039031 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056332 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075758 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.061996 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036465 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029099 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= 0.222083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129459 3.522748 2 0.222083 6.043188 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.762837275416955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.0000 % / 1.2112 % ||T1||/||T2|| : 9.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.894481 | | 1 1 | 2 1 | 2 | | -0.308434 | | 1 1 | 3 1 | 3 | | 0.258317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.0000 % / 1.4761 % ||T1||/||T2|| : 8.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.251780 | | 1 1 | 2 1 | 2 | | 0.920775 | | 1 1 | 3 1 | 3 | | 0.218706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074987 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045046 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037796 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129459 3.522748 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.855461721663501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.0000 % / 1.2112 % ||T1||/||T2|| : 9.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.894481 | | 1 1 | 2 1 | 2 | | -0.308434 | | 1 1 | 3 1 | 3 | | 0.258317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056451 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.052618 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034291 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050997 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022011 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.450479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804379633 4.9099667452 2 0.2864273267 7.7940840360 3 0.4504793997 12.2581680226 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.804482375543713 @@ 2 2 -7.698493012100949 @@ 2 3 -7.534440939184502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.873951 | | 2 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.384185 | | 2 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8875 % Double Excitation Contribution : 8.1125 % ||T1||/||T2|| : 3.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.956168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056965 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= 0.450479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180438 4.909967 2 0.286427 7.794084 3 0.450479 12.258168 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.534440939184501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.873951 | | 2 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.384185 | | 2 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8875 % Double Excitation Contribution : 8.1125 % ||T1||/||T2|| : 3.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.956168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056965 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= 0.286427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180438 4.909967 2 0.286427 7.794084 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.698493012100949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.873951 | | 2 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.384185 | | 2 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180438 4.909967 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.804482375543713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.873951 | | 2 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.408275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626215069 4.4251563058 2 0.2737507038 7.4491355777 3 0.4082746422 11.1097181528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.822298831906960 @@ 2 2 -7.711169635079363 @@ 2 3 -7.576645696609215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.835695 | | 2 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.518010 | | 2 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2231 % Double Excitation Contribution (+/-): 0.0000 % / 1.7769 % ||T1||/||T2|| : 7.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.227006 | | 2 1 | 3 1 | 3 | | 0.961713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026660 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= 0.408275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162622 4.425156 2 0.273751 7.449136 3 0.408275 11.109718 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.576645696609215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.835695 | | 2 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.518010 | | 2 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2231 % Double Excitation Contribution (+/-): 0.0000 % / 1.7769 % ||T1||/||T2|| : 7.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.227006 | | 2 1 | 3 1 | 3 | | 0.961713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026660 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= 0.273751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162622 4.425156 2 0.273751 7.449136 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.711169635079363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.835695 | | 2 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.518010 | | 2 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162622 4.425156 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.822298831906960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.835695 | | 2 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.450479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804379633 4.9099667452 2 0.2864273267 7.7940840360 3 0.4504793997 12.2581680226 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.804482375543713 @@ 3 2 -7.698493012100950 @@ 3 3 -7.534440939184502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.873951 | | 3 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.384185 | | 3 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8875 % Double Excitation Contribution : 8.1125 % ||T1||/||T2|| : 3.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.956168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056965 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= 0.450479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180438 4.909967 2 0.286427 7.794084 3 0.450479 12.258168 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.534440939184502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.873951 | | 3 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.384185 | | 3 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8875 % Double Excitation Contribution : 8.1125 % ||T1||/||T2|| : 3.