************************************************************************ *************** 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 15:37:52 2019 Host name : nazare066.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 2.000 ******************************************************************* *********** 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 0.73376514 Isotope 1 5 : 0.00000000 0.00000000 -1.26623486 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 -1.2662348621 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.807400 0.000000 1.000000 0.000000 IC 7.807400 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64730.77 MHz ( 2.159186 cm-1) @ Nuclear repulsion energy : 22.500000000000 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 0.27271193 0.69316454 2.31214804 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 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 -26.386388 -7.721805 -1.774466 -0.789546 -0.372247 -0.140648 Huckel EWMO eigenvalues for symmetry : 2 -0.790918 -0.248982 Huckel EWMO eigenvalues for symmetry : 3 -0.790918 -0.248982 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:37:52 2019 Host name : nazare066.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 -123.782568101 2.10D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998032 @ MULPOP B 0.12; F -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.021838723 5.29D-01 -2.39D-01 5 1 1 0 Virial theorem: -V/T = 1.988339 @ MULPOP B -0.12; F 0.12; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.037182410 1.67D-01 -1.53D-02 5 1 1 0 Virial theorem: -V/T = 1.994824 @ MULPOP B -0.21; F 0.21; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.039073452 5.72D-02 -1.89D-03 5 1 1 0 Virial theorem: -V/T = 1.992578 @ MULPOP B -0.19; F 0.19; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.039278079 8.38D-03 -2.05D-04 5 1 1 0 Virial theorem: -V/T = 1.993169 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 6 -124.039287166 1.14D-03 -9.09D-06 5 1 1 0 Virial theorem: -V/T = 1.993115 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 7 -124.039287284 1.16D-04 -1.18D-07 5 1 1 0 Virial theorem: -V/T = 1.993125 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 8 -124.039287285 1.32D-05 -1.21D-09 5 1 1 0 Virial theorem: -V/T = 1.993124 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 9 -124.039287285 2.19D-06 -2.56D-11 5 1 1 0 Virial theorem: -V/T = 1.993124 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 10 -124.039287285 3.21D-07 -8.24D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.039287285328 3.21D-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 -26.42608925 -7.67656196 -1.82485395 -0.94266263 -0.37745697 0.24367908 0.46278864 0.84961139 0.88475161 1.32767657 1.72999686 1.92443077 2.38886031 3.87390762 4.79802092 7.99379512 2 B1 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301 4.15390151 3 B2 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301 4.15390151 4 A2 0.88475161 3.87390762 E(LUMO) : 0.14262034 au (symmetry 3) - E(HOMO) : -0.37745697 au (symmetry 1) ------------------------------------------ gap : 0.52007731 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.039287285328 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -146.539287285328 @ Final gradient norm: 0.000000320803 Date and time (Linux) : Wed Oct 9 15:37:52 2019 Host name : nazare066.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 0.0002 1.0043 -0.0244 -0.0043 -0.0330 -0.0948 0.4756 2 B :s 0.0005 0.0234 0.3397 -0.5071 0.6293 -0.2965 2.1337 3 B :s -0.0001 -0.0093 -0.1741 0.2837 0.2778 1.1097 -3.1214 4 B :pz 0.0001 0.0178 0.3171 -0.4486 -0.5816 0.1377 -0.8748 5 B :pz 0.0003 -0.0087 -0.1558 0.2512 0.1415 1.1271 0.8955 6 B :dxx 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991 7 B :dyy 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991 8 B :dzz -0.0001 0.0016 0.0394 -0.0484 -0.0356 0.0077 0.1714 9 F :s 1.0007 0.0002 0.0039 -0.0084 -0.0067 0.0324 -0.0284 10 F :s 0.0052 0.0083 0.9500 0.2421 -0.1366 -0.1887 -0.0619 11 F :s -0.0025 -0.0184 -0.2310 0.3129 0.0464 -0.8154 0.2567 12 F :pz -0.0015 -0.0068 -0.1873 0.9238 0.1514 -0.0218 0.1206 13 F :pz 0.0012 0.0088 0.1026 -0.1637 -0.0467 0.0136 -0.1672 14 F :dxx -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094 15 F :dyy -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094 16 F :dzz -0.0006 0.0014 0.0167 -0.0205 -0.0058 0.0074 -0.0049 Orbital 8 9 10 11 12 13 14 1 B :s -0.0670 0.0000 0.9759 -0.3589 -0.2276 -1.0239 -0.0000 2 B :s -0.1794 0.0000 4.4812 0.1722 -1.6853 -2.8439 0.0000 3 B :s -0.5357 0.0000 -2.4669 1.6004 0.4417 1.9718 -0.0000 4 B :pz 0.3888 0.0000 1.6202 -1.3922 -1.7119 -2.4215 -0.0000 5 B :pz -0.7337 -0.0000 -1.1572 0.8405 0.5939 0.6869 0.0000 6 B :dxx 0.3575 0.4977 -0.2941 -0.5175 0.4252 -0.2117 0.0775 7 B :dyy 0.3575 -0.4977 -0.2941 -0.5175 0.4252 -0.2117 -0.0775 8 B :dzz -0.4957 0.0000 -0.2758 -0.9979 -0.5525 -0.6843 -0.0000 9 F :s -0.0517 -0.0000 -0.0510 0.2919 0.1076 -0.6777 0.0000 10 F :s -0.2842 -0.0000 -0.4967 1.3000 0.5949 -2.5428 0.0000 11 F :s 1.1419 -0.0000 -0.3474 -0.4687 1.0298 5.8157 0.0000 12 F :pz 0.5308 -0.0000 -0.3963 0.1947 -1.3002 -0.1176 0.0000 13 F :pz -0.4968 0.0000 1.8228 -0.8833 0.8911 -1.3961 -0.0000 14 F :dxx -0.0117 0.0166 -0.0388 0.0644 0.0304 -0.0641 -0.5034 15 F :dyy -0.0117 -0.0166 -0.0388 0.0644 0.0304 -0.0641 0.5034 16 F :dzz -0.0073 -0.0000 0.0208 0.0754 -0.0025 -0.2550 0.0000 Orbital 15 1 B :s -1.1457 2 B :s -4.2260 3 B :s 2.3249 4 B :pz -2.5683 5 B :pz 1.2209 6 B :dxx 0.1703 7 B :dyy 0.1703 8 B :dzz -0.2464 9 F :s -0.3589 10 F :s -1.3277 11 F :s 3.5452 12 F :pz -0.1180 13 F :pz -1.4083 14 F :dxx -0.3244 15 F :dyy -0.3244 16 F :dzz 0.6397 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814 2 B :px 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347 3 B :dxz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558 4 F :px -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185 5 F :px 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608 6 F :dxz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814 2 B :py 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347 3 B :dyz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558 4 F :py -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185 5 F :py 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608 6 F :dyz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9954 -0.1549 2 F :dxy -0.0333 1.0069 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 15:37:52 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4261 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6766 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 : -124.2842944241954797 Iter. 1: Coupled cluster CC2 energy : -124.2840881678982043 Iter. 2: Coupled cluster CC2 energy : -124.2866743821357431 Iter. 3: Coupled cluster CC2 energy : -124.2873343830000152 Iter. 4: Coupled cluster CC2 energy : -124.2873154391693049 Iter. 5: Coupled cluster CC2 energy : -124.2873120397137114 Iter. 6: Coupled cluster CC2 energy : -124.2873129470018227 Iter. 7: Coupled cluster CC2 energy : -124.2873129430286099 CC2 energy converged to within 0.10D-07 is -124.287312943029 Final 2-norm of the CC vector function: 6.92966795D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0392872853 Total MP2 energy: -124.2842944242 Total CC2 energy: -124.2873129430 +--------------------------------------------+ ! 