************************************************************************ *************** 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 15:37:14 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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: 0.08 seconds Total wall time used in HERMIT: 0.03 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 15:37:15 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.029 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 15:37:15 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 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 : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:37:15 2019 Host name : nazare078.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4423 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6639 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.1389027209201146 Iter. 1: Coupled cluster CC2 energy : -124.1387530366216225 Iter. 2: Coupled cluster CC2 energy : -124.1407581932505337 Iter. 3: Coupled cluster CC2 energy : -124.1411702859032005 Iter. 4: Coupled cluster CC2 energy : -124.1411497919622491 Iter. 5: Coupled cluster CC2 energy : -124.1411474206759777 Iter. 6: Coupled cluster CC2 energy : -124.1411481587810783 Iter. 7: Coupled cluster CC2 energy : -124.1411481027566879 Iter. 8: Coupled cluster CC2 energy : -124.1411480450588698 Iter. 9: Coupled cluster CC2 energy : -124.1411480461563173 CC2 energy converged to within 0.10D-07 is -124.141148046156 Final 2-norm of the CC vector function: 2.95707852D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8992328618 Total MP2 energy: -124.1389027209 Total CC2 energy: -124.1411480462 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3714567759 10.1078530468 2 0.5821985411 15.8424281885 3 0.6544584898 17.8087214146 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.769691270243356 @@ 1 2 -123.558949505049782 @@ 1 3 -123.486689556384903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7349 % Double Excitation Contribution : 2.2651 % ||T1||/||T2|| : 6.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.047474 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.096327 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.039686 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.039686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0840 % Double Excitation Contribution : 1.9160 % ||T1||/||T2|| : 7.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.977722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.051581 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.027891 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.062563 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.027880 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.062558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5235 % Double Excitation Contribution : 3.4765 % ||T1||/||T2|| : 5.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.670085 | | 3 3 | 1 1 | 39 | | -0.670091 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.059656 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.039176 | | 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | 0.039212 | | 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | -0.039214 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.059657 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.039175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037291 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3372320963 9.1765521404 2 0.4684771881 12.7479127595 3 0.6101344950 16.6026041642 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.803915949853874 @@ 1 2 -123.672670858038160 @@ 1 3 -123.531013551119557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5376 % Double Excitation Contribution (+/-): 0.1008 % / 0.3616 % ||T1||/||T2|| : 14.6718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033137 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.021219 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.018738 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.018738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8237 % Double Excitation Contribution (+/-): 0.0296 % / 0.1467 % ||T1||/||T2|| : 23.7976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010127 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.009948 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015544 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199824 Printed all double excitations greater than 0.008397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9541 % Double Excitation Contribution (+/-): 0.4831 % / 0.5629 % ||T1||/||T2|| : 9.7267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.662389 | | 2 2 | 2 1 | 35 | | -0.212238 | | 3 3 | 1 1 | 39 | | 0.662422 | | 3 3 | 2 1 | 40 | | -0.212250 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021196 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.041333 | | 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2895126409 7.8780397064 2 0.5417186409 14.7409140710 3 0.7179454942 19.5362906846 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.851635405209706 @@ 2 2 -123.599429405264587 @@ 2 3 -123.423202551951974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6394 % Double Excitation Contribution : 2.3606 % ||T1||/||T2|| : 6.4314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.977593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051596 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.068054 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.040460 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053839 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.041539 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.040460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6525 % Double Excitation Contribution : 2.3475 % ||T1||/||T2|| : 6.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.977523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115272 | | 1 1 2 1 | 8 7 1 2 | 23 18 | 499 | -0.035801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2943 % Double Excitation Contribution : 4.7057 % ||T1||/||T2|| : 4.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.943346 | | 2 1 | 2 2 | 7 | | 0.225750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.047528 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080835 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.051062 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.092974 | | 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.044666 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.051272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043385 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1813509795 4.9348111805 2 0.4983358978 13.5604095795 3 0.6979908458 18.9932970813 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.959797066639723 @@ 2 2 -123.642812148399685 @@ 2 3 -123.443157200311092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7358 % Double Excitation Contribution (+/-): 0.0501 % / 0.2141 % ||T1||/||T2|| : 19.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950202 | | 2 1 | 2 3 | 12 | | -0.302517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010607 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021316 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7481 % Double Excitation Contribution (+/-): 0.0449 % / 0.2070 % ||T1||/||T2|| : 19.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.297251 | | 2 1 | 2 3 | 12 | | 0.952729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013409 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010665 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016573 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015079 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.016817 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.013147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199748 Printed all double excitations greater than 0.010039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.5284 % / 1.0628 % ||T1||/||T2|| : 7.8641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.944139 | | 2 1 | 2 2 | 7 | | 0.279652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.034286 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039649 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036522 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.028045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025229 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2895126409 7.8780397064 2 0.5417186409 14.7409140710 3 0.7179454942 19.5362906846 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.851635405209706 @@ 3 2 -123.599429405264587 @@ 3 3 -123.423202551951974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6394 % Double Excitation Contribution : 2.3606 % ||T1||/||T2|| : 6.4314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.977593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051596 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.068054 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.040460 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053839 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.041539 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.040460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6525 % Double Excitation Contribution : 2.3475 % ||T1||/||T2|| : 6.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.977523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115272 | | 1 1 3 1 | 6 7 1 2 | 23 18 | 499 | -0.035801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2943 % Double Excitation Contribution : 4.7057 % ||T1||/||T2|| : 4.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.943346 | | 3 1 | 2 2 | 7 | | 0.225750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.047528 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092974 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.044666 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.051272 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080835 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.051062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1813509795 4.9348111805 2 0.4983358978 13.5604095795 3 0.6979908458 18.9932970813 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.959797066639709 @@ 3 2 -123.642812148399685 @@ 3 3 -123.443157200311092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7358 % Double Excitation Contribution (+/-): 0.0501 % / 0.2141 % ||T1||/||T2|| : 19.