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.956168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.098135 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159082 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.124502 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.089919 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.125262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056965 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= 0.286427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180438 4.909967 2 0.286427 7.794084 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.698493012100950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.873951 | | 3 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.384185 | | 3 1 | 2 1 | 2 | | 0.876251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076293 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.112415 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.136865 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.132310 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.057736 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180438 4.909967 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.804482375543713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8935 % Double Excitation Contribution : 9.1065 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.873951 | | 3 1 | 2 1 | 2 | | -0.377157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.112738 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156481 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.119959 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076467 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112522 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066587 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.408275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626215069 4.4251563058 2 0.2737507038 7.4491355777 3 0.4082746422 11.1097181528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.822298831906961 @@ 3 2 -7.711169635079364 @@ 3 3 -7.576645696609215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.835695 | | 3 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.518010 | | 3 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2231 % Double Excitation Contribution (+/-): 0.0000 % / 1.7769 % ||T1||/||T2|| : 7.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.227006 | | 3 1 | 3 1 | 3 | | 0.961713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026660 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= 0.408275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162622 4.425156 2 0.273751 7.449136 3 0.408275 11.109718 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.576645696609215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.835695 | | 3 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.518010 | | 3 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2231 % Double Excitation Contribution (+/-): 0.0000 % / 1.7769 % ||T1||/||T2|| : 7.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.227006 | | 3 1 | 3 1 | 3 | | 0.961713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029476 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027218 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057938 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069403 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052447 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.028092 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.046754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026660 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= 0.273751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162622 4.425156 2 0.273751 7.449136 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.711169635079363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.835695 | | 3 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0641 % Double Excitation Contribution (+/-): 0.0000 % / 1.9359 % ||T1||/||T2|| : 7.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.518010 | | 3 1 | 2 1 | 2 | | 0.825641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032991 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049042 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035967 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028034 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.038170 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046014 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.065196 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.047312 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.028581 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162622 4.425156 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.822298831906961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.0000 % / 1.5984 % ||T1||/||T2|| : 7.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.835695 | | 3 1 | 2 1 | 2 | | -0.501241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044993 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065938 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048667 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.033492 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049267 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030834 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.707529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4340722612 11.8117070749 2 0.6071128315 16.5203805159 3 0.7075289276 19.2528414876 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550848077618952 @@ 4 2 -7.377807507365370 @@ 4 3 -7.277391411270187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3429 % Double Excitation Contribution : 10.6571 % ||T1||/||T2|| : 2.8954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.945214 Printed all double excitations greater than 0.065290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2484 % Double Excitation Contribution : 98.7516 % ||T1||/||T2|| : 0.