************************************************************************ *************** 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 15:31:20 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.66038862 Isotope 1 5 : 0.00000000 0.00000000 -1.13961138 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1396113759 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.323994 0.000000 1.000000 0.000000 IC 6.323994 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79914.53 MHz ( 2.665662 cm-1) @ Nuclear repulsion energy : 25.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.24544074 0.62384809 2.08093324 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.387605 -7.741042 -1.790676 -0.779286 -0.359801 -0.126690 Huckel EWMO eigenvalues for symmetry : 2 -0.804821 -0.235079 Huckel EWMO eigenvalues for symmetry : 3 -0.804821 -0.235079 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:31:21 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.556008392 2.55D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.994531 @ MULPOP B 0.02; F -0.02; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.874655364 7.11D-01 -3.19D-01 5 1 1 0 Virial theorem: -V/T = 1.977807 @ MULPOP B -0.24; F 0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.896289343 2.07D-01 -2.16D-02 5 1 1 0 Virial theorem: -V/T = 1.987610 @ MULPOP B -0.38; F 0.38; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.898979601 5.56D-02 -2.69D-03 5 1 1 0 Virial theorem: -V/T = 1.985117 @ MULPOP B -0.36; F 0.36; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.899219255 9.20D-03 -2.40D-04 5 1 1 0 Virial theorem: -V/T = 1.985626 @ MULPOP B -0.37; F 0.37; ----------------------------------------------------------------------------- @ 6 -123.899232586 1.25D-03 -1.33D-05 5 1 1 0 Virial theorem: -V/T = 1.985572 @ MULPOP B -0.37; F 0.37; ----------------------------------------------------------------------------- @ 7 -123.899232856 2.37D-04 -2.70D-07 5 1 1 0 Virial theorem: -V/T = 1.985582 @ MULPOP B -0.38; F 0.38; ----------------------------------------------------------------------------- @ 8 -123.899232862 2.62D-05 -6.11D-09 5 1 1 0 Virial theorem: -V/T = 1.985580 @ MULPOP B -0.38; F 0.38; ----------------------------------------------------------------------------- @ 9 -123.899232862 2.22D-06 -7.96D-11 5 1 1 0 Virial theorem: -V/T = 1.985580 @ MULPOP B -0.38; F 0.38; ----------------------------------------------------------------------------- @ 10 -123.899232862 3.40D-07 -5.12D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.899232861809 3.40D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.44225488 -7.66390456 -1.88933674 -0.98055751 -0.36602184 0.24169491 0.46168039 0.88462580 0.89056540 1.37728079 1.75868910 2.20177589 2.56866495 3.86035744 4.98515351 7.98668831 2 B1 -0.88556801 0.16249217 0.52248055 1.17744335 1.44394498 4.19882252 3 B2 -0.88556801 0.16249217 0.52248055 1.17744335 1.44394498 4.19882252 4 A2 0.88462580 3.86035744 E(LUMO) : 0.16249217 au (symmetry 2) - E(HOMO) : -0.36602184 au (symmetry 1) ------------------------------------------ gap : 0.52851401 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.899232861809 @ Nuclear repulsion: 25.000000000000 @ Electronic energy: -148.899232861809 @ Final gradient norm: 0.000000339850 Date and time (Linux) : Wed Oct 9 15:31:21 2019 Host name : nazare076.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 B :s -0.0001 1.0061 -0.0302 -0.0017 -0.0418 -0.0877 0.3784 2 B :s -0.0003 0.0340 0.4334 -0.5202 0.5789 -0.2976 1.7739 3 B :s 0.0003 -0.0150 -0.2312 0.3017 0.3140 1.1498 -2.8995 4 B :pz -0.0006 0.0232 0.3906 -0.4899 -0.5901 0.1445 -0.9715 5 B :pz 0.0006 -0.0114 -0.1942 0.2712 0.1445 1.1145 0.9725 6 B :dxx 0.0002 -0.0027 -0.0193 0.0212 0.0152 -0.0503 0.2161 7 B :dyy 0.0002 -0.0027 -0.0193 0.0212 0.0152 -0.0503 0.2161 8 B :dzz -0.0002 0.0019 0.0459 -0.0503 -0.0344 0.0083 0.1777 9 F :s 1.0009 -0.0003 0.0065 -0.0112 -0.0086 0.0295 -0.0402 10 F :s 0.0062 0.0142 0.9633 0.2329 -0.1567 -0.1873 -0.1117 11 F :s -0.0025 -0.0273 -0.3324 0.3940 0.0666 -0.8142 0.4016 12 F :pz -0.0019 -0.0122 -0.2254 0.9534 0.1179 -0.0613 0.1203 13 F :pz 0.0012 0.0126 0.1354 -0.1926 -0.0578 -0.0237 -0.2783 14 F :dxx -0.0009 -0.0002 0.0011 0.0020 0.0029 0.0166 -0.0118 15 F :dyy -0.0009 -0.0002 0.0011 0.0020 0.0029 0.0166 -0.0118 16 F :dzz -0.0006 0.0023 0.0199 -0.0214 -0.0074 0.0053 0.0024 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 -0.2221 0.9754 -0.3565 -0.1938 -1.4979 0.0000 2 B :s 0.0000 -0.9098 4.4866 0.0856 -1.8436 -4.7293 0.0000 3 B :s -0.0000 -0.0738 -2.4724 1.6166 0.5527 3.1707 -0.0000 4 B :pz 0.0000 0.1641 0.8606 -1.0384 -1.6956 -3.2250 0.0000 5 B :pz -0.0000 -0.5737 -0.9053 0.7724 0.8414 1.1684 -0.0000 6 B :dxx -0.4968 0.4042 -0.2518 -0.4952 0.4935 -0.1219 -0.0947 7 B :dyy 0.4968 0.4042 -0.2518 -0.4952 0.4935 -0.1219 0.0947 8 B :dzz 0.0000 -0.4869 -0.6552 -0.8001 -0.3674 -0.7702 0.0000 9 F :s 0.0000 -0.0451 -0.0465 0.3473 0.4108 -0.5049 0.0000 10 F :s 0.0000 -0.2701 -0.4169 1.5019 1.7672 -1.7716 0.0000 11 F :s -0.0000 1.2817 0.1860 -1.0594 -0.7636 5.7988 -0.0000 12 F :pz -0.0000 0.4869 -0.4875 0.4958 -1.1480 -0.4966 0.0000 13 F :pz 0.0000 -0.5411 1.8236 -1.0121 0.9469 -1.2880 0.0000 14 F :dxx -0.0190 -0.0044 -0.0344 0.0768 0.0771 0.0032 0.5054 15 F :dyy 0.0190 -0.0044 -0.0344 0.0768 0.0771 0.0032 -0.5054 16 F :dzz -0.0000 -0.0123 0.0065 0.0795 0.0807 -0.2760 -0.0000 Orbital 15 1 B :s -1.8597 2 B :s -6.4218 3 B :s 3.6416 4 B :pz -3.4314 5 B :pz 1.6697 6 B :dxx 0.2063 7 B :dyy 0.2063 8 B :dzz -0.2602 9 F :s -0.3828 10 F :s -1.3853 11 F :s 4.6749 12 F :pz -0.3232 13 F :pz -1.7412 14 F :dxx -0.3234 15 F :dyy -0.3234 16 F :dzz 0.6570 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.3258 -0.4047 1.7911 0.7333 -0.4182 0.8203 2 B :px 0.1424 -0.7519 -1.6281 -0.1016 -0.2023 -0.3470 3 B :dxz -0.0658 -0.0198 -0.0942 1.4345 -0.2822 0.5271 4 F :px -0.9306 0.3419 -0.2246 -0.2822 -1.3088 0.1121 5 F :px 0.0808 0.1935 -0.0867 -0.9536 2.0984 -0.7139 6 F :dxz 0.0327 0.0014 -0.0397 -0.0394 0.0503 1.0702 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.3258 -0.4047 1.7911 0.7333 -0.4182 0.8203 2 B :py 0.1424 -0.7519 -1.6281 -0.1016 -0.2023 -0.3470 3 B :dyz -0.0658 -0.0198 -0.0942 1.4345 -0.2822 0.5271 4 F :py -0.9306 0.3419 -0.2246 -0.2822 -1.3088 0.1121 5 F :py 0.0808 0.1935 -0.0867 -0.9536 2.0984 -0.7139 6 F :dyz 0.0327 0.0014 -0.0397 -0.0394 0.0503 1.0702 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9936 -0.1893 2 F :dxy -0.0380 1.0108 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:31:21 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.1465124775336051 Iter. 1: Coupled cluster CC2 energy : -124.1463592557484645 Iter. 2: Coupled cluster CC2 energy : -124.1483960534822018 Iter. 3: Coupled cluster CC2 energy : -124.1488139790155287 Iter. 4: Coupled cluster CC2 energy : -124.1487914792318179 Iter. 5: Coupled cluster CC2 energy : -124.1487890880051452 Iter. 6: Coupled cluster CC2 energy : -124.1487899339475263 Iter. 7: Coupled cluster CC2 energy : -124.1487898732658550 Iter. 8: Coupled cluster CC2 energy : -124.1487898115772310 Iter. 9: Coupled cluster CC2 energy : -124.1487898129535097 CC2 energy converged to within 0.10D-07 is -124.148789812954 Final 2-norm of the CC vector function: 3.16657676D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8992328618 Total MP2 energy: -124.1465124775 Total CC2 energy: -124.1487898130 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3713740848 10.1056029067 2 0.5820551301 15.8385257775 3 0.6542700017 17.8035923946 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.777415728169359 @@ 1 2 -123.566734682819131 @@ 1 3 -123.494519811205109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7323 % Double Excitation Contribution : 2.2677 % ||T1||/||T2|| : 6.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.047476 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.096296 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.039695 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.039696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0822 % Double Excitation Contribution : 1.9178 % ||T1||/||T2|| : 7.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.977739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.051568 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.027889 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.062526 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.027891 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.062524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5199 % Double Excitation Contribution : 3.4801 % ||T1||/||T2|| : 5.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.670023 | | 3 3 | 1 1 | 61 | | -0.670032 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.059652 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.039195 | | 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | 0.039204 | | 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | -0.039206 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.059654 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.039194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196489 Printed all double excitations greater than 0.037310 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3372119874 9.1760049497 2 0.4686325435 12.7521401937 3 0.6099423828 16.5973765237 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.811577825541050 @@ 1 2 -123.680157269481867 @@ 1 3 -123.538847430176588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5365 % Double Excitation Contribution (+/-): 0.1011 % / 0.3623 % ||T1||/||T2|| : 14.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.988543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033132 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.021217 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.018743 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.018743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8225 % Double Excitation Contribution (+/-): 0.0299 % / 0.1476 % ||T1||/||T2|| : 23.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010118 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.009957 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015548 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199822 Printed all double excitations greater than 0.008425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9528 % Double Excitation Contribution (+/-): 0.4836 % / 0.5637 % ||T1||/||T2|| : 9.7206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.662406 | | 2 2 | 2 1 | 57 | | -0.212452 | | 3 3 | 1 1 | 61 | | 0.662321 | | 3 3 | 2 1 | 62 | | -0.212422 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021197 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.041329 | | 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020467 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2891970305 7.8694515100 2 0.5411647355 14.7258415377 3 0.7172769609 19.5180989692 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.859592782427256 @@ 2 2 -123.607625077483917 @@ 2 3 -123.431512852009405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6380 % Double Excitation Contribution : 2.3620 % ||T1||/||T2|| : 6.