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 0.3819444934 10.3932383562 2 0.5741074166 15.6222574902 3 0.5894792496 16.0405463452 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.905368449648805 @@ 1 2 -123.713205526454786 @@ 1 3 -123.697833693407659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6885 % Double Excitation Contribution : 2.3115 % ||T1||/||T2|| : 6.5009 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 | | 0.983706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.044565 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.096621 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.031007 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.035940 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.031008 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.035939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2054 % Double Excitation Contribution : 3.7946 % ||T1||/||T2|| : 5.0352 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 | | 0.671138 | | 3 3 | 1 1 | 39 | | -0.671132 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.067977 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.041935 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.067975 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.041937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5228 % Double Excitation Contribution : 2.4772 % ||T1||/||T2|| : 6.2743 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 | | 0.934455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.048196 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.033921 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.071599 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.071589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031479 -------------------------- 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 0.3439068726 9.3581820417 2 0.4785192871 13.0211721721 3 0.5343747322 14.5410761487 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.943406070468981 @@ 1 2 -123.808793655967293 @@ 1 3 -123.752938210876081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5259 % Double Excitation Contribution (+/-): 0.1108 % / 0.3633 % ||T1||/||T2|| : 14.4890 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 | | 0.985326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032746 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.020014 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.016725 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.016725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8099 % Double Excitation Contribution (+/-): 0.0342 % / 0.1559 % ||T1||/||T2|| : 22.9163 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 | | 0.988420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.009964 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.009238 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.009814 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016147 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199810 Printed all double excitations greater than 0.008719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8209 % Double Excitation Contribution (+/-): 0.5726 % / 0.6064 % ||T1||/||T2|| : 9.1550 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 | | 0.668103 | | 3 3 | 1 1 | 39 | | 0.668169 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021717 ******************************************************************************* -------------------------- 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 0.2735260798 7.4430232500 2 0.5332726515 14.5110870077 3 0.6624699687 18.0267248449 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.013786863185771 @@ 2 2 -123.754040291564507 @@ 2 3 -123.624842974361968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6378 % Double Excitation Contribution : 2.3622 % ||T1||/||T2|| : 6.4291 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 | | 0.972289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051064 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.055783 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054698 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043391 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.031887 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.045347 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.043391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4951 % Double Excitation Contribution : 2.5049 % ||T1||/||T2|| : 6.2387 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 | | 0.971915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.124427 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.033100 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.038755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9096 % Double Excitation Contribution : 5.0904 % ||T1||/||T2|| : 4.3180 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 | | -0.939943 | | 2 1 | 2 2 | 7 | | 0.216168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.056932 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086972 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.047373 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.099426 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.047185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045124 ******************************************************************************* -------------------------- 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 0.1592137685 4.3324270264 2 0.4998764926 13.6023312986 3 0.6400573675 17.4168469423 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.128099174519122 @@ 2 2 -123.787436450394097 @@ 2 3 -123.647255575572160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7381 % Double Excitation Contribution (+/-): 0.0522 % / 0.2097 % ||T1||/||T2|| : 19.5161 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 | | 0.952150 | | 2 1 | 2 3 | 12 | | -0.295871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7329 % Double Excitation Contribution (+/-): 0.0466 % / 0.2205 % ||T1||/||T2|| : 19.3250 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 | | 0.290529 | | 2 1 | 2 3 | 12 | | 0.954476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013450 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010776 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017551 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.010451 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014922 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.018713 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.013081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199733 Printed all double excitations greater than 0.010335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2988 % Double Excitation Contribution (+/-): 0.5571 % / 1.1441 % ||T1||/||T2|| : 7.6014 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 | | -0.948755 | | 2 1 | 2 2 | 7 | | 0.270397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.037563 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043046 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.040199 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.026629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026086 ******************************************************************************* -------------------------- 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 0.2735260798 7.4430232500 2 0.5332726515 14.5110870077 3 0.6624699687 18.0267248449 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.013786863185771 @@ 3 2 -123.754040291564536 @@ 3 3 -123.624842974361968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6378 % Double Excitation Contribution : 2.3622 % ||T1||/||T2|| : 6.4291 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 | | 0.972289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051064 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.055783 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054698 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.043391 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.031887 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.045347 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.043391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4951 % Double Excitation Contribution : 2.5049 % ||T1||/||T2|| : 6.2387 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 | | 0.971915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.124427 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.033100 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.038755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9096 % Double Excitation Contribution : 5.0904 % ||T1||/||T2|| : 4.3180 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 | | -0.939943 | | 3 1 | 2 2 | 7 | | 0.216168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.056932 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099426 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.047185 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.086972 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.047373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045124 ******************************************************************************* -------------------------- 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 0.1592137685 4.3324270264 2 0.4998764926 13.6023312986 3 0.6400573675 17.4168469423 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.128099174519136 @@ 3 2 -123.787436450394125 @@ 3 3 -123.647255575572160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7381 % Double Excitation Contribution (+/-): 0.0522 % / 0.2097 % ||T1||/||T2|| : 19.5161 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 | | 0.952150 | | 3 1 | 2 3 | 12 | | -0.295871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7329 % Double Excitation Contribution (+/-): 0.0466 % / 0.2205 % ||T1||/||T2|| : 19.3250 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 | | 0.290529 | | 3 1 | 2 3 | 12 | | 0.954476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013450 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010776 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010451 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017551 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014922 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.018713 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.013081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199733 Printed all double excitations greater than 0.010335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2988 % Double Excitation Contribution (+/-): 0.5571 % / 1.1441 % ||T1||/||T2|| : 7.6014 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 | | -0.948755 | | 3 1 | 2 2 | 7 | | 0.270397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.040199 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.026629 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043046 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.037563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026086 ******************************************************************************* -------------------------- 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 0.5724691695 15.5776785208 2 0.5741081039 15.6222761927 3 0.8796159318 23.9355670778 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.714843773486066 @@ 4 2 -123.713204839149071 @@ 4 3 -123.407697011215731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7449 % Double Excitation Contribution : 4.2551 % ||T1||/||T2|| : 4.7436 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 | | -0.668266 | | 3 2 | 1 1 | 7 | | 0.668266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.061526 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.061526 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.061526 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.061526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1151 % Double Excitation Contribution : 4.8849 % ||T1||/||T2|| : 4.4126 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 | | 0.667323 | | 3 2 | 1 1 | 7 | | 0.667323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.046338 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.070909 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064262 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.064262 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.070909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.044203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2673 % Double Excitation Contribution : 21.7327 % ||T1||/||T2|| : 1.8977 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 | | -0.871626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.440900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.176938 Printed all double excitations greater than 0.093237 ******************************************************************************* -------------------------- 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 0.5543457073 15.0845140271 2 0.5706805723 15.5290083140 3 0.8665229329 23.5792884549 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.732967235706738 @@ 4 2 -123.716632370727666 @@ 4 3 -123.420790010089661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6932 % Double Excitation Contribution (+/-): 0.3455 % / 0.9613 % ||T1||/||T2|| : 8.6904 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 | | 0.673550 | | 3 2 | 1 1 | 7 | | 0.673550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.029173 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.025838 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.025838 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.029173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4663 % Double Excitation Contribution (+/-): 0.3718 % / 1.1619 % ||T1||/||T2|| : 8.0127 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 | | 0.677669 | | 3 2 | 1 1 | 7 | | -0.677669 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.034526 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.027770 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027770 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.034526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7014 % Double Excitation Contribution (+/-): 0.0510 % / 0.2476 % ||T1||/||T2|| : 18.2716 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 | | -0.972854 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.013742 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.013742 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.013370 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.016749 | | 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | -0.013999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199701 Printed all double excitations greater than 0.010930 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 : -124.2873129430286099 Iter. 1: Coupled cluster CCSD energy : -124.2919003131531781 Iter. 2: Coupled cluster CCSD energy : -124.2990661780658854 Iter. 3: Coupled cluster CCSD energy : -124.2991399854244463 Iter. 4: Coupled cluster CCSD energy : -124.2990511687323050 Iter. 5: Coupled cluster CCSD energy : -124.2990494684333811 Iter. 6: Coupled cluster CCSD energy : -124.2990335136309596 Iter. 7: Coupled cluster CCSD energy : -124.2990327106251840 Iter. 8: Coupled cluster CCSD energy : -124.2990326599765325 Iter. 9: Coupled cluster CCSD energy : -124.2990326635024729 CCSD energy converged to within 0.10D-07 is -124.299032663502 Final 2-norm of the CC vector function: 1.56290820D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0392872853 Total RSTAR energy: -124.2873129430 Total CCSD energy: -124.2990326635 +--------------------------------------------+ ! 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 0.3831429503 10.4258500274 2 0.5059613955 13.7679099288 3 0.5560261282 15.1302406051 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.915889713221574 @@ 1 2 -123.793071267986434 @@ 1 3 -123.743006535308879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5893 % Double Excitation Contribution : 4.4107 % ||T1||/||T2|| : 4.6553 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 | | 0.973310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056406 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134384 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058556 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050155 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7520 % Double Excitation Contribution : 73.2480 % ||T1||/||T2|| : 0.6043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.243917 | | 2 2 | 1 1 | 34 | | -0.310498 | | 3 3 | 1 1 | 39 | | 0.310498 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.487455 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.339220 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.487456 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.339220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.103445 Printed all double excitations greater than 0.171170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7590 % Double Excitation Contribution : 58.2410 % ||T1||/||T2|| : 0.8468 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 | | 0.543840 | | 2 2 | 1 1 | 34 | | -0.214279 | | 3 3 | 1 1 | 39 | | -0.214279 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.396574 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.344117 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.396574 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.344117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.129242 Printed all double excitations greater than 0.152632 -------------------------- 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 0.3481384280 9.4733285235 2 0.4847657049 13.1911458473 3 0.5332820093 14.5113416472 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.950894235468368 @@ 1 2 -123.814266958621474 @@ 1 3 -123.765750654207380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1120 % Double Excitation Contribution (+/-): 0.1338 % / 0.7543 % ||T1||/||T2|| : 10.5645 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 | | 0.983963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047148 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032224 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.020095 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024141 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.020095 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3521 % Double Excitation Contribution (+/-): 0.0400 % / 0.6079 % ||T1||/||T2|| : 12.3830 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 | | 0.984785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019003 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016398 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043741 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5779 % Double Excitation Contribution (+/-): 0.5703 % / 0.8518 % ||T1||/||T2|| : 8.3257 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 | | 0.662983 | | 3 3 | 1 1 | 39 | | 0.663032 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.040377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023851 ******************************************************************************* -------------------------- 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 0.2729195049 7.4265175059 2 0.5231379328 14.2353072836 3 0.6704486361 18.2438354292 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.026113158614351 @@ 2 2 -123.775894730723650 @@ 2 3 -123.628584027429469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3444 % Double Excitation Contribution : 4.6556 % ||T1||/||T2|| : 4.5254 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 | | 0.960554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082001 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077413 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089615 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.058988 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045267 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.059733 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.058988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3100 % Double Excitation Contribution : 9.6900 % ||T1||/||T2|| : 3.0528 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 | | 0.936577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.264863 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.079334 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.064343 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.062577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190063 Printed all double excitations greater than 0.062258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8774 % Double Excitation Contribution : 9.1226 % ||T1||/||T2|| : 3.1562 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 | | -0.903902 | | 2 1 | 2 2 | 7 | | 0.228565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067261 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150849 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.082802 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.074697 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.086872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060407 ******************************************************************************* -------------------------- 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 0.1658477979 4.5129481495 2 0.5037720538 13.7083349096 3 0.6477502369 17.6261805694 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.133184865584496 @@ 2 2 -123.795260609724068 @@ 2 3 -123.651282426563682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5326 % Double Excitation Contribution (+/-): 0.0552 % / 0.4123 % ||T1||/||T2|| : 14.5921 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 | | 0.951475 | | 2 1 | 2 3 | 12 | | -0.294736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019222 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029788 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.013954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2623 % Double Excitation Contribution (+/-): 0.0723 % / 0.6654 % ||T1||/||T2|| : 11.5998 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 | | 0.286362 | | 2 1 | 2 3 | 12 | | 0.953542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023550 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017753 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.031693 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018225 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034388 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.031915 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1889 % Double Excitation Contribution (+/-): 0.4732 % / 1.3379 % ||T1||/||T2|| : 7.3631 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 | | -0.941312 | | 2 1 | 2 2 | 7 | | 0.287749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028130 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035792 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.033145 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.030657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026916 ******************************************************************************* -------------------------- 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 0.2729195049 7.4265175059 2 0.5231379328 14.2353072837 3 0.6704486361 18.2438354292 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.026113158614351 @@ 3 2 -123.775894730723635 @@ 3 3 -123.628584027429454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3444 % Double Excitation Contribution : 4.6556 % ||T1||/||T2|| : 4.5254 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 | | 0.960554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082001 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077413 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089615 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.058988 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045267 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.059733 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.058988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3100 % Double Excitation Contribution : 9.6900 % ||T1||/||T2|| : 3.0528 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 | | 0.936577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.264863 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.079334 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.064343 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.062577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190063 Printed all double excitations greater than 0.062258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8774 % Double Excitation Contribution : 9.1226 % ||T1||/||T2|| : 3.1562 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 | | -0.903902 | | 3 1 | 2 2 | 7 | | 0.228565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.082802 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150849 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067261 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.074697 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.086872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060407 ******************************************************************************* -------------------------- 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 0.1658477979 4.5129481495 2 0.5037720538 13.7083349096 3 0.6477502369 17.6261805694 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.133184865584496 @@ 3 2 -123.795260609724053 @@ 3 3 -123.651282426563682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5326 % Double Excitation Contribution (+/-): 0.0552 % / 0.4123 % ||T1||/||T2|| : 14.5921 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 | | 0.951475 | | 3 1 | 2 3 | 12 | | -0.294736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019222 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029788 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.013954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2623 % Double Excitation Contribution (+/-): 0.0723 % / 0.6654 % ||T1||/||T2|| : 11.5998 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 | | 0.286362 | | 3 1 | 2 3 | 12 | | 0.953542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023550 