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.111733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.111733 Printed all double excitations greater than 0.198748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.634931 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.297497 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.634930 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.297498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.707529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434072 11.811707 2 0.607113 16.520381 3 0.707529 19.252841 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.277391411270187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3429 % Double Excitation Contribution : 10.6571 % ||T1||/||T2|| : 2.8954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.945214 Printed all double excitations greater than 0.065290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2484 % Double Excitation Contribution : 98.7516 % ||T1||/||T2|| : 0.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.111733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.111733 Printed all double excitations greater than 0.198748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.634931 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.297497 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.634930 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.297498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.607113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434072 11.811707 2 0.607113 16.520381 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.377807507365370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3429 % Double Excitation Contribution : 10.6571 % ||T1||/||T2|| : 2.8954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.945214 Printed all double excitations greater than 0.065290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2484 % Double Excitation Contribution : 98.7516 % ||T1||/||T2|| : 0.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.111733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.512602 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.452870 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.238663 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.452870 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291533 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.238663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.111733 Printed all double excitations greater than 0.198748 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434072 11.811707 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.550848077618952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3429 % Double Excitation Contribution : 10.6571 % ||T1||/||T2|| : 2.8954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068641 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.068641 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.084262 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109355 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.151406 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.124023 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.071038 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.111248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.945214 Printed all double excitations greater than 0.065290 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.712504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4350537746 11.8384154139 2 0.5886773383 16.0187252295 3 0.7125041355 19.3882237827 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.549866564189458 @@ 4 2 -7.396243000488446 @@ 4 3 -7.272416203318582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.0000 % / 1.9902 % ||T1||/||T2|| : 7.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.989999 Printed all double excitations greater than 0.028215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2130 % Double Excitation Contribution (+/-): 0.0000 % / 99.7870 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.046148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.633282 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.294121 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.633289 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.294107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.046148 Printed all double excitations greater than 0.199787 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= 0.712504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435054 11.838415 2 0.588677 16.018725 3 0.712504 19.388224 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.272416203318582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.0000 % / 1.9902 % ||T1||/||T2|| : 7.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.989999 Printed all double excitations greater than 0.028215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2130 % Double Excitation Contribution (+/-): 0.0000 % / 99.7870 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.046148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.633282 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.294121 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.633289 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.294107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009230 Printed all double excitations greater than 0.199787 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= 0.588677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435054 11.838415 2 0.588677 16.018725 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.396243000488447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.0000 % / 1.9902 % ||T1||/||T2|| : 7.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.989999 Printed all double excitations greater than 0.028215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.498320 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.455594 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.455603 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.336272 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.254114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435054 11.838415 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.549866564189458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0098 % Double Excitation Contribution (+/-): 0.0000 % / 1.9902 % ||T1||/||T2|| : 7.