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950202 | | 3 1 | 2 3 | 12 | | -0.302517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010607 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021316 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7481 % Double Excitation Contribution (+/-): 0.0449 % / 0.2070 % ||T1||/||T2|| : 19.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.297251 | | 3 1 | 2 3 | 12 | | 0.952729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013409 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010665 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.016573 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015079 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.016817 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.013147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199748 Printed all double excitations greater than 0.010039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.5284 % / 1.0628 % ||T1||/||T2|| : 7.8641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.944139 | | 3 1 | 2 2 | 7 | | 0.279652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036522 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.028045 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039649 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.034286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025229 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6526029268 17.7582289784 2 0.6544590825 17.8087375444 3 0.8799334537 23.9442072866 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.488545119331789 @@ 4 2 -123.486688963625326 @@ 4 3 -123.261214592500878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2535 % Double Excitation Contribution : 3.7465 % ||T1||/||T2|| : 5.0687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.667207 | | 3 2 | 1 1 | 7 | | 0.667207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.053957 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.053957 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.053957 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.053957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5726 % Double Excitation Contribution : 4.4274 % ||T1||/||T2|| : 4.6461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.666779 | | 3 2 | 1 1 | 7 | | 0.666779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.058251 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062412 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056318 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.056318 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.062412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3289 % Double Excitation Contribution : 16.6711 % ||T1||/||T2|| : 2.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.910383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.379654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.182569 Printed all double excitations greater than 0.081660 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.6319850969 17.1971892868 2 0.6506777801 17.7058430720 3 0.8567924676 23.3145090249 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.509162949251660 @@ 4 2 -123.490470266024801 @@ 4 3 -123.284355578526643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8525 % Double Excitation Contribution (+/-): 0.3120 % / 0.8355 % ||T1||/||T2|| : 9.2815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.667504 | | 2 3 | 2 1 | 13 | | -0.198941 | | 3 2 | 1 1 | 7 | | 0.667504 | | 3 2 | 2 1 | 8 | | -0.198941 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.025393 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.022361 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.022361 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.025393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6087 % Double Excitation Contribution (+/-): 0.3409 % / 1.0504 % ||T1||/||T2|| : 8.4187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.675145 | | 3 2 | 1 1 | 7 | | -0.675145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.027020 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030345 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.024167 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024167 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7716 % Double Excitation Contribution (+/-): 0.0327 % / 0.1957 % ||T1||/||T2|| : 20.8992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.991498 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.014122 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.014122 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.013761 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.016540 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.014467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199771 Printed all double excitations greater than 0.009559 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.1411480461563173 Iter. 1: Coupled cluster CCSD energy : -124.1471021507709480 Iter. 2: Coupled cluster CCSD energy : -124.1534051668112255 Iter. 3: Coupled cluster CCSD energy : -124.1532909660035955 Iter. 4: Coupled cluster CCSD energy : -124.1532539756498750 Iter. 5: Coupled cluster CCSD energy : -124.1532517649095269 Iter. 6: Coupled cluster CCSD energy : -124.1532413675830355 Iter. 7: Coupled cluster CCSD energy : -124.1532411179646118 Iter. 8: Coupled cluster CCSD energy : -124.1532411291408522 Iter. 9: Coupled cluster CCSD energy : -124.1532411292146492 CCSD energy converged to within 0.10D-07 is -124.153241129215 Final 2-norm of the CC vector function: 1.10344947D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1411480462 Total CCSD energy: -124.1532411292 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3716251610 10.1124350394 2 0.5528929512 15.0449825226 3 0.5725643305 15.5802679832 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.781615968166122 @@ 1 2 -123.600348177996437 @@ 1 3 -123.580676798677317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7679 % Double Excitation Contribution : 4.2321 % ||T1||/||T2|| : 4.7570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.057310 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134235 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059830 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053651 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9164 % Double Excitation Contribution : 80.0836 % ||T1||/||T2|| : 0.4987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.276598 | | 2 2 | 1 1 | 34 | | -0.237125 | | 3 3 | 1 1 | 39 | | 0.237125 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.495470 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.379675 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.495470 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.379675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.089256 Printed all double excitations greater than 0.178979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5875 % Double Excitation Contribution : 9.4125 % ||T1||/||T2|| : 3.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.934625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.087245 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.177834 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.064299 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.177834 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.064299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190355 Printed all double excitations greater than 0.061360 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401823195 9.2568317986 2 0.4740237088 12.8988412640 3 0.6079097861 16.5420667537 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.813058809669258 @@ 1 2 -123.679217420443436 @@ 1 3 -123.545331343146159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1471 % Double Excitation Contribution (+/-): 0.1184 % / 0.7346 % ||T1||/||T2|| : 10.7815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048249 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032821 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026246 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4507 % Double Excitation Contribution (+/-): 0.0350 % / 0.5142 % ||T1||/||T2|| : 13.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019097 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016544 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.038835 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.038835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6613 % Double Excitation Contribution (+/-): 0.5064 % / 0.8322 % ||T1||/||T2|| : 8.5849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.657979 | | 2 2 | 2 1 | 35 | | -0.220599 | | 3 3 | 1 1 | 39 | | 0.658006 | | 3 3 | 2 1 | 40 | | -0.220608 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.035878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023140 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2880924935 7.8393955293 2 0.5322141787 14.4822845000 3 0.7193568738 19.5746962777 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.865148635688897 @@ 2 2 -123.621026950464696 @@ 2 3 -123.433884255392272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3762 % Double Excitation Contribution : 4.6238 % ||T1||/||T2|| : 4.