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017753 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018225 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.031693 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034388 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.031915 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1889 % Double Excitation Contribution (+/-): 0.4732 % / 1.3379 % ||T1||/||T2|| : 7.3631 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 | | -0.941312 | | 3 1 | 2 2 | 7 | | 0.287749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033145 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.035792 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.030657 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026916 ******************************************************************************* -------------------------- 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 0.5059588709 13.7678412304 2 0.5734075466 15.6032130582 3 0.5896738880 16.0458427259 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.793073792605625 @@ 4 2 -123.725625116946546 @@ 4 3 -123.709358775466015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1020 % Double Excitation Contribution : 81.8980 % ||T1||/||T2|| : 0.4701 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 | | -0.255423 | | 3 2 | 1 1 | 7 | | -0.255423 | | 4 1 | 1 3 | 5 | | -0.200629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.801998 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.279034 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.279034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.085093 Printed all double excitations greater than 0.180995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7257 % Double Excitation Contribution : 5.2743 % ||T1||/||T2|| : 4.2379 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 | | -0.661776 | | 3 2 | 1 1 | 7 | | 0.661776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.058059 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.058059 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.058059 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.058059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.194654 Printed all double excitations greater than 0.045931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4205 % Double Excitation Contribution : 21.5795 % ||T1||/||T2|| : 1.9063 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 | | 0.598388 | | 3 2 | 1 1 | 7 | | 0.598388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.369547 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.121876 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.121876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.177111 Printed all double excitations greater than 0.092908 ******************************************************************************* -------------------------- 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 0.4921231395 13.3913518269 2 0.5545531240 15.0901581216 3 0.5843426529 15.9007724380 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.806909524026494 @@ 4 2 -123.744479539517201 @@ 4 3 -123.714690010613936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1997 % Double Excitation Contribution (+/-): 0.5898 % / 65.2105 % ||T1||/||T2|| : 0.7209 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 | | 0.398074 | | 3 2 | 1 1 | 7 | | -0.398074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.714307 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.250549 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.250549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.116961 Printed all double excitations greater than 0.162235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4374 % Double Excitation Contribution (+/-): 0.3481 % / 1.2145 % ||T1||/||T2|| : 7.9369 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 | | 0.669878 | | 3 2 | 1 1 | 7 | | 0.669878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027955 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3369 % Double Excitation Contribution (+/-): 0.3436 % / 5.3195 % ||T1||/||T2|| : 4.0814 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 | | 0.659711 | | 3 2 | 1 1 | 7 | | -0.659711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.178335 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.059204 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047595 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 : -124.2990326635024729 Iter. 1: Coupled cluster CC3 energy : -124.3045070365505325 Iter. 2: Coupled cluster CC3 energy : -124.3043364298354732 Iter. 3: Coupled cluster CC3 energy : -124.3046538633901434 Iter. 4: Coupled cluster CC3 energy : -124.3046948593074177 Iter. 5: Coupled cluster CC3 energy : -124.3046932499407120 Iter. 6: Coupled cluster CC3 energy : -124.3046929488142638 Iter. 7: Coupled cluster CC3 energy : -124.3046930145457623 Iter. 8: Coupled cluster CC3 energy : -124.3046929949509263 Iter. 9: Coupled cluster CC3 energy : -124.3046930014947975 CC3 energy converged to within 0.10D-07 is -124.304693001495 Final 2-norm of the CC vector function: 2.66350765D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0392872853 Total RSTAR energy: -124.2990326635 Total CC3 energy: -124.3046930015 +--------------------------------------------+ ! 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= 0.556026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3779678344 10.2850279609 2 0.4798241009 13.0566779634 3 0.5323693850 14.4865078782 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.926725167091803 @@ 1 2 -123.824868900573520 @@ 1 3 -123.772323616446613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9105 % Double Excitation Contribution : 5.0895 % ||T1||/||T2|| : 4.3184 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 | | 0.970262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062270 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138373 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058602 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.049154 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.057203 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.049154 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.057203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194844 Printed all double excitations greater than 0.045120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7716 % Double Excitation Contribution : 82.2284 % ||T1||/||T2|| : 0.4649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.236665 | | 2 2 | 1 1 | 34 | | -0.237132 | | 3 3 | 1 1 | 39 | | 0.237132 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.523227 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.352720 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.523227 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.352720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.084313 Printed all double excitations greater than 0.181360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4706 % Double Excitation Contribution : 81.5294 % ||T1||/||T2|| : 0.4760 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 | | 0.328113 | | 1 1 | 3 3 | 25 | | 0.121916 | | 2 2 | 1 1 | 34 | | -0.162925 | | 3 3 | 1 1 | 39 | | -0.162925 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.505549 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.367806 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.505549 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.367806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.085955 Printed all double excitations greater than 0.180587 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= 0.532369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378043 10.287063 2 0.480054 13.062935 3 0.532580 14.492234 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= 0.532580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378042 10.287047 2 0.480052 13.062888 3 0.532578 14.492194 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.772114647150772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9156 % Double Excitation Contribution : 5.0844 % ||T1||/||T2|| : 4.3206 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 | | 0.970285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062217 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138337 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058615 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.049103 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.057160 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.049103 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.057160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7926 % Double Excitation Contribution : 82.2074 % ||T1||/||T2|| : 0.