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.989999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058203 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079902 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.064247 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.036285 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.989999 Printed all double excitations greater than 0.028215 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9523585320 Total MP2 energy: -7.9760775045 Total CC2 energy: -7.9761545409 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1513067 | 4.11726 | 33207.972 | 96.46 | | ^1A1 | 2 | 0.2564079 | 6.97721 | 56275.035 | 97.16 | | ^1A1 | 3 | 0.2898187 | 7.88637 | 63607.859 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1321553 | 3.59613 | 29004.732 | 99.51 | | ^3A1 | 2 | 0.2256774 | 6.14099 | 49530.464 | 99.39 | | ^3A1 | 3 | 0.2898772 | 7.88796 | 63620.680 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1894933 | 5.15638 | 41588.977 | 95.70 | | ^1B1 | 2 | 0.2944077 | 8.01124 | 64615.017 | 96.27 | | ^1B1 | 3 | 0.4603110 | 12.52570 | 101026.594 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1674411 | 4.55630 | 36749.074 | 99.47 | | ^3B1 | 2 | 0.2796944 | 7.61087 | 61385.823 | 99.18 | | ^3B1 | 3 | 0.4145567 | 11.28066 | 90984.677 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1894933 | 5.15638 | 41588.977 | 95.70 | | ^1B2 | 2 | 0.2944077 | 8.01124 | 64615.017 | 96.27 | | ^1B2 | 3 | 0.4603110 | 12.52570 | 101026.594 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1674411 | 4.55630 | 36749.074 | 99.47 | | ^3B2 | 2 | 0.2796944 | 7.61087 | 61385.823 | 99.18 | | ^3B2 | 3 | 0.4145567 | 11.28066 | 90984.677 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4465871 | 12.15225 | 98014.533 | 95.56 | | ^1A2 | 2 | 0.7284737 | 19.82278 | 159881.487 | 0.20 | | ^1A2 | 3 | 0.8668751 | 23.58887 | 190257.090 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4442475 | 12.08859 | 97501.056 | 99.42 | | ^3A2 | 2 | 0.7278698 | 19.80634 | 159748.956 | 0.00 | | ^3A2 | 3 | 0.8668758 | 23.58889 | 190257.240 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8248478874 2 ^1A1 -7.7197466116 3 ^1A1 -7.6863358084 1 ^3A1 -7.8439992571 2 ^3A1 -7.7504771403 3 ^3A1 -7.6862773899 1 ^1B1 -7.7866612152 2 ^1B1 -7.6817468581 3 ^1B1 -7.5158435029 1 ^3B1 -7.8087134385 2 ^3B1 -7.6964601477 3 ^3B1 -7.5615978456 1 ^1B2 -7.7866612152 2 ^1B2 -7.6817468581 3 ^1B2 -7.5158435029 1 ^3B2 -7.8087134385 2 ^3B2 -7.6964601477 3 ^3B2 -7.5615978456 1 ^1A2 -7.5295674634 2 ^1A2 -7.2476808798 3 ^1A2 -7.1092794468 1 ^3A2 -7.5319070402 2 ^3A2 -7.2482847344 3 ^3A2 -7.1092787622 Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9761545409 Total CCSD energy: -7.9849203348 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1423303 | 3.87300 | 31237.887 | 91.52 | | ^1A1 | 2 | 0.2469380 | 6.71953 | 54196.628 | 92.86 | | ^1A1 | 3 | 0.2832784 | 7.70840 | 62172.429 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1294586 | 3.52275 | 28412.882 | 98.79 | | ^3A1 | 2 | 0.2220831 | 6.04319 | 48741.597 | 98.52 | | ^3A1 | 3 | 0.2827844 | 7.69496 | 62064.006 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 | | ^1B1 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 | | ^1B1 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1626215 | 4.42516 | 35691.294 | 98.40 | | ^3B1 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 | | ^3B1 | 3 | 0.4082746 | 11.10972 | 89605.925 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 | | ^1B2 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 | | ^1B2 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1626215 | 4.42516 | 35691.294 | 98.40 | | ^3B2 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 | | ^3B2 | 3 | 0.4082746 | 11.10972 | 89605.925 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4340723 | 11.81171 | 95267.848 | 89.34 | | ^1A2 | 2 | 0.6071128 | 16.52038 | 133245.863 | 1.25 | | ^1A2 | 3 | 0.7075289 | 19.25284 | 155284.648 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4350538 | 11.83842 | 95483.265 | 98.01 | | ^3A2 | 2 | 0.5886773 | 16.01873 | 129199.740 | 0.00 | | ^3A2 | 3 | 0.7125041 | 19.38822 | 156376.580 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8425900483 2 ^1A1 -7.7379823247 3 ^1A1 -7.7016419029 1 ^3A1 -7.8554617180 2 ^3A1 -7.7628372770 3 ^3A1 -7.7021359114 1 ^1B1 -7.8044823740 2 ^1B1 -7.6984930107 3 ^1B1 -7.5344409375 1 ^3B1 -7.8222988305 2 ^3B1 -7.7111696334 3 ^3B1 -7.5766456958 1 ^1B2 -7.8044823740 2 ^1B2 -7.6984930107 3 ^1B2 -7.5344409375 1 ^3B2 -7.8222988305 2 ^3B2 -7.7111696334 3 ^3B2 -7.5766456958 1 ^1A2 -7.5508480762 2 ^1A2 -7.3778075073 3 ^1A2 -7.2773914113 1 ^3A2 -7.5498665630 2 ^3A2 -7.3962430005 3 ^3A2 -7.2724162033 Total SCF energy: -7.9523585320 Total RSTAR energy: -7.9849203348 Total CC3 energy: -7.9849203388 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1423303 | 3.87300 | 31237.888 | 91.52 | | ^1A1 | 2 | 0.2469380 | 6.71953 | 54196.628 | 92.86 | | ^1A1 | 3 | 0.2832784 | 7.70840 | 62172.429 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1294586 | 3.52275 | 28412.882 | 98.79 | | ^3A1 | 2 | 0.2220831 | 6.04319 | 48741.598 | 98.52 | | ^3A1 | 3 | 0.2827844 | 7.69496 | 62064.007 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 | | ^1B1 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 | | ^1B1 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1626215 | 4.42516 | 35691.295 | 98.40 | | ^3B1 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 | | ^3B1 | 3 | 0.4082746 | 11.10972 | 89605.926 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1804380 | 4.90997 | 39601.555 | 90.89 | | ^1B2 | 2 | 0.2864273 | 7.79408 | 62863.531 | 91.67 | | ^1B2 | 3 | 0.4504794 | 12.25817 | 98868.799 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1626215 | 4.42516 | 35691.295 | 98.40 | | ^3B2 | 2 | 0.2737507 | 7.44914 | 60081.334 | 98.06 | | ^3B2 | 3 | 0.4082746 | 11.10972 | 89605.926 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4340723 | 11.81171 | 95267.849 | 89.34 | | ^1A2 | 2 | 0.6071128 | 16.52038 | 133245.864 | 1.25 | | ^1A2 | 3 | 0.7075289 | 19.25284 | 155284.649 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4350538 | 11.83842 | 95483.266 | 98.01 | | ^3A2 | 2 | 0.5886773 | 16.01873 | 129199.741 | 0.00 | | ^3A2 | 3 | 0.7125041 | 19.38822 | 156376.581 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8425900469 2 ^1A1 -7.7379823296 3 ^1A1 -7.7016419041 1 ^3A1 -7.8554617217 2 ^3A1 -7.7628372754 3 ^3A1 -7.7021359129 1 ^1B1 -7.8044823755 2 ^1B1 -7.6984930121 3 ^1B1 -7.5344409392 1 ^3B1 -7.8222988319 2 ^3B1 -7.7111696351 3 ^3B1 -7.5766456966 1 ^1B2 -7.8044823755 2 ^1B2 -7.6984930121 3 ^1B2 -7.5344409392 1 ^3B2 -7.8222988319 2 ^3B2 -7.7111696351 3 ^3B2 -7.5766456966 1 ^1A2 -7.5508480776 2 ^1A2 -7.3778075074 3 ^1A2 -7.2773914113 1 ^3A2 -7.5498665642 2 ^3A2 -7.3962430005 3 ^3A2 -7.2724162033 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 117.946 16.989 Date and time (Linux) : Wed Oct 9 17:21:47 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 58 seconds Total wall time used in DALTON: 17.03 seconds Date and time (Linux) : Wed Oct 9 17:21:47 2019 Host name : nazare087.cluster