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.966293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076377 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099120 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054321 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.086242 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.043023 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052972 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2198 % Double Excitation Contribution : 8.7802 % ||T1||/||T2|| : 3.2232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.946103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.243611 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.071673 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.082433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191018 Printed all double excitations greater than 0.059263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9549 % Double Excitation Contribution : 71.0451 % ||T1||/||T2|| : 0.6384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.406933 | | 2 1 | 1 2 | 6 | | 0.321376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.710332 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.408370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.107620 Printed all double excitations greater than 0.168576 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870564875 5.0900659494 2 0.5014756626 13.6458469266 3 0.7025003666 19.1160073834 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.966184641748740 @@ 2 2 -123.651765466628277 @@ 2 3 -123.450740762607850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5292 % Double Excitation Contribution (+/-): 0.0523 % / 0.4184 % ||T1||/||T2|| : 14.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.949885 | | 2 1 | 2 3 | 12 | | -0.300199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018739 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032094 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.019634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3213 % Double Excitation Contribution (+/-): 0.0677 % / 0.6110 % ||T1||/||T2|| : 12.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.291669 | | 2 1 | 2 3 | 12 | | 0.952362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024065 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.017251 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.028873 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033934 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029399 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4451 % Double Excitation Contribution (+/-): 0.4297 % / 26.1252 % ||T1||/||T2|| : 1.6631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.558836 | | 2 1 | 1 2 | 6 | | -0.611683 | | 2 1 | 2 2 | 7 | | 0.190007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.436352 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.223975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.171400 Printed all double excitations greater than 0.103063 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2880924935 7.8393955293 2 0.5322141787 14.4822845000 3 0.7193568738 19.5746962777 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.865148635688897 @@ 3 2 -123.621026950464696 @@ 3 3 -123.433884255392272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3762 % Double Excitation Contribution : 4.6238 % ||T1||/||T2|| : 4.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.966293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076377 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099120 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054321 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.086242 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.043023 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052972 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2198 % Double Excitation Contribution : 8.7802 % ||T1||/||T2|| : 3.2232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.946103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.243611 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.071673 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.082433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191018 Printed all double excitations greater than 0.059263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9549 % Double Excitation Contribution : 71.0451 % ||T1||/||T2|| : 0.6384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.406933 | | 3 1 | 1 2 | 6 | | 0.321376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.710332 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.408370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.107620 Printed all double excitations greater than 0.168576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870564875 5.0900659494 2 0.5014756626 13.6458469266 3 0.7025003666 19.1160073834 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.966184641748740 @@ 3 2 -123.651765466628277 @@ 3 3 -123.450740762607850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5292 % Double Excitation Contribution (+/-): 0.0523 % / 0.4184 % ||T1||/||T2|| : 14.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.949885 | | 3 1 | 2 3 | 12 | | -0.300199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018739 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032094 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.019634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3213 % Double Excitation Contribution (+/-): 0.0677 % / 0.6110 % ||T1||/||T2|| : 12.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.291669 | | 3 1 | 2 3 | 12 | | 0.952362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024065 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.017251 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.028873 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033934 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029399 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4451 % Double Excitation Contribution (+/-): 0.4297 % / 26.1252 % ||T1||/||T2|| : 1.6631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.558836 | | 3 1 | 1 2 | 6 | | -0.611683 | | 3 1 | 2 2 | 7 | | 0.190007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.436352 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.223975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.171400 Printed all double excitations greater than 0.103063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5528984062 15.0451309611 2 0.6520471778 17.7431062785 3 0.6665355476 18.1373548741 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.600342722982475 @@ 4 2 -123.501193951402229 @@ 4 3 -123.486705581660388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3452 % Double Excitation Contribution : 86.6548 % ||T1||/||T2|| : 0.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.194100 | | 3 2 | 1 1 | 7 | | -0.194100 | | 4 1 | 1 3 | 5 | | -0.226417 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.811078 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310796 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.073062 Printed all double excitations greater than 0.186177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8040 % Double Excitation Contribution : 5.1960 % ||T1||/||T2|| : 4.2715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.659162 | | 3 2 | 1 1 | 7 | | 0.659162 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.049643 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.049643 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.051765 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.051765 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.051765 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.051765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.194735 Printed all double excitations greater than 0.045589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7794 % Double Excitation Contribution : 14.2206 % ||T1||/||T2|| : 2.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.624055 | | 3 2 | 1 1 | 7 | | 0.624055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.278830 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.093463 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.093463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.185234 Printed all double excitations greater than 0.075420 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5412736687 14.7288057619 2 0.6310886587 17.1727959616 3 0.6622316615 18.0202401763 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.611967460508339 @@ 4 2 -123.522152470547070 @@ 4 3 -123.491009467743055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8385 % Double Excitation Contribution (+/-): 0.4718 % / 74.6897 % ||T1||/||T2|| : 0.5749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.337772 | | 3 2 | 1 1 | 7 | | 0.337772 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.754648 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.284728 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.284728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.099677 Printed all double excitations greater than 0.173391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5307 % Double Excitation Contribution (+/-): 0.3189 % / 1.1504 % ||T1||/||T2|| : 8.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.663685 | | 2 3 | 2 1 | 13 | | -0.207985 | | 3 2 | 1 1 | 7 | | 0.663685 | | 3 2 | 2 1 | 8 | | -0.207985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.024926 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.024926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8751 % Double Excitation Contribution (+/-): 0.3146 % / 3.8103 % ||T1||/||T2|| : 4.