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.236807 | | 2 2 | 1 1 | 34 | | -0.237273 | | 3 3 | 1 1 | 39 | | 0.237273 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.523100 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.352771 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.523100 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.352771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.084363 Printed all double excitations greater than 0.181337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6070 % Double Excitation Contribution : 81.3930 % ||T1||/||T2|| : 0.4781 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 | | 0.329461 | | 1 1 | 3 3 | 25 | | 0.121880 | | 2 2 | 1 1 | 34 | | -0.163595 | | 3 3 | 1 1 | 39 | | -0.163595 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.504929 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.367742 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.504929 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.367742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.086272 Printed all double excitations greater than 0.180436 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= 0.480052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378204 10.291454 2 0.480557 13.076621 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= 0.480557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378203 10.291419 2 0.480553 13.076515 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 -123.824139915816303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9290 % Double Excitation Contribution : 5.0710 % ||T1||/||T2|| : 4.3267 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 | | 0.970350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062096 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138260 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058619 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.048934 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.057018 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.048934 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.057018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8924 % Double Excitation Contribution : 82.1076 % ||T1||/||T2|| : 0.4668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.237034 | | 2 2 | 1 1 | 34 | | -0.238140 | | 3 3 | 1 1 | 39 | | 0.238140 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.522642 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.352774 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.522642 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.352774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.084599 Printed all double excitations greater than 0.181226 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378497 10.299425 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378496 10.299406 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 -123.926196778202808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9525 % Double Excitation Contribution : 5.0475 % ||T1||/||T2|| : 4.3372 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 | | 0.970457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061909 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138150 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058637 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.048632 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056771 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.048632 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194887 Printed all double excitations greater than 0.044933 -------------------------- 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= 0.533282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3430082752 9.3337299632 2 0.4845407909 13.1850256258 3 0.5354669425 14.5707967036 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.961684726313649 @@ 1 2 -123.820152210624641 @@ 1 3 -123.769226059012496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9622 % Double Excitation Contribution (+/-): 0.1622 % / 0.8756 % ||T1||/||T2|| : 9.7652 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 | | 0.983482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048220 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032739 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023826 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027416 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023826 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027416 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020554 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2681 % Double Excitation Contribution (+/-): 0.0476 % / 0.6844 % ||T1||/||T2|| : 11.6458 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 | | 0.985108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020533 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.045950 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.045950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1210 % Double Excitation Contribution (+/-): 0.8277 % / 1.0513 % ||T1||/||T2|| : 7.2263 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 | | 0.661129 | | 2 2 | 2 1 | 35 | | -0.199758 | | 3 3 | 1 1 | 39 | | 0.661164 | | 3 3 | 2 1 | 40 | | -0.199768 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.028359 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.028361 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.053224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027415 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= 0.535467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343003 9.333592 2 0.484540 13.185007 3 0.535472 14.570947 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.769220524546597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9622 % Double Excitation Contribution (+/-): 0.1622 % / 0.8756 % ||T1||/||T2|| : 9.7652 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 | | 0.983482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048220 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032739 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023826 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027416 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023826 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027416 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020554 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2681 % Double Excitation Contribution (+/-): 0.0475 % / 0.6844 % ||T1||/||T2|| : 11.6458 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 | | 0.985109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020533 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.045950 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.045950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1210 % Double Excitation Contribution (+/-): 0.8277 % / 1.0513 % ||T1||/||T2|| : 7.2263 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 | | 0.661129 | | 2 2 | 2 1 | 35 | | -0.199758 | | 3 3 | 1 1 | 39 | | 0.661165 | | 3 3 | 2 1 | 40 | | -0.199769 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.028359 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.028361 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.053224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027415 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= 0.484540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343154 9.337708 2 0.484566 13.185709 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.820127109660575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9645 % Double Excitation Contribution (+/-): 0.1617 % / 0.8738 % ||T1||/||T2|| : 9.7760 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 | | 0.983493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048200 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032734 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023771 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027370 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023771 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027370 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020522 