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.977426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051552 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067895 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.040473 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053823 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.041551 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.040473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6499 % Double Excitation Contribution : 2.3501 % ||T1||/||T2|| : 6.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.977420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.115301 | | 2 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.035757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2920 % Double Excitation Contribution : 4.7080 % ||T1||/||T2|| : 4.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.943283 | | 2 1 | 2 4 | 17 | | 0.226447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.047530 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092935 | | 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.044660 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.051252 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080803 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.051042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195235 Printed all double excitations greater than 0.043396 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812432390 4.9318794128 2 0.4981466690 13.5552604038 3 0.6974002822 18.9772270261 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.967546573920131 @@ 2 2 -123.650643143925905 @@ 2 3 -123.451389530790195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7344 % Double Excitation Contribution (+/-): 0.0506 % / 0.2150 % ||T1||/||T2|| : 19.3784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950109 | | 2 1 | 2 5 | 22 | | -0.302818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010608 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021306 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7465 % Double Excitation Contribution (+/-): 0.0457 % / 0.2079 % ||T1||/||T2|| : 19.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.297541 | | 2 1 | 2 5 | 22 | | 0.952638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013411 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010665 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015082 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.016811 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.013144 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199746 Printed all double excitations greater than 0.010070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4069 % Double Excitation Contribution (+/-): 0.5294 % / 1.0637 % ||T1||/||T2|| : 7.8595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.944129 | | 2 1 | 2 4 | 17 | | 0.279979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036514 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.028039 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.034280 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025243 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2891970305 7.8694515100 2 0.5411647355 14.7258415377 3 0.7172769609 19.5180989692 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.859592782427256 @@ 3 2 -123.607625077483945 @@ 3 3 -123.431512852009405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6380 % Double Excitation Contribution : 2.3620 % ||T1||/||T2|| : 6.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.977426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051552 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067895 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.040473 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053823 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.041551 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.040473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6499 % Double Excitation Contribution : 2.3501 % ||T1||/||T2|| : 6.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.977420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.115301 | | 3 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.035757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2920 % Double Excitation Contribution : 4.7080 % ||T1||/||T2|| : 4.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.943283 | | 3 1 | 2 4 | 17 | | 0.226447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.047530 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080803 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.051042 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092935 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.044660 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.051252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195235 Printed all double excitations greater than 0.043396 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812432390 4.9318794128 2 0.4981466690 13.5552604038 3 0.6974002822 18.9772270261 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.967546573920131 @@ 3 2 -123.650643143925919 @@ 3 3 -123.451389530790195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7344 % Double Excitation Contribution (+/-): 0.0506 % / 0.2150 % ||T1||/||T2|| : 19.3784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950109 | | 3 1 | 2 5 | 22 | | -0.302818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010608 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021306 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7465 % Double Excitation Contribution (+/-): 0.0457 % / 0.2079 % ||T1||/||T2|| : 19.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.297541 | | 3 1 | 2 5 | 22 | | 0.952638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013411 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010665 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015082 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.016811 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.013144 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.016574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199746 Printed all double excitations greater than 0.010070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4069 % Double Excitation Contribution (+/-): 0.5294 % / 1.0637 % ||T1||/||T2|| : 7.8595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.944129 | | 3 1 | 2 4 | 17 | | 0.279979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039639 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036514 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.028039 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.034280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025243 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6524381718 17.7537457654 2 0.6542705850 17.8036082662 3 0.8798587184 23.9421736370 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.496351641180595 @@ 4 2 -123.494519227936465 @@ 4 3 -123.268931094550425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2501 % Double Excitation Contribution : 3.7499 % ||T1||/||T2|| : 5.0663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.667160 | | 3 2 | 1 1 | 11 | | -0.667160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.053958 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.053958 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.053958 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.053958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5690 % Double Excitation Contribution : 4.4310 % ||T1||/||T2|| : 4.6442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.666718 | | 3 2 | 1 1 | 11 | | 0.666718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.058260 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.062409 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056315 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.056315 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195519 Printed all double excitations greater than 0.042100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3411 % Double Excitation Contribution : 16.6589 % ||T1||/||T2|| : 2.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.910419 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.379456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.182583 Printed all double excitations greater than 0.081631 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6318175322 17.1926296200 2 0.6504590776 17.6998918727 3 0.8566933724 23.3118125056 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.516972280727188 @@ 4 2 -123.498330735382211 @@ 4 3 -123.292096440585524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8510 % Double Excitation Contribution (+/-): 0.3126 % / 0.8364 % ||T1||/||T2|| : 9.2755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.667473 | | 2 3 | 2 1 | 17 | | -0.199112 | | 3 2 | 1 1 | 11 | | 0.667473 | | 3 2 | 2 1 | 12 | | -0.199112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.025393 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.022361 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.022361 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.025393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6073 % Double Excitation Contribution (+/-): 0.3415 % / 1.0511 % ||T1||/||T2|| : 8.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.675080 | | 3 2 | 1 1 | 11 | | 0.675080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.027004 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030342 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024165 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.024165 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7705 % Double Excitation Contribution (+/-): 0.0330 % / 0.1965 % ||T1||/||T2|| : 20.