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.661118 | | 2 3 | 2 1 | 13 | | -0.197519 | | 3 2 | 1 1 | 7 | | -0.661118 | | 3 2 | 2 1 | 8 | | 0.197519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.145470 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.046337 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.046337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.1532411292146492 Iter. 1: Coupled cluster CC3 energy : -124.1580414093164109 Iter. 2: Coupled cluster CC3 energy : -124.1579693055666951 Iter. 3: Coupled cluster CC3 energy : -124.1582263034465967 Iter. 4: Coupled cluster CC3 energy : -124.1582532218952650 Iter. 5: Coupled cluster CC3 energy : -124.1582509721433780 Iter. 6: Coupled cluster CC3 energy : -124.1582506665148031 Iter. 7: Coupled cluster CC3 energy : -124.1582506822516478 Iter. 8: Coupled cluster CC3 energy : -124.1582506658504741 Iter. 9: Coupled cluster CC3 energy : -124.1582506689295116 CC3 energy converged to within 0.10D-07 is -124.158250668930 Final 2-norm of the CC vector function: 1.65357321D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1532411292 Total CC3 energy: -124.1582506689 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.572564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3678516342 10.0097521509 2 0.5240018919 14.2588168072 3 0.5669901554 15.4285869626 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.790399034714042 @@ 1 2 -123.634248777032084 @@ 1 3 -123.591260513501808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1947 % Double Excitation Contribution : 4.8053 % ||T1||/||T2|| : 4.4509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.973079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.064036 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138998 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060024 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059865 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5702 % Double Excitation Contribution : 85.4298 % ||T1||/||T2|| : 0.4130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.258196 | | 2 2 | 1 1 | 34 | | -0.189967 | | 3 3 | 1 1 | 39 | | 0.189967 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.518564 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.385221 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.518564 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.385221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.076342 Printed all double excitations greater than 0.184856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6003 % Double Excitation Contribution : 29.3997 % ||T1||/||T2|| : 1.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.814881 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.223110 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.287323 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.223110 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.287323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.168048 Printed all double excitations greater than 0.108443 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= 0.566990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367863 10.010052 2 0.524049 14.260110 3 0.567007 15.429036 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.591243999932161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1947 % Double Excitation Contribution : 4.8053 % ||T1||/||T2|| : 4.4509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.973078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.064035 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138999 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060025 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059865 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5702 % Double Excitation Contribution : 85.4298 % ||T1||/||T2|| : 0.4130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.258196 | | 2 2 | 1 1 | 34 | | -0.189967 | | 3 3 | 1 1 | 39 | | 0.189967 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.518564 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.385221 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.518564 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.385221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.076342 Printed all double excitations greater than 0.184856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6044 % Double Excitation Contribution : 29.3956 % ||T1||/||T2|| : 1.5498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.814898 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.223089 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.287307 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.223089 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.287307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.168053 Printed all double excitations greater than 0.108435 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= 0.524049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367962 10.012764 2 0.524488 14.272049 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= 0.524488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367962 10.012742 2 0.524485 14.271950 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 -123.633766124687014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2029 % Double Excitation Contribution : 4.7971 % ||T1||/||T2|| : 4.4549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.973118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063916 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138913 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060038 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059790 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6123 % Double Excitation Contribution : 85.3877 % ||T1||/||T2|| : 0.4137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.258558 | | 2 2 | 1 1 | 34 | | -0.190252 | | 3 3 | 1 1 | 39 | | 0.190252 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.518268 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.385352 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.518268 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.385352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.076452 Printed all double excitations greater than 0.184811 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368291 10.021721 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368291 10.021705 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 -123.789959763131094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2334 % Double Excitation Contribution : 4.7666 % ||T1||/||T2|| : 4.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.973267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063542 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138680 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060033 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059470 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043665 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.607910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3362808062 9.1506662187 2 0.4739873237 12.8978511760 3 0.6100120402 16.5992719987 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.821969862776115 @@ 1 2 -123.684263345223556 @@ 1 3 -123.548238628726793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0258 % Double Excitation Contribution (+/-): 0.1388 % / 0.8354 % ||T1||/||T2|| : 10.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049645 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033380 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019846 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029213 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019846 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.0407 % / 0.5780 % ||T1||/||T2|| : 12.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.989901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020682 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016731 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.040891 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.040891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2900 % Double Excitation Contribution (+/-): 0.6968 % / 1.0132 % ||T1||/||T2|| : 7.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.656175 | | 2 2 | 2 1 | 35 | | -0.221739 | | 3 3 | 1 1 | 39 | | 0.656195 | | 3 3 | 2 1 | 40 | | -0.221746 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.026247 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.026248 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026153 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= 0.610012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336277 9.150566 2 0.473987 12.897838 3 0.610016 16.599389 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 -123.548234344082033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0258 % Double Excitation Contribution (+/-): 0.1388 % / 0.8354 % ||T1||/||T2|| : 10.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049644 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033380 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019846 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029213 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019846 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.0407 % / 0.5780 % ||T1||/||T2|| : 12.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.989901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020682 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016731 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.040891 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.040891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2900 % Double Excitation Contribution (+/-): 0.6968 % / 1.0132 % ||T1||/||T2|| : 7.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.656175 | | 2 2 | 2 1 | 35 | | -0.221739 | | 3 3 | 1 1 | 39 | | 0.656195 | | 3 3 | 2 1 | 40 | | -0.221746 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.026247 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.026248 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026153 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= 0.473987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336585 9.158933 2 0.474041 12.899317 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.684209478515456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0311 % Double Excitation Contribution (+/-): 0.1379 % / 0.8310 % ||T1||/||T2|| : 10.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049569 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033364 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019723 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029090 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019723 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3831 % Double Excitation Contribution (+/-): 0.0404 % / 0.5765 % ||T1||/||T2|| : 12.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.989909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020631 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016727 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.040861 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.040861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015709 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336866 9.166598 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336866 9.166587 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 -123.821384798354060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0362 % Double Excitation Contribution (+/-): 0.1370 % / 0.8268 % ||T1||/||T2|| : 10.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049501 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033352 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028970 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019635 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854323095 7.7670082387 2 0.5302168480 14.4279343665 3 0.6847797153 18.6338039312 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.872818359468752 @@ 2 2 -123.628033820893691 @@ 2 3 -123.473470953668112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9069 % Double Excitation Contribution : 5.0931 % ||T1||/||T2|| : 4.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084707 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102349 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054779 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087820 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.050031 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052118 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2218 % Double Excitation Contribution : 9.7782 % ||T1||/||T2|| : 3.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.941239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258634 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075757 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.086718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189970 Printed all double excitations greater than 0.062540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9523 % Double Excitation Contribution : 92.0477 % ||T1||/||T2|| : 0.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.248959 | | 2 1 | 1 2 | 6 | | 0.056912 | | 2 1 | 2 3 | 12 | | -0.057490 | | 2 1 | 3 3 | 13 | | 0.080416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830749 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.438014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.056400 Printed all double excitations greater than 0.191883 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= 0.684780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285498 7.768797 2 0.530263 14.429198 3 0.685289 18.647667 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= 0.685289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285497 7.768773 2 0.530263 14.429181 3 0.685282 18.647467 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.472968859051207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9123 % Double Excitation Contribution : 5.0877 % ||T1||/||T2|| : 4.3192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084596 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102309 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054769 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087806 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049979 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052113 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2297 % Double Excitation Contribution : 9.7703 % ||T1||/||T2|| : 3.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.941279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258522 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075719 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.086705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189979 Printed all double excitations greater than 0.062515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0182 % Double Excitation Contribution : 91.9818 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.250102 | | 2 1 | 1 2 | 6 | | 0.057345 | | 2 1 | 2 3 | 12 | | -0.057609 | | 2 1 | 3 3 | 13 | | 0.080449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830169 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.438314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.056633 Printed all double excitations greater than 0.191814 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= 0.530263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285772 7.776259 2 0.530457 14.434467 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= 0.530457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285772 7.776250 2 0.530457 14.434461 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 -123.627793985309708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9373 % Double Excitation Contribution : 5.0627 % ||T1||/||T2|| : 4.3304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084124 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102188 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054740 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087771 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049605 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052114 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.045001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2811 % Double Excitation Contribution : 9.7189 % ||T1||/||T2|| : 3.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.941540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.257741 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075608 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.086520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190033 Printed all double excitations greater than 0.062350 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286150 7.786529 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286149 7.786516 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 -123.872101474586387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9710 % Double Excitation Contribution : 5.0290 % ||T1||/||T2|| : 4.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083493 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102012 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054693 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087712 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049131 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052102 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194906 Printed all double excitations greater than 0.044851 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.702500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1859199266 5.0591385546 2 0.4996984675 13.5974869893 3 0.6699856122 18.2312359099 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.972330742343885 @@ 2 2 -123.658552201392865 @@ 2 3 -123.488265056686515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4724 % Double Excitation Contribution (+/-): 0.0589 % / 0.4688 % ||T1||/||T2|| : 13.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950675 | | 2 1 | 2 3 | 12 | | -0.296990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021132 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033046 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020207 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015232 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2206 % Double Excitation Contribution (+/-): 0.0833 % / 0.6961 % ||T1||/||T2|| : 11.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.289001 | | 2 1 | 2 3 | 12 | | 0.952717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024724 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032948 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018382 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036635 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029618 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7890 % Double Excitation Contribution (+/-): 0.4705 % / 74.7406 % ||T1||/||T2|| : 0.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.487953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.763714 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.357244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.099577 Printed all double excitations greater than 0.173449 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= 0.669986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185953 5.060035 2 0.499728 13.598303 3 0.670448 18.243807 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= 0.670448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185952 5.060022 2 0.499728 13.598292 3 0.670442 18.243665 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 -123.487808312673053 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 : 99.4725 % Double Excitation Contribution (+/-): 0.0589 % / 0.4687 % ||T1||/||T2|| : 13.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950666 | | 2 1 | 2 3 | 12 | | -0.297022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021115 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033045 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020208 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015233 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2208 % Double Excitation Contribution (+/-): 0.0833 % / 0.6959 % ||T1||/||T2|| : 11.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.289019 | | 2 1 | 2 3 | 12 | | 0.952712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024722 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032948 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018382 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036616 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029620 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9778 % Double Excitation Contribution (+/-): 0.4685 % / 74.5537 % ||T1||/||T2|| : 0.5770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.489839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.762515 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.357225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.099956 Printed all double excitations greater than 0.173231 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= 0.499728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186162 5.065723 2 0.499947 13.604245 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= 0.499947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186162 5.065718 2 0.499947 13.604241 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 -123.658304012655648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.0585 % / 0.4657 % ||T1||/||T2|| : 13.