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.991514 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.014123 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.014123 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.013761 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.016538 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.014465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199770 Printed all double excitations greater than 0.009580 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.1487898129535097 Iter. 1: Coupled cluster CCSD energy : -124.1543502428604171 Iter. 2: Coupled cluster CCSD energy : -124.1606292543869472 Iter. 3: Coupled cluster CCSD energy : -124.1605089760865894 Iter. 4: Coupled cluster CCSD energy : -124.1604671863200622 Iter. 5: Coupled cluster CCSD energy : -124.1604661981146762 Iter. 6: Coupled cluster CCSD energy : -124.1604556530371184 Iter. 7: Coupled cluster CCSD energy : -124.1604553901524071 Iter. 8: Coupled cluster CCSD energy : -124.1604554001246754 CCSD energy converged to within 0.10D-07 is -124.160455400125 Final 2-norm of the CC vector function: 5.00862991D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1487898130 Total CCSD energy: -124.1604554001 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3715583378 10.1106166860 2 0.5534976418 15.0614369895 3 0.5725889788 15.5809386976 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.788897062334740 @@ 1 2 -123.606957758355449 @@ 1 3 -123.587866421284019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7918 % Double Excitation Contribution : 4.2082 % ||T1||/||T2|| : 4.7711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.057069 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133736 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059472 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053591 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195747 Printed all double excitations greater than 0.041028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0287 % Double Excitation Contribution : 79.9713 % ||T1||/||T2|| : 0.5004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.276711 | | 2 2 | 1 1 | 56 | | -0.238144 | | 3 3 | 1 1 | 61 | | 0.238144 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.495064 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.379453 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.495064 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.379453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.089507 Printed all double excitations greater than 0.178853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8392 % Double Excitation Contribution : 9.1608 % ||T1||/||T2|| : 3.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.936182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.086881 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.175284 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.064112 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.175284 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.064112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190619 Printed all double excitations greater than 0.060534 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401236939 9.2552365127 2 0.4741007125 12.9009366410 3 0.6077874803 16.5387386437 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.820331706258372 @@ 1 2 -123.686354687665158 @@ 1 3 -123.552667919851203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1509 % Double Excitation Contribution (+/-): 0.1187 % / 0.7304 % ||T1||/||T2|| : 10.8059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048020 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032653 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026211 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4532 % Double Excitation Contribution (+/-): 0.0352 % / 0.5116 % ||T1||/||T2|| : 13.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.990127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019002 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016458 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038693 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6669 % Double Excitation Contribution (+/-): 0.5044 % / 0.8287 % ||T1||/||T2|| : 8.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.657980 | | 2 2 | 2 1 | 57 | | -0.220857 | | 3 3 | 1 1 | 61 | | 0.657919 | | 3 3 | 2 1 | 62 | | -0.220837 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.035813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023092 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878189094 7.8319509264 2 0.5317483981 14.4696099646 3 0.7198251346 19.5874383027 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.872636490730642 @@ 2 2 -123.628707001991685 @@ 2 3 -123.440630265482270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4046 % Double Excitation Contribution : 4.5954 % ||T1||/||T2|| : 4.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075996 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098491 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054297 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.085855 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052998 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2880 % Double Excitation Contribution : 8.7120 % ||T1||/||T2|| : 3.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.946386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.242715 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.071072 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.082098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3157 % Double Excitation Contribution : 68.6843 % ||T1||/||T2|| : 0.6752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.405252 | | 2 1 | 1 4 | 16 | | 0.356417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.697469 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.401440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.111921 Printed all double excitations greater than 0.165752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1868639064 5.0848255518 2 0.5012206369 13.6389073250 3 0.7026860989 19.1210614169 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.973591493734247 @@ 2 2 -123.659234763211714 @@ 2 3 -123.457769301198852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5312 % Double Excitation Contribution (+/-): 0.0528 % / 0.4160 % ||T1||/||T2|| : 14.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.949791 | | 2 1 | 2 5 | 22 | | -0.300561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018641 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031866 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.019508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3249 % Double Excitation Contribution (+/-): 0.0681 % / 0.6069 % ||T1||/||T2|| : 12.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.292074 | | 2 1 | 2 5 | 22 | | 0.952265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024088 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.017168 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033763 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029085 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025102 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.028824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1844 % Double Excitation Contribution (+/-): 0.4427 % / 20.3729 % ||T1||/||T2|| : 1.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.504178 | | 2 1 | 1 4 | 16 | | -0.691837 | | 2 1 | 2 4 | 17 | | 0.216857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.382706 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.196609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.177971 Printed all double excitations greater than 0.091248 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878189094 7.8319509264 2 0.5317483981 14.4696099646 3 0.7198251346 19.5874383027 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.872636490730642 @@ 3 2 -123.628707001991700 @@ 3 3 -123.440630265482270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4046 % Double Excitation Contribution : 4.5954 % ||T1||/||T2|| : 4.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075996 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098491 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054297 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.085855 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052998 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2880 % Double Excitation Contribution : 8.7120 % ||T1||/||T2|| : 3.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.946386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.242715 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.071072 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.082098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3157 % Double Excitation Contribution : 68.6843 % ||T1||/||T2|| : 0.6752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.405252 | | 3 1 | 1 4 | 16 | | 0.356417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.697469 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.401440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.111921 Printed all double excitations greater than 0.165752 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1868639064 5.0848255518 2 0.5012206369 13.6389073250 3 0.7026860989 19.1210614169 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.973591493734261 @@ 3 2 -123.659234763211714 @@ 3 3 -123.457769301198852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5312 % Double Excitation Contribution (+/-): 0.0528 % / 0.4160 % ||T1||/||T2|| : 14.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.949791 | | 3 1 | 2 5 | 22 | | -0.300561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018641 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031866 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.019508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3249 % Double Excitation Contribution (+/-): 0.0681 % / 0.6069 % ||T1||/||T2|| : 12.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.292074 | | 3 1 | 2 5 | 22 | | 0.952265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024088 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.017168 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033763 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029085 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025102 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.028824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1844 % Double Excitation Contribution (+/-): 0.4427 % / 20.3729 % ||T1||/||T2|| : 1.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.504178 | | 3 1 | 1 4 | 16 | | -0.691837 | | 3 1 | 2 4 | 17 | | 0.216857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.382706 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.196609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.177971 Printed all double excitations greater than 0.091248 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5535001395 15.0615049564 2 0.6519949965 17.7416863524 3 0.6664771795 18.1357665981 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.606955260616800 @@ 4 2 -123.508460403636690 @@ 4 3 -123.493978220641040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4268 % Double Excitation Contribution : 86.5732 % ||T1||/||T2|| : 0.3938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.194980 | | 3 2 | 1 1 | 11 | | -0.194980 | | 4 1 | 1 5 | 9 | | -0.226567 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.810646 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310682 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.073285 Printed all double excitations greater than 0.186089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8256 % Double Excitation Contribution : 5.1744 % ||T1||/||T2|| : 4.2809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.659188 | | 3 2 | 1 1 | 11 | | -0.659188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.049100 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.049100 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051717 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051717 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.051717 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7265 % Double Excitation Contribution : 14.2735 % ||T1||/||T2|| : 2.