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950615 | | 2 1 | 2 3 | 12 | | -0.297224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021002 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032984 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020193 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015090 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2270 % Double Excitation Contribution (+/-): 0.0822 % / 0.6908 % ||T1||/||T2|| : 11.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.289220 | | 2 1 | 2 3 | 12 | | 0.952681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024665 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032696 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018226 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036510 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029600 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017584 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186477 5.074292 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186477 5.074286 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 -123.971774077265636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.0580 % / 0.4616 % ||T1||/||T2|| : 13.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950556 | | 2 1 | 2 3 | 12 | | -0.297466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020837 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032903 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020178 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.014897 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014417 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854323095 7.7670082387 2 0.5302168480 14.4279343665 3 0.6847797153 18.6338039312 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.872818359468752 @@ 3 2 -123.628033820893705 @@ 3 3 -123.473470953668127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9069 % Double Excitation Contribution : 5.0931 % ||T1||/||T2|| : 4.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084707 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102349 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054779 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087820 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.050031 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052118 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2218 % Double Excitation Contribution : 9.7782 % ||T1||/||T2|| : 3.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.941239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258634 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075757 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.086718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189970 Printed all double excitations greater than 0.062540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9523 % Double Excitation Contribution : 92.0477 % ||T1||/||T2|| : 0.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.248959 | | 3 1 | 1 2 | 6 | | 0.056912 | | 3 1 | 2 3 | 12 | | -0.057490 | | 3 1 | 3 3 | 13 | | 0.080416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830749 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.438014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.056400 Printed all double excitations greater than 0.191883 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= 0.684780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285498 7.768797 2 0.530263 14.429198 3 0.685289 18.647667 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= 0.685289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285497 7.768773 2 0.530263 14.429181 3 0.685282 18.647467 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.472968859051207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9123 % Double Excitation Contribution : 5.0877 % ||T1||/||T2|| : 4.3192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084596 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102309 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054769 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087806 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049979 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052113 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2297 % Double Excitation Contribution : 9.7703 % ||T1||/||T2|| : 3.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.941279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258522 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075719 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.086705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189979 Printed all double excitations greater than 0.062515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0182 % Double Excitation Contribution : 91.9818 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.250102 | | 3 1 | 1 2 | 6 | | 0.057345 | | 3 1 | 2 3 | 12 | | -0.057609 | | 3 1 | 3 3 | 13 | | 0.080449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830169 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.438314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.056633 Printed all double excitations greater than 0.191814 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= 0.530263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285772 7.776259 2 0.530457 14.434467 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= 0.530457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285772 7.776250 2 0.530457 14.434461 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 -123.627793985309722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9373 % Double Excitation Contribution : 5.0627 % ||T1||/||T2|| : 4.3304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084124 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102188 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054740 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087771 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049605 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052114 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.045001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2811 % Double Excitation Contribution : 9.7189 % ||T1||/||T2|| : 3.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.941540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.257741 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075608 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.086520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.190033 Printed all double excitations greater than 0.062350 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286150 7.786529 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286149 7.786516 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 -123.872101474586373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9710 % Double Excitation Contribution : 5.0290 % ||T1||/||T2|| : 4.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083493 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102012 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054693 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087712 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049131 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052102 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194906 Printed all double excitations greater than 0.044851 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.702500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1859199266 5.0591385546 2 0.4996984675 13.5974869893 3 0.6699856122 18.2312359099 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.972330742343871 @@ 3 2 -123.658552201392880 @@ 3 3 -123.488265056686515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4724 % Double Excitation Contribution (+/-): 0.0589 % / 0.4688 % ||T1||/||T2|| : 13.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950675 | | 3 1 | 2 3 | 12 | | -0.296990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021132 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033046 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020207 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015232 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2206 % Double Excitation Contribution (+/-): 0.0833 % / 0.6961 % ||T1||/||T2|| : 11.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.289001 | | 3 1 | 2 3 | 12 | | 0.952717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024724 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018382 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032948 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036635 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029618 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7890 % Double Excitation Contribution (+/-): 0.4705 % / 74.7406 % ||T1||/||T2|| : 0.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.487953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.763714 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.357244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.099577 Printed all double excitations greater than 0.173449 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= 0.669986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185953 5.060035 2 0.499728 13.598303 3 0.670448 18.243807 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= 0.670448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185952 5.060022 2 0.499728 13.598292 3 0.670442 18.243665 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 -123.487808312673067 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 : 99.4725 % Double Excitation Contribution (+/-): 0.0589 % / 0.4687 % ||T1||/||T2|| : 13.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950666 | | 3 1 | 2 3 | 12 | | -0.297022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021115 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033045 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020208 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015233 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2208 % Double Excitation Contribution (+/-): 0.0833 % / 0.6959 % ||T1||/||T2|| : 11.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.289019 | | 3 1 | 2 3 | 12 | | 0.952712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024722 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018382 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032948 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036616 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029620 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9778 % Double Excitation Contribution (+/-): 0.4685 % / 74.5537 % ||T1||/||T2|| : 0.5770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.489839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.762515 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.357225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.099956 Printed all double excitations greater than 0.173231 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= 0.499728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186162 5.065723 2 0.499947 13.604245 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= 0.499947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186162 5.065718 2 0.499947 13.604241 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 -123.658304012655663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.0585 % / 0.4657 % ||T1||/||T2|| : 13.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950615 | | 3 1 | 2 3 | 12 | | -0.297224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021002 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032984 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020193 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015090 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2270 % Double Excitation Contribution (+/-): 0.0822 % / 0.6908 % ||T1||/||T2|| : 11.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.289220 | | 3 1 | 2 3 | 12 | | 0.952681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024665 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018226 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032696 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036510 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029600 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017584 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186477 5.074292 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186477 5.074286 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 -123.971774077265636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.0580 % / 0.4616 % ||T1||/||T2|| : 13.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950556 | | 3 1 | 2 3 | 12 | | -0.297466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020837 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032903 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020178 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.014897 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014417 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.666536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230134371 14.2319195827 2 0.6523319339 17.7508548865 3 0.6647264337 18.0881263831 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.635237231875053 @@ 4 2 -123.505918735004272 @@ 4 3 -123.493524235186868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3904 % Double Excitation Contribution : 90.6096 % ||T1||/||T2|| : 0.3219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.152424 | | 3 2 | 1 1 | 7 | | -0.152424 | | 4 1 | 1 3 | 5 | | -0.207405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836527 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310176 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.061287 Printed all double excitations greater than 0.190378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2933 % Double Excitation Contribution : 6.7067 % ||T1||/||T2|| : 3.7297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.652999 | | 3 2 | 1 1 | 7 | | 0.652999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054939 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.054939 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062873 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062873 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062873 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2340 % Double Excitation Contribution : 11.7660 % ||T1||/||T2|| : 2.7384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.633998 | | 3 2 | 1 1 | 7 | | 0.633998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.216936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.187866 Printed all double excitations greater than 0.068603 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= 0.664726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523033 14.232452 2 0.652332 17.750867 3 0.664727 18.088138 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 -123.493523795167008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3912 % Double Excitation Contribution : 90.6088 % ||T1||/||T2|| : 0.3219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.152437 | | 3 2 | 1 1 | 7 | | -0.152437 | | 4 1 | 1 3 | 5 | | -0.207404 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836523 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310175 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.061290 Printed all double excitations greater than 0.190377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2933 % Double Excitation Contribution : 6.7067 % ||T1||/||T2|| : 3.7297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.652999 | | 3 2 | 1 1 | 7 | | 0.652999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054939 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.054939 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062873 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062873 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062873 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2327 % Double Excitation Contribution : 11.7673 % ||T1||/||T2|| : 2.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.633993 | | 3 2 | 1 1 | 7 | | 0.633993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.216963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.187864 Printed all double excitations greater than 0.068607 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= 0.652332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523168 14.236124 2 0.652343 17.751168 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 -123.505907236679121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3973 % Double Excitation Contribution : 90.6027 % ||T1||/||T2|| : 0.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.152478 | | 3 2 | 1 1 | 7 | | -0.152478 | | 4 1 | 1 3 | 5 | | -0.207488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836475 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310191 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.061310 Printed all double excitations greater than 0.190371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3002 % Double Excitation Contribution : 6.6998 % ||T1||/||T2|| : 3.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.653028 | | 3 2 | 1 1 | 7 | | 0.653028 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054932 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.054932 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062814 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062814 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062814 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051768 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524494 14.272209 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524481 14.271858 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 -123.633769524275522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4980 % Double Excitation Contribution : 90.5020 % ||T1||/||T2|| : 0.3240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.153401 | | 3 2 | 1 1 | 7 | | -0.153401 | | 4 1 | 1 3 | 5 | | -0.208428 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.835544 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310632 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.061638 Printed all double excitations greater than 0.190265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.662232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5091192154 13.8538385798 2 0.6324326939 17.2093690203 3 0.6604717747 17.9723512207 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.649131453495585 @@ 4 2 -123.525817975044021 @@ 4 3 -123.497778894247944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0109 % Double Excitation Contribution (+/-): 0.6262 % / 83.3629 % ||T1||/||T2|| : 0.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.271268 | | 3 2 | 1 1 | 7 | | 0.271268 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.802876 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294362 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.080027 Printed all double excitations greater than 0.183291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1041 % Double Excitation Contribution (+/-): 0.4086 % / 1.4872 % ||T1||/||T2|| : 7.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.661323 | | 2 3 | 2 1 | 13 | | -0.209429 | | 3 2 | 1 1 | 7 | | 0.661323 | | 3 2 | 2 1 | 8 | | -0.209429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030463 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5216 % Double Excitation Contribution (+/-): 0.4105 % / 3.0679 % ||T1||/||T2|| : 5.2677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662417 | | 2 3 | 2 1 | 13 | | -0.200974 | | 3 2 | 1 1 | 7 | | -0.662417 | | 3 2 | 2 1 | 8 | | 0.200974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.110381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196491 Printed all double excitations greater than 0.037301 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= 0.660472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509139 13.854383 2 0.632429 17.209274 3 0.660469 17.972271 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 -123.497781831139918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0145 % Double Excitation Contribution (+/-): 0.6262 % / 83.3594 % ||T1||/||T2|| : 0.