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.623801 | | 3 2 | 1 1 | 11 | | 0.623801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.279719 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.093976 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.093976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.185177 Printed all double excitations greater than 0.075561 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5418237275 14.7437736221 2 0.6310070902 17.1705763701 3 0.6621371025 18.0176670953 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.618631672659177 @@ 4 2 -123.529448309946233 @@ 4 3 -123.498318297643749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.0011 % Double Excitation Contribution (+/-): 0.4692 % / 74.5297 % ||T1||/||T2|| : 0.5774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.338847 | | 3 2 | 1 1 | 11 | | -0.338847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.753696 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.284593 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.284593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.100002 Printed all double excitations greater than 0.173204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5368 % Double Excitation Contribution (+/-): 0.3176 % / 1.1456 % ||T1||/||T2|| : 8.2062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.663657 | | 2 3 | 2 1 | 17 | | -0.208191 | | 3 2 | 1 1 | 11 | | 0.663657 | | 3 2 | 2 1 | 12 | | -0.208191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.024901 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8662 % Double Excitation Contribution (+/-): 0.3134 % / 3.8204 % ||T1||/||T2|| : 4.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.661029 | | 2 3 | 2 1 | 17 | | 0.197716 | | 3 2 | 1 1 | 11 | | 0.661029 | | 3 2 | 2 1 | 12 | | -0.197716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.145794 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.046630 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.046630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.1604554001246754 Iter. 1: Coupled cluster CC3 energy : -124.1653470313107306 Iter. 2: Coupled cluster CC3 energy : -124.1652727606950606 Iter. 3: Coupled cluster CC3 energy : -124.1655380950633116 Iter. 4: Coupled cluster CC3 energy : -124.1655654318624755 Iter. 5: Coupled cluster CC3 energy : -124.1655629820811839 Iter. 6: Coupled cluster CC3 energy : -124.1655626749589914 Iter. 7: Coupled cluster CC3 energy : -124.1655626896829148 Iter. 8: Coupled cluster CC3 energy : -124.1655626734287523 Iter. 9: Coupled cluster CC3 energy : -124.1655626771306089 CC3 energy converged to within 0.10D-07 is -124.165562677131 Final 2-norm of the CC vector function: 1.70827509D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1604554001 Total CC3 energy: -124.1655626771 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.572589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3677614492 10.0072980914 2 0.5233225179 14.2403301016 3 0.5667689651 15.4225680683 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.797801227943950 @@ 1 2 -123.642240159184212 @@ 1 3 -123.598793712006554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2091 % Double Excitation Contribution : 4.7909 % ||T1||/||T2|| : 4.4579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.973170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063877 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138689 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059703 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059860 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.043776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4367 % Double Excitation Contribution : 85.5633 % ||T1||/||T2|| : 0.4108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.257650 | | 2 2 | 1 1 | 56 | | -0.188682 | | 3 3 | 1 1 | 61 | | 0.188682 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.518864 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.385806 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.518864 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.385806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.075991 Printed all double excitations greater than 0.185001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3500 % Double Excitation Contribution : 30.6500 % ||T1||/||T2|| : 1.5042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.806954 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.231375 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.291739 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.231375 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.291739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.166553 Printed all double excitations greater than 0.110725 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= 0.566769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367773 10.007611 2 0.523380 14.241902 3 0.566787 15.423071 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.598775225200058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2091 % Double Excitation Contribution : 4.7909 % ||T1||/||T2|| : 4.4579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.973169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063877 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138689 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059703 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059860 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.043776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4391 % Double Excitation Contribution : 85.5609 % ||T1||/||T2|| : 0.4108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.257668 | | 2 2 | 1 1 | 56 | | -0.188700 | | 3 3 | 1 1 | 61 | | 0.188700 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.518842 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.385821 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.518842 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.385821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.075998 Printed all double excitations greater than 0.184998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3548 % Double Excitation Contribution : 30.6452 % ||T1||/||T2|| : 1.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.806974 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.231348 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.291720 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.231348 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.291720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.166559 Printed all double excitations greater than 0.110716 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= 0.523380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367874 10.010360 2 0.523820 14.253880 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= 0.523820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367873 10.010337 2 0.523817 14.253780 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.641745888208163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2177 % Double Excitation Contribution : 4.7823 % ||T1||/||T2|| : 4.4621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.973210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063759 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138597 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059723 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059782 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4831 % Double Excitation Contribution : 85.5169 % ||T1||/||T2|| : 0.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.258009 | | 2 2 | 1 1 | 56 | | -0.189020 | | 3 3 | 1 1 | 61 | | 0.189020 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.518551 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.385932 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.518551 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.385932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.076113 Printed all double excitations greater than 0.184951 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368202 10.019296 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368202 10.019281 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.797360870762304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2481 % Double Excitation Contribution : 4.7519 % ||T1||/||T2|| : 4.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.973359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.063387 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138361 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059719 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059461 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043598 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.607787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3362118444 9.1487896734 2 0.4740634604 12.8999229614 3 0.6099389971 16.5972843942 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.829350832750535 @@ 1 2 -123.691499216709488 @@ 1 3 -123.555623680050473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0279 % Double Excitation Contribution (+/-): 0.1393 % / 0.8327 % ||T1||/||T2|| : 10.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049482 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033237 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019810 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029207 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019810 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3808 % Double Excitation Contribution (+/-): 0.0409 % / 0.5783 % ||T1||/||T2|| : 12.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.989951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020631 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016654 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.040911 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.040911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2933 % Double Excitation Contribution (+/-): 0.6958 % / 1.0108 % ||T1||/||T2|| : 7.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.656123 | | 2 2 | 2 1 | 57 | | -0.222058 | | 3 3 | 1 1 | 61 | | 0.656082 | | 3 3 | 2 1 | 62 | | -0.222044 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.026188 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.026186 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026128 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= 0.609939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336208 9.148686 2 0.474063 12.899909 3 0.609943 16.597404 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.555619290906591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0279 % Double Excitation Contribution (+/-): 0.1393 % / 0.8327 % ||T1||/||T2|| : 10.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049482 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033237 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019811 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029207 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019811 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3808 % Double Excitation Contribution (+/-): 0.0409 % / 0.5783 % ||T1||/||T2|| : 12.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.989951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020631 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016654 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.040911 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.040911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2933 % Double Excitation Contribution (+/-): 0.6958 % / 1.0108 % ||T1||/||T2|| : 7.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.656123 | | 2 2 | 2 1 | 57 | | -0.222058 | | 3 3 | 1 1 | 61 | | 0.656082 | | 3 3 | 2 1 | 62 | | -0.222044 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.026187 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.026186 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026128 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= 0.474063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336516 9.157058 2 0.474122 12.901518 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.691440592072837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.1384 % / 0.8283 % ||T1||/||T2|| : 10.1215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049406 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033220 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019688 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029084 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019688 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3833 % Double Excitation Contribution (+/-): 0.0406 % / 0.5761 % ||T1||/||T2|| : 12.6943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.989959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020559 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016647 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.040860 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.040860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015706 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336798 9.164746 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336798 9.164735 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.828764844280016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0384 % Double Excitation Contribution (+/-): 0.1375 % / 0.8240 % ||T1||/||T2|| : 10.1486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049338 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033208 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028965 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019612 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2851120651 7.7582939466 2 0.5296117956 14.4114700522 3 0.6841190212 18.6158255304 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.880450612019104 @@ 2 2 -123.635950881529354 @@ 2 3 -123.481443655959865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9260 % Double Excitation Contribution : 5.0740 % ||T1||/||T2|| : 4.3253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084502 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101837 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054808 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087512 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052186 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049910 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2453 % Double Excitation Contribution : 9.7547 % ||T1||/||T2|| : 3.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.941274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258473 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075387 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189995 Printed all double excitations greater than 0.062465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7932 % Double Excitation Contribution : 92.2068 % ||T1||/||T2|| : 0.2907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.246294 | | 2 1 | 2 5 | 22 | | -0.057265 | | 2 1 | 3 5 | 23 | | 0.080293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.831361 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.438917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.055833 Printed all double excitations greater than 0.192049 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= 0.684119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285180 7.760148 2 0.529660 14.412791 3 0.684650 18.630275 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= 0.684650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285179 7.760123 2 0.529660 14.412773 3 0.684642 18.630064 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.480920392618842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9316 % Double Excitation Contribution : 5.0684 % ||T1||/||T2|| : 4.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084387 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101796 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054798 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087497 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052181 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049855 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2537 % Double Excitation Contribution : 9.7463 % ||T1||/||T2|| : 3.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.941317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258352 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075346 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190004 Printed all double excitations greater than 0.062438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8619 % Double Excitation Contribution : 92.1381 % ||T1||/||T2|| : 0.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.247499 | | 2 1 | 2 5 | 22 | | -0.057387 | | 2 1 | 3 5 | 23 | | 0.080327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.830766 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.439208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.056078 Printed all double excitations greater than 0.191977 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= 0.529660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285455 7.767630 2 0.529856 14.418105 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= 0.529856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285455 7.767621 2 0.529855 14.418099 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.635707276494202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9566 % Double Excitation Contribution : 5.0434 % ||T1||/||T2|| : 4.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083913 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101674 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054769 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087462 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052182 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049482 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194891 Printed all double excitations greater than 0.044915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3059 % Double Excitation Contribution : 9.6941 % ||T1||/||T2|| : 3.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.941582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.257559 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075233 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190059 Printed all double excitations greater than 0.062271 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285834 7.777926 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285833 7.777913 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.879729638443976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9903 % Double Excitation Contribution : 5.0097 % ||T1||/||T2|| : 4.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083280 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101497 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054721 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087401 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052168 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049008 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044765 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.702686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857070950 5.0533471136 2 0.4993958574 13.5892525491 3 0.6693665926 18.2143915298 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.979855582091020 @@ 2 2 -123.666166819711933 @@ 2 3 -123.496196084483969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4735 % Double Excitation Contribution (+/-): 0.0593 % / 0.4671 % ||T1||/||T2|| : 13.7457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950551 | | 2 1 | 2 5 | 22 | | -0.297440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021071 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032865 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020099 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015204 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2221 % Double Excitation Contribution (+/-): 0.0838 % / 0.6941 % ||T1||/||T2|| : 11.2936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.289482 | | 2 1 | 2 5 | 22 | | 0.952586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024806 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036584 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029350 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025483 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032943 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3815 % Double Excitation Contribution (+/-): 0.4677 % / 75.1508 % ||T1||/||T2|| : 0.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.483670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.765788 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.098755 Printed all double excitations greater than 0.173918 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= 0.669367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185741 5.054268 2 0.499427 13.590095 3 0.669845 18.227412 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= 0.669845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185740 5.054255 2 0.499426 13.590083 3 0.669840 18.227263 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.495723054391149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4736 % Double Excitation Contribution (+/-): 0.0593 % / 0.4670 % ||T1||/||T2|| : 13.