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.271298 | | 3 2 | 1 1 | 7 | | 0.271298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.802859 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294356 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.080036 Printed all double excitations greater than 0.183287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1041 % Double Excitation Contribution (+/-): 0.4086 % / 1.4872 % ||T1||/||T2|| : 7.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.661323 | | 2 3 | 2 1 | 13 | | -0.209429 | | 3 2 | 1 1 | 7 | | 0.661323 | | 3 2 | 2 1 | 8 | | -0.209429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030463 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5212 % Double Excitation Contribution (+/-): 0.4105 % / 3.0683 % ||T1||/||T2|| : 5.2674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662415 | | 2 3 | 2 1 | 13 | | -0.200974 | | 3 2 | 1 1 | 7 | | -0.662415 | | 3 2 | 2 1 | 8 | | 0.200974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.110396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037303 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= 0.632429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509445 13.862692 2 0.632440 17.209561 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.525810908593840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0385 % Double Excitation Contribution (+/-): 0.6246 % / 83.3369 % ||T1||/||T2|| : 0.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.271496 | | 3 2 | 1 1 | 7 | | 0.271496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.802647 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294461 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.080096 Printed all double excitations greater than 0.183261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1080 % Double Excitation Contribution (+/-): 0.4078 % / 1.4842 % ||T1||/||T2|| : 7.2010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.661343 | | 2 3 | 2 1 | 13 | | -0.209423 | | 3 2 | 1 1 | 7 | | 0.661343 | | 3 2 | 2 1 | 8 | | -0.209423 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030399 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027510 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510775 13.898907 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510764 13.898584 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 -123.647487077830831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2385 % Double Excitation Contribution (+/-): 0.6176 % / 83.1439 % ||T1||/||T2|| : 0.4403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.273156 | | 3 2 | 1 1 | 7 | | 0.273156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.801339 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294647 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.080594 Printed all double excitations greater than 0.183043 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.8992328618 Total MP2 energy: -124.1389027209 Total CC2 energy: -124.1411480462 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3714568 | 10.10785 | 81525.338 | 97.73 | | ^1A1 | 2 | 0.5821985 | 15.84243 | 127777.809 | 98.08 | | ^1A1 | 3 | 0.6544585 | 17.80872 | 143637.034 | 96.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3372321 | 9.17655 | 74013.889 | 99.54 | | ^3A1 | 2 | 0.4684772 | 12.74791 | 102818.857 | 99.82 | | ^3A1 | 3 | 0.6101345 | 16.60260 | 133909.042 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2895126 | 7.87804 | 63540.680 | 97.64 | | ^1B1 | 2 | 0.5417186 | 14.74091 | 118893.498 | 97.65 | | ^1B1 | 3 | 0.7179455 | 19.53629 | 157570.821 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1813510 | 4.93481 | 39801.939 | 99.74 | | ^3B1 | 2 | 0.4983359 | 13.56041 | 109372.086 | 99.75 | | ^3B1 | 3 | 0.6979908 | 18.99330 | 153191.282 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2895126 | 7.87804 | 63540.680 | 97.64 | | ^1B2 | 2 | 0.5417186 | 14.74091 | 118893.498 | 97.65 | | ^1B2 | 3 | 0.7179455 | 19.53629 | 157570.821 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1813510 | 4.93481 | 39801.939 | 99.74 | | ^3B2 | 2 | 0.4983359 | 13.56041 | 109372.086 | 99.75 | | ^3B2 | 3 | 0.6979908 | 18.99330 | 153191.282 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6526029 | 17.75823 | 143229.785 | 96.25 | | ^1A2 | 2 | 0.6544591 | 17.80874 | 143637.165 | 95.57 | | ^1A2 | 3 | 0.8799335 | 23.94421 | 193123.069 | 83.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6319851 | 17.19719 | 138704.695 | 98.85 | | ^3A2 | 2 | 0.6506778 | 17.70584 | 142807.265 | 98.61 | | ^3A2 | 3 | 0.8567925 | 23.31451 | 188044.209 | 99.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7696912702 2 ^1A1 -123.5589495050 3 ^1A1 -123.4866895564 1 ^3A1 -123.8039159499 2 ^3A1 -123.6726708580 3 ^3A1 -123.5310135511 1 ^1B1 -123.8516354052 2 ^1B1 -123.5994294053 3 ^1B1 -123.4232025520 1 ^3B1 -123.9597970666 2 ^3B1 -123.6428121484 3 ^3B1 -123.4431572003 1 ^1B2 -123.8516354052 2 ^1B2 -123.5994294053 3 ^1B2 -123.4232025520 1 ^3B2 -123.9597970666 2 ^3B2 -123.6428121484 3 ^3B2 -123.4431572003 1 ^1A2 -123.4885451193 2 ^1A2 -123.4866889636 3 ^1A2 -123.2612145925 1 ^3A2 -123.5091629493 2 ^3A2 -123.4904702660 3 ^3A2 -123.2843555785 Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1411480462 Total CCSD energy: -124.1532411292 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3716252 | 10.11244 | 81562.294 | 95.77 | | ^1A1 | 2 | 0.5528930 | 15.04498 | 121345.976 | 19.92 | | ^1A1 | 3 | 0.5725643 | 15.58027 | 125663.344 | 90.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3401823 | 9.25683 | 74661.388 | 99.15 | | ^3A1 | 2 | 0.4740237 | 12.89884 | 104036.178 | 99.45 | | ^3A1 | 3 | 0.6079098 | 16.54207 | 133420.775 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2880925 | 7.83940 | 63228.993 | 95.38 | | ^1B1 | 2 | 0.5322142 | 14.48228 | 116807.510 | 91.22 | | ^1B1 | 3 | 0.7193569 | 19.57470 | 157880.583 | 28.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1870565 | 5.09007 | 41054.153 | 99.53 | | ^3B1 | 2 | 0.5014757 | 13.64585 | 110061.185 | 99.32 | | ^3B1 | 3 | 0.7025004 | 19.11601 | 154181.008 | 73.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2880925 | 7.83940 | 63228.993 | 95.38 | | ^1B2 | 2 | 0.5322142 | 14.48228 | 116807.510 | 91.22 | | ^1B2 | 3 | 0.7193569 | 19.57470 | 157880.583 | 28.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1870565 | 5.09007 | 41054.153 | 99.53 | | ^3B2 | 2 | 0.5014757 | 13.64585 | 110061.185 | 99.32 | | ^3B2 | 3 | 0.7025004 | 19.11601 | 154181.008 | 73.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5528984 | 15.04513 | 121347.173 | 13.35 | | ^1A2 | 2 | 0.6520472 | 17.74311 | 143107.813 | 94.80 | | ^1A2 | 3 | 0.6665355 | 18.13735 | 146287.642 | 85.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5412737 | 14.72881 | 118795.838 | 24.84 | | ^3A2 | 2 | 0.6310887 | 17.17280 | 138507.949 | 98.53 | | ^3A2 | 3 | 0.6622317 | 18.02024 | 145343.048 | 95.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7816159682 2 ^1A1 -123.6003481780 3 ^1A1 -123.5806767987 1 ^3A1 -123.8130588097 2 ^3A1 -123.6792174204 3 ^3A1 -123.5453313431 1 ^1B1 -123.8651486357 2 ^1B1 -123.6210269505 3 ^1B1 -123.4338842554 1 ^3B1 -123.9661846417 2 ^3B1 -123.6517654666 3 ^3B1 -123.4507407626 1 ^1B2 -123.8651486357 2 ^1B2 -123.6210269505 3 ^1B2 -123.4338842554 1 ^3B2 -123.9661846417 2 ^3B2 -123.6517654666 3 ^3B2 -123.4507407626 1 ^1A2 -123.6003427230 2 ^1A2 -123.5011939514 3 ^1A2 -123.4867055817 1 ^3A2 -123.6119674605 2 ^3A2 -123.5221524705 3 ^3A2 -123.4910094677 Total SCF energy: -123.8992328618 Total RSTAR energy: -124.1532411292 Total CC3 energy: -124.1582506689 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3682909 | 10.02171 | 80830.510 | 95.23 | | ^1A1 | 2 | 0.5244845 | 14.27195 | 115111.051 | 14.61 | | ^1A1 | 3 | 0.5670067 | 15.42904 | 124443.579 | 70.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3368659 | 9.16659 | 73933.512 | 99.04 | | ^3A1 | 2 | 0.4740412 | 12.89932 | 104040.015 | 99.38 | | ^3A1 | 3 | 0.6100163 | 16.59939 | 133883.107 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2861492 | 7.78652 | 62802.488 | 94.97 | | ^1B1 | 2 | 0.5304567 | 14.43446 | 116421.784 | 90.28 | | ^1B1 | 3 | 0.6852818 | 18.64747 | 150401.971 | 8.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1864766 | 5.07429 | 40926.881 | 99.48 | | ^3B1 | 2 | 0.4999467 | 13.60424 | 109725.607 | 99.23 | | ^3B1 | 3 | 0.6704424 | 18.24366 | 147145.088 | 24.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2861492 | 7.78652 | 62802.488 | 94.97 | | ^1B2 | 2 | 0.5304567 | 14.43446 | 116421.784 | 90.28 | | ^1B2 | 3 | 0.6852818 | 18.64747 | 150401.971 | 8.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1864766 | 5.07429 | 40926.881 | 99.48 | | ^3B2 | 2 | 0.4999467 | 13.60424 | 109725.607 | 99.23 | | ^3B2 | 3 | 0.6704424 | 18.24366 | 147145.088 | 24.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5244811 | 14.27186 | 115110.305 | 9.50 | | ^1A2 | 2 | 0.6523434 | 17.75117 | 143172.833 | 93.30 | | ^1A2 | 3 | 0.6647269 | 18.08814 | 145890.684 | 88.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5107636 | 13.89858 | 112099.650 | 16.24 | | ^3A2 | 2 | 0.6324398 | 17.20956 | 138804.482 | 98.11 | | ^3A2 | 3 | 0.6604688 | 17.97227 | 144956.153 | 96.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7899597631 2 ^1A1 -123.6337661247 3 ^1A1 -123.5912439999 1 ^3A1 -123.8213847984 2 ^3A1 -123.6842094785 3 ^3A1 -123.5482343441 1 ^1B1 -123.8721014746 2 ^1B1 -123.6277939853 3 ^1B1 -123.4729688591 1 ^3B1 -123.9717740773 2 ^3B1 -123.6583040127 3 ^3B1 -123.4878083127 1 ^1B2 -123.8721014746 2 ^1B2 -123.6277939853 3 ^1B2 -123.4729688591 1 ^3B2 -123.9717740773 2 ^3B2 -123.6583040127 3 ^3B2 -123.4878083127 1 ^1A2 -123.6337695243 2 ^1A2 -123.5059072367 3 ^1A2 -123.4935237952 1 ^3A2 -123.6474870778 2 ^3A2 -123.5258109086 3 ^3A2 -123.4977818311 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 781.306 113.709 Date and time (Linux) : Wed Oct 9 15:39:08 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 2 seconds Total wall time used in DALTON: 1 minute 54 seconds Date and time (Linux) : Wed Oct 9 15:39:08 2019 Host name : nazare078.cluster