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950541 | | 2 1 | 2 5 | 22 | | -0.297473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021054 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032864 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020100 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015205 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2222 % Double Excitation Contribution (+/-): 0.0838 % / 0.6940 % ||T1||/||T2|| : 11.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.289500 | | 2 1 | 2 5 | 22 | | 0.952581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024803 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036564 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029353 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025478 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032943 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5710 % Double Excitation Contribution (+/-): 0.4658 % / 74.9632 % ||T1||/||T2|| : 0.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.485577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.764589 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.099138 Printed all double excitations greater than 0.173700 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= 0.499426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185951 5.059972 2 0.499646 13.596056 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= 0.499646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185950 5.059967 2 0.499646 13.596051 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.665916972994026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.0590 % / 0.4641 % ||T1||/||T2|| : 13.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950490 | | 2 1 | 2 5 | 22 | | -0.297674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020941 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032802 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020086 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015061 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2285 % Double Excitation Contribution (+/-): 0.0827 % / 0.6888 % ||T1||/||T2|| : 11.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.289699 | | 2 1 | 2 5 | 22 | | 0.952550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024747 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036463 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029331 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025473 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032688 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017567 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186267 5.068570 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186266 5.068564 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.979296368894282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4816 % Double Excitation Contribution (+/-): 0.0585 % / 0.4600 % ||T1||/||T2|| : 13.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950432 | | 2 1 | 2 5 | 22 | | -0.297914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020775 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032720 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020071 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.014868 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014401 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2851120651 7.7582939466 2 0.5296117956 14.4114700522 3 0.6841190212 18.6158255304 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.880450612019104 @@ 3 2 -123.635950881529368 @@ 3 3 -123.481443655959865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9260 % Double Excitation Contribution : 5.0740 % ||T1||/||T2|| : 4.3253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084502 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101837 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054808 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087512 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052186 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049910 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2453 % Double Excitation Contribution : 9.7547 % ||T1||/||T2|| : 3.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.941274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258473 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075387 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189995 Printed all double excitations greater than 0.062465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7932 % Double Excitation Contribution : 92.2068 % ||T1||/||T2|| : 0.2907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.246294 | | 3 1 | 2 5 | 22 | | -0.057265 | | 3 1 | 3 5 | 23 | | 0.080293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.831361 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.438917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.055833 Printed all double excitations greater than 0.192049 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= 0.684119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285180 7.760148 2 0.529660 14.412791 3 0.684650 18.630275 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= 0.684650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285179 7.760123 2 0.529660 14.412773 3 0.684642 18.630064 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.480920392618856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9316 % Double Excitation Contribution : 5.0684 % ||T1||/||T2|| : 4.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084387 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101796 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054798 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087497 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052181 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049855 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2537 % Double Excitation Contribution : 9.7463 % ||T1||/||T2|| : 3.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.941317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.258352 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075346 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190004 Printed all double excitations greater than 0.062438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8619 % Double Excitation Contribution : 92.1381 % ||T1||/||T2|| : 0.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.247499 | | 3 1 | 2 5 | 22 | | -0.057387 | | 3 1 | 3 5 | 23 | | 0.080327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.830766 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.439208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.056078 Printed all double excitations greater than 0.191977 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= 0.529660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285455 7.767630 2 0.529856 14.418105 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= 0.529856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285455 7.767621 2 0.529855 14.418099 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.635707276494216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9566 % Double Excitation Contribution : 5.0434 % ||T1||/||T2|| : 4.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083913 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101674 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054769 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087462 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052182 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049482 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194891 Printed all double excitations greater than 0.044915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3059 % Double Excitation Contribution : 9.6941 % ||T1||/||T2|| : 3.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.941582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.257559 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075233 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.086519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190059 Printed all double excitations greater than 0.062271 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285834 7.777926 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285833 7.777913 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.879729638443976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9903 % Double Excitation Contribution : 5.0097 % ||T1||/||T2|| : 4.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083280 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101497 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054721 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.087401 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.052168 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049008 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.054721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044765 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.702686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857070950 5.0533471136 2 0.4993958574 13.5892525491 3 0.6693665926 18.2143915298 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.979855582091020 @@ 3 2 -123.666166819711947 @@ 3 3 -123.496196084483969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4735 % Double Excitation Contribution (+/-): 0.0593 % / 0.4671 % ||T1||/||T2|| : 13.7457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950551 | | 3 1 | 2 5 | 22 | | -0.297440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021071 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032865 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020099 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015204 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2221 % Double Excitation Contribution (+/-): 0.0838 % / 0.6941 % ||T1||/||T2|| : 11.2936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.289482 | | 3 1 | 2 5 | 22 | | 0.952586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024806 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036584 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029350 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025483 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018379 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3815 % Double Excitation Contribution (+/-): 0.4677 % / 75.1508 % ||T1||/||T2|| : 0.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.483670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.765788 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.098755 Printed all double excitations greater than 0.173918 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= 0.669367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185741 5.054268 2 0.499427 13.590095 3 0.669845 18.227412 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= 0.669845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185740 5.054255 2 0.499426 13.590083 3 0.669840 18.227263 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.495723054391149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4736 % Double Excitation Contribution (+/-): 0.0593 % / 0.4670 % ||T1||/||T2|| : 13.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950541 | | 3 1 | 2 5 | 22 | | -0.297473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021054 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032864 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020100 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015205 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2222 % Double Excitation Contribution (+/-): 0.0838 % / 0.6940 % ||T1||/||T2|| : 11.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.289500 | | 3 1 | 2 5 | 22 | | 0.952581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024803 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036564 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029353 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025478 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018379 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5710 % Double Excitation Contribution (+/-): 0.4658 % / 74.9632 % ||T1||/||T2|| : 0.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.485577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.764589 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.358638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.099138 Printed all double excitations greater than 0.173700 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= 0.499426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185951 5.059972 2 0.499646 13.596056 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= 0.499646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185950 5.059967 2 0.499646 13.596051 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.665916972994040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.0590 % / 0.4641 % ||T1||/||T2|| : 13.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950490 | | 3 1 | 2 5 | 22 | | -0.297674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020941 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032802 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020086 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015061 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2285 % Double Excitation Contribution (+/-): 0.0827 % / 0.6888 % ||T1||/||T2|| : 11.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.289699 | | 3 1 | 2 5 | 22 | | 0.952550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024747 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036463 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029331 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.025473 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018221 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017567 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186267 5.068570 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186266 5.068564 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.979296368894282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4816 % Double Excitation Contribution (+/-): 0.0585 % / 0.4600 % ||T1||/||T2|| : 13.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950432 | | 3 1 | 2 5 | 22 | | -0.297914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020775 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032720 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020071 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.014868 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014401 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.666477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5223249623 14.2131852321 2 0.6523162780 17.7504288675 3 0.6646155555 18.0851092335 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.643237714813807 @@ 4 2 -123.513246399115673 @@ 4 3 -123.500947121600220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3004 % Double Excitation Contribution : 90.6996 % ||T1||/||T2|| : 0.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.151352 | | 3 2 | 1 1 | 11 | | -0.151352 | | 4 1 | 1 5 | 9 | | -0.206935 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836845 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310583 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.060993 Printed all double excitations greater than 0.190473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2961 % Double Excitation Contribution : 6.7039 % ||T1||/||T2|| : 3.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.652942 | | 3 2 | 1 1 | 11 | | -0.652942 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.054912 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054912 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062899 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062899 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062899 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3061 % Double Excitation Contribution : 11.6939 % ||T1||/||T2|| : 2.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.634228 | | 3 2 | 1 1 | 11 | | 0.634228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.215510 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.068597 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.068597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.187943 Printed all double excitations greater than 0.068393 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= 0.664616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522345 14.213739 2 0.652317 17.750442 3 0.664616 18.085122 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 -123.500946667248783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3012 % Double Excitation Contribution : 90.6988 % ||T1||/||T2|| : 0.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.151365 | | 3 2 | 1 1 | 11 | | -0.151365 | | 4 1 | 1 5 | 9 | | -0.206933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836841 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310582 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.060996 Printed all double excitations greater than 0.190472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2961 % Double Excitation Contribution : 6.7039 % ||T1||/||T2|| : 3.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.652942 | | 3 2 | 1 1 | 11 | | -0.652942 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.054912 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054912 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062899 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062899 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062899 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3048 % Double Excitation Contribution : 11.6952 % ||T1||/||T2|| : 2.7478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.634223 | | 3 2 | 1 1 | 11 | | 0.634223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.215538 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.068596 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.068596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.187941 Printed all double excitations greater than 0.068397 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= 0.652317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522481 14.217418 2 0.652328 17.750753 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.513234490846642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3068 % Double Excitation Contribution : 90.6932 % ||T1||/||T2|| : 0.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.151406 | | 3 2 | 1 1 | 11 | | -0.151406 | | 4 1 | 1 5 | 9 | | -0.207005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836791 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.310606 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.310606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.061014 Printed all double excitations greater than 0.190466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3029 % Double Excitation Contribution : 6.6971 % ||T1||/||T2|| : 3.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.652970 | | 3 2 | 1 1 | 11 | | -0.652970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.054904 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054904 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062840 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062840 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062840 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.193187 Printed all double excitations greater than 0.051757 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523828 14.254093 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523815 14.253732 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.641747631157386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4077 % Double Excitation Contribution : 90.5923 % ||T1||/||T2|| : 0.3223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.152339 | | 3 2 | 1 1 | 11 | | -0.152339 | | 4 1 | 1 5 | 9 | | -0.207949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.835856 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.311048 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.311048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.061344 Printed all double excitations greater than 0.190360 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.662137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5082873572 13.8312025648 2 0.6323961589 17.2083748527 3 0.6603286422 17.9684563885 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.657275319968932 @@ 4 2 -123.533166518233415 @@ 4 3 -123.505234034903211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8005 % Double Excitation Contribution (+/-): 0.6221 % / 83.5774 % ||T1||/||T2|| : 0.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.269443 | | 3 2 | 1 1 | 11 | | -0.269443 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.803620 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295259 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.079500 Printed all double excitations greater than 0.183521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.4075 % / 1.4862 % ||T1||/||T2|| : 7.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661261 | | 2 3 | 2 1 | 17 | | -0.209684 | | 3 2 | 1 1 | 11 | | 0.661261 | | 3 2 | 2 1 | 12 | | -0.209684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030474 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5476 % Double Excitation Contribution (+/-): 0.4095 % / 3.0429 % ||T1||/||T2|| : 5.2882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.662430 | | 2 3 | 2 1 | 17 | | 0.201260 | | 3 2 | 1 1 | 11 | | 0.662430 | | 3 2 | 2 1 | 12 | | -0.201260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.109458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037161 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= 0.660329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508308 13.831768 2 0.632393 17.208277 3 0.660326 17.968374 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.505237063046096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8041 % Double Excitation Contribution (+/-): 0.6221 % / 83.5738 % ||T1||/||T2|| : 0.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.269473 | | 3 2 | 1 1 | 11 | | -0.269473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.803602 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295253 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.079509 Printed all double excitations greater than 0.183517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1063 % Double Excitation Contribution (+/-): 0.4075 % / 1.4862 % ||T1||/||T2|| : 7.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661261 | | 2 3 | 2 1 | 17 | | -0.209684 | | 3 2 | 1 1 | 11 | | 0.661261 | | 3 2 | 2 1 | 12 | | -0.209684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030474 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5472 % Double Excitation Contribution (+/-): 0.4095 % / 3.0434 % ||T1||/||T2|| : 5.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.662429 | | 2 3 | 2 1 | 17 | | 0.201260 | | 3 2 | 1 1 | 11 | | 0.662429 | | 3 2 | 2 1 | 12 | | -0.201260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.109474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037164 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= 0.632393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508626 13.840424 2 0.632404 17.208592 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.533158534105254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8378 % Double Excitation Contribution (+/-): 0.6203 % / 83.5419 % ||T1||/||T2|| : 0.4338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.269754 | | 3 2 | 1 1 | 11 | | -0.269754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.803338 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295352 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.079593 Printed all double excitations greater than 0.183480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1102 % Double Excitation Contribution (+/-): 0.4067 % / 1.4830 % ||T1||/||T2|| : 7.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661283 | | 2 3 | 2 1 | 17 | | -0.209672 | | 3 2 | 1 1 | 11 | | 0.661283 | | 3 2 | 2 1 | 12 | | -0.209672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030411 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027494 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509969 13.876966 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509957 13.876635 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.655605690419335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0287 % Double Excitation Contribution (+/-): 0.6136 % / 83.3578 % ||T1||/||T2|| : 0.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.271351 | | 3 2 | 1 1 | 11 | | -0.271351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.802087 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.295532 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.295532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.080072 Printed all double excitations greater than 0.183272 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.8992328618 Total MP2 energy: -124.1465124775 Total CC2 energy: -124.1487898130 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3713741 | 10.10560 | 81507.190 | 97.73 | | ^1A1 | 2 | 0.5820551 | 15.83853 | 127746.334 | 98.08 | | ^1A1 | 3 | 0.6542700 | 17.80359 | 143595.666 | 96.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3372120 | 9.17600 | 74009.476 | 99.54 | | ^3A1 | 2 | 0.4686325 | 12.75214 | 102852.954 | 99.82 | | ^3A1 | 3 | 0.6099424 | 16.59738 | 133866.878 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2891970 | 7.86945 | 63471.411 | 97.64 | | ^1B1 | 2 | 0.5411647 | 14.72584 | 118771.930 | 97.65 | | ^1B1 | 3 | 0.7172770 | 19.51810 | 157424.095 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1812432 | 4.93188 | 39778.293 | 99.73 | | ^3B1 | 2 | 0.4981467 | 13.55526 | 109330.556 | 99.75 | | ^3B1 | 3 | 0.6974003 | 18.97723 | 153061.668 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2891970 | 7.86945 | 63471.411 | 97.64 | | ^1B2 | 2 | 0.5411647 | 14.72584 | 118771.930 | 97.65 | | ^1B2 | 3 | 0.7172770 | 19.51810 | 157424.095 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1812432 | 4.93188 | 39778.293 | 99.73 | | ^3B2 | 2 | 0.4981467 | 13.55526 | 109330.556 | 99.75 | | ^3B2 | 3 | 0.6974003 | 18.97723 | 153061.668 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6524382 | 17.75375 | 143193.626 | 96.25 | | ^1A2 | 2 | 0.6542706 | 17.80361 | 143595.794 | 95.57 | | ^1A2 | 3 | 0.8798587 | 23.94217 | 193106.666 | 83.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6318175 | 17.19263 | 138667.919 | 98.85 | | ^3A2 | 2 | 0.6504591 | 17.69989 | 142759.265 | 98.61 | | ^3A2 | 3 | 0.8566934 | 23.31181 | 188022.460 | 99.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7774157282 2 ^1A1 -123.5667346828 3 ^1A1 -123.4945198112 1 ^3A1 -123.8115778255 2 ^3A1 -123.6801572695 3 ^3A1 -123.5388474302 1 ^1B1 -123.8595927824 2 ^1B1 -123.6076250775 3 ^1B1 -123.4315128520 1 ^3B1 -123.9675465739 2 ^3B1 -123.6506431439 3 ^3B1 -123.4513895308 1 ^1B2 -123.8595927824 2 ^1B2 -123.6076250775 3 ^1B2 -123.4315128520 1 ^3B2 -123.9675465739 2 ^3B2 -123.6506431439 3 ^3B2 -123.4513895308 1 ^1A2 -123.4963516412 2 ^1A2 -123.4945192279 3 ^1A2 -123.2689310946 1 ^3A2 -123.5169722807 2 ^3A2 -123.4983307354 3 ^3A2 -123.2920964406 Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1487898130 Total CCSD energy: -124.1604554001 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3715583 | 10.11062 | 81547.628 | 95.79 | | ^1A1 | 2 | 0.5534976 | 15.06144 | 121478.690 | 20.03 | | ^1A1 | 3 | 0.5725890 | 15.58094 | 125668.754 | 90.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3401237 | 9.25524 | 74648.522 | 99.15 | | ^3A1 | 2 | 0.4741007 | 12.90094 | 104053.078 | 99.45 | | ^3A1 | 3 | 0.6077875 | 16.53874 | 133393.932 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2878189 | 7.83195 | 63168.948 | 95.40 | | ^1B1 | 2 | 0.5317484 | 14.46961 | 116705.283 | 91.29 | | ^1B1 | 3 | 0.7198251 | 19.58744 | 157983.355 | 31.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1868639 | 5.08483 | 41011.887 | 99.53 | | ^3B1 | 2 | 0.5012206 | 13.63891 | 110005.214 | 99.32 | | ^3B1 | 3 | 0.7026861 | 19.12106 | 154221.771 | 79.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2878189 | 7.83195 | 63168.948 | 95.40 | | ^1B2 | 2 | 0.5317484 | 14.46961 | 116705.283 | 91.29 | | ^1B2 | 3 | 0.7198251 | 19.58744 | 157983.355 | 31.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1868639 | 5.08483 | 41011.887 | 99.53 | | ^3B2 | 2 | 0.5012206 | 13.63891 | 110005.214 | 99.32 | | ^3B2 | 3 | 0.7026861 | 19.12106 | 154221.771 | 79.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5535001 | 15.06150 | 121479.238 | 13.43 | | ^1A2 | 2 | 0.6519950 | 17.74169 | 143096.360 | 94.83 | | ^1A2 | 3 | 0.6664772 | 18.13577 | 146274.832 | 85.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5418237 | 14.74377 | 118916.562 | 25.00 | | ^3A2 | 2 | 0.6310071 | 17.17058 | 138490.047 | 98.54 | | ^3A2 | 3 | 0.6621371 | 18.01767 | 145322.295 | 95.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7888970623 2 ^1A1 -123.6069577584 3 ^1A1 -123.5878664213 1 ^3A1 -123.8203317063 2 ^3A1 -123.6863546877 3 ^3A1 -123.5526679199 1 ^1B1 -123.8726364907 2 ^1B1 -123.6287070020 3 ^1B1 -123.4406302655 1 ^3B1 -123.9735914937 2 ^3B1 -123.6592347632 3 ^3B1 -123.4577693012 1 ^1B2 -123.8726364907 2 ^1B2 -123.6287070020 3 ^1B2 -123.4406302655 1 ^3B2 -123.9735914937 2 ^3B2 -123.6592347632 3 ^3B2 -123.4577693012 1 ^1A2 -123.6069552606 2 ^1A2 -123.5084604036 3 ^1A2 -123.4939782206 1 ^3A2 -123.6186316727 2 ^3A2 -123.5294483099 3 ^3A2 -123.4983182976 Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1604554001 Total CC3 energy: -124.1655626771 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3682018 | 10.01928 | 80810.955 | 95.25 | | ^1A1 | 2 | 0.5238168 | 14.25378 | 114964.496 | 14.48 | | ^1A1 | 3 | 0.5667875 | 15.42307 | 124395.466 | 69.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3367978 | 9.16474 | 73918.580 | 99.04 | | ^3A1 | 2 | 0.4741221 | 12.90152 | 104057.769 | 99.38 | | ^3A1 | 3 | 0.6099434 | 16.59740 | 133867.099 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2858330 | 7.77791 | 62733.100 | 94.99 | | ^1B1 | 2 | 0.5298554 | 14.41810 | 116289.818 | 90.31 | | ^1B1 | 3 | 0.6846423 | 18.63006 | 150261.612 | 7.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1862663 | 5.06856 | 40880.729 | 99.48 | | ^3B1 | 2 | 0.4996457 | 13.59605 | 109659.556 | 99.23 | | ^3B1 | 3 | 0.6698396 | 18.22726 | 147012.803 | 24.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2858330 | 7.77791 | 62733.100 | 94.99 | | ^1B2 | 2 | 0.5298554 | 14.41810 | 116289.818 | 90.31 | | ^1B2 | 3 | 0.6846423 | 18.63006 | 150261.612 | 7.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1862663 | 5.06856 | 40880.729 | 99.48 | | ^3B2 | 2 | 0.4996457 | 13.59605 | 109659.556 | 99.23 | | ^3B2 | 3 | 0.6698396 | 18.22726 | 147012.803 | 24.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5238150 | 14.25373 | 114964.113 | 9.41 | | ^1A2 | 2 | 0.6523282 | 17.75075 | 143169.487 | 93.30 | | ^1A2 | 3 | 0.6646160 | 18.08512 | 145866.352 | 88.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5099570 | 13.87664 | 111922.621 | 16.03 | | ^3A2 | 2 | 0.6324041 | 17.20859 | 138796.665 | 98.11 | | ^3A2 | 3 | 0.6603256 | 17.96837 | 144924.719 | 96.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7973608708 2 ^1A1 -123.6417458882 3 ^1A1 -123.5987752252 1 ^3A1 -123.8287648443 2 ^3A1 -123.6914405921 3 ^3A1 -123.5556192909 1 ^1B1 -123.8797296384 2 ^1B1 -123.6357072765 3 ^1B1 -123.4809203926 1 ^3B1 -123.9792963689 2 ^3B1 -123.6659169730 3 ^3B1 -123.4957230544 1 ^1B2 -123.8797296384 2 ^1B2 -123.6357072765 3 ^1B2 -123.4809203926 1 ^3B2 -123.9792963689 2 ^3B2 -123.6659169730 3 ^3B2 -123.4957230544 1 ^1A2 -123.6417476312 2 ^1A2 -123.5132344908 3 ^1A2 -123.5009466672 1 ^3A2 -123.6556056904 2 ^3A2 -123.5331585341 3 ^3A2 -123.5052370630 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1294.660 170.035 Date and time (Linux) : Wed Oct 9 15:34:11 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 35 seconds Total wall time used in DALTON: 2 minutes 50 seconds Date and time (Linux) : Wed Oct 9 15:34:11 2019 Host name : nazare076.cluster