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2687 % Double Excitation Contribution (+/-): 0.0474 % / 0.6838 % ||T1||/||T2|| : 11.6511 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 | | 0.985111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020514 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.045947 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.045947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017103 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343554 9.348570 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343553 9.348548 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.961140175320509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9722 % Double Excitation Contribution (+/-): 0.1601 % / 0.8677 % ||T1||/||T2|| : 9.8129 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 | | 0.983511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048144 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032726 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023563 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027208 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023563 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027208 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020369 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020276 ******************************************************************************* -------------------------- 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= 0.670449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2698758984 7.3436967592 2 0.5210032238 14.1772188966 3 0.6604581634 17.9719808391 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.034817103137527 @@ 2 2 -123.783689777726593 @@ 2 3 -123.644234838087613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8419 % Double Excitation Contribution : 5.1581 % ||T1||/||T2|| : 4.2880 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 | | 0.958912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089711 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080368 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091672 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059204 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054439 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058975 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2214 % Double Excitation Contribution : 10.7786 % ||T1||/||T2|| : 2.8771 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 | | 0.931614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279356 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084581 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.068229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8878 % Double Excitation Contribution : 69.1122 % ||T1||/||T2|| : 0.6685 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 | | -0.308884 | | 2 1 | 1 2 | 6 | | -0.434341 | | 2 1 | 2 2 | 7 | | 0.120564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.716413 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.357279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.111154 Printed all double excitations greater than 0.166267 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= 0.660458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269898 7.344300 2 0.521017 14.177593 3 0.660566 17.974910 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= 0.660566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269898 7.344294 2 0.521017 14.177589 3 0.660565 17.974880 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.644128298381801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution : 5.1573 % ||T1||/||T2|| : 4.2883 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 | | 0.958913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089689 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080359 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091669 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059206 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054423 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058981 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2221 % Double Excitation Contribution : 10.7779 % ||T1||/||T2|| : 2.8772 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 | | 0.931617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279351 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084565 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.068224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2778 % Double Excitation Contribution : 68.7222 % ||T1||/||T2|| : 0.6746 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 | | -0.309011 | | 2 1 | 1 2 | 6 | | -0.438492 | | 2 1 | 2 2 | 7 | | 0.121626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.714104 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.356340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.111853 Printed all double excitations greater than 0.165798 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= 0.521017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270212 7.352840 2 0.521217 14.183034 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= 0.521217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270212 7.352830 2 0.521217 14.183027 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 -123.783476317241707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8692 % Double Excitation Contribution : 5.1308 % ||T1||/||T2|| : 4.3000 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 | | 0.959008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089288 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080253 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091611 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059190 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053951 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058976 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2736 % Double Excitation Contribution : 10.7264 % ||T1||/||T2|| : 2.8849 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 | | 0.931850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.278670 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084424 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.068083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.188969 Printed all double excitations greater than 0.065502 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270696 7.366020 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270695 7.365998 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 -124.033997535412325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9088 % Double Excitation Contribution : 5.0912 % ||T1||/||T2|| : 4.3176 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 | | 0.959156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088679 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080107 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091524 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059158 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053241 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058963 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045127 ******************************************************************************* -------------------------- 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= 0.647750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646720186 4.4809535656 2 0.5014865755 13.6461438824 3 0.6448851528 17.5482176634 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.140020982938168 @@ 2 2 -123.803206425982410 @@ 2 3 -123.659807848721528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4661 % Double Excitation Contribution (+/-): 0.0639 % / 0.4700 % ||T1||/||T2|| : 13.6494 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 | | 0.952611 | | 2 1 | 2 3 | 12 | | -0.290269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017212 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.0929 % / 0.7758 % ||T1||/||T2|| : 10.6827 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 | | 0.281089 | | 2 1 | 2 3 | 12 | | 0.954544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.037386 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.021812 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036926 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.032017 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2340 % Double Excitation Contribution (+/-): 1.3323 % / 53.4337 % ||T1||/||T2|| : 0.9088 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 | | 0.575574 | | 2 1 | 1 2 | 6 | | 0.321663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.281359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.134512 Printed all double excitations greater than 0.148008 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= 0.644885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164675 4.481046 2 0.501490 13.646234 3 0.644907 17.548802 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.659786371024737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4661 % Double Excitation Contribution (+/-): 0.0639 % / 0.4700 % ||T1||/||T2|| : 13.6494 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 | | 0.952609 | | 2 1 | 2 3 | 12 | | -0.290274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017212 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.0929 % / 0.7758 % ||T1||/||T2|| : 10.6828 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 | | 0.281094 | | 2 1 | 2 3 | 12 | | 0.954543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.037386 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.021812 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036924 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.032017 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2340 % Double Excitation Contribution (+/-): 1.3323 % / 53.4337 % ||T1||/||T2|| : 0.9088 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 | | 0.575574 | | 2 1 | 1 2 | 6 | | 0.321662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.281359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.134512 Printed all double excitations greater than 0.148008 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= 0.501490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164882 4.486657 2 0.501720 13.652505 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= 0.501720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164881 4.486650 2 0.501720 13.652499 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 -123.802972878183041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4692 % Double Excitation Contribution (+/-): 0.0635 % / 0.4673 % ||T1||/||T2|| : 13.6897 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 | | 0.952543 | | 2 1 | 2 3 | 12 | | -0.290524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021507 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030688 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019709 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017057 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1380 % Double Excitation Contribution (+/-): 0.0916 % / 0.7703 % ||T1||/||T2|| : 10.7244 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 | | 0.281459 | | 2 1 | 2 3 | 12 | | 0.954467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023884 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.037110 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.021629 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036859 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.032005 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018568 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165286 4.497652 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165285 4.497643 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 -124.139407657516898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4754 % Double Excitation Contribution (+/-): 0.0627 % / 0.4619 % ||T1||/||T2|| : 13.7704 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 | | 0.952432 | | 2 1 | 2 3 | 12 | | -0.290956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021339 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030609 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019684 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016747 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014486 ******************************************************************************* -------------------------- 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= 0.670449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2698758984 7.3436967592 2 0.5210032238 14.1772188966 3 0.6604581634 17.9719808391 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.034817103137541 @@ 3 2 -123.783689777726607 @@ 3 3 -123.644234838087613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8419 % Double Excitation Contribution : 5.1581 % ||T1||/||T2|| : 4.2880 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 | | 0.958912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089711 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080368 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091672 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059204 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054439 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058975 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2214 % Double Excitation Contribution : 10.7786 % ||T1||/||T2|| : 2.8771 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 | | 0.931614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279356 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084581 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.068229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8878 % Double Excitation Contribution : 69.1122 % ||T1||/||T2|| : 0.6685 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 | | -0.308884 | | 3 1 | 1 2 | 6 | | -0.434341 | | 3 1 | 2 2 | 7 | | 0.120564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.716413 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.357279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.111154 Printed all double excitations greater than 0.166267 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= 0.660458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269898 7.344300 2 0.521017 14.177593 3 0.660566 17.974910 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= 0.660566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269898 7.344294 2 0.521017 14.177589 3 0.660565 17.974880 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.644128298381801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution : 5.1573 % ||T1||/||T2|| : 4.2883 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 | | 0.958913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089689 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080359 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091669 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059206 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054423 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058981 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2221 % Double Excitation Contribution : 10.7779 % ||T1||/||T2|| : 2.8772 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 | | 0.931617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279351 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084565 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.068224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2778 % Double Excitation Contribution : 68.7222 % ||T1||/||T2|| : 0.6746 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 | | -0.309011 | | 3 1 | 1 2 | 6 | | -0.438492 | | 3 1 | 2 2 | 7 | | 0.121626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.714104 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.356340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.111853 Printed all double excitations greater than 0.165798 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= 0.521017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270212 7.352840 2 0.521217 14.183034 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= 0.521217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270212 7.352830 2 0.521217 14.183027 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 -123.783476317241721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8692 % Double Excitation Contribution : 5.1308 % ||T1||/||T2|| : 4.3000 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 | | 0.959008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089288 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080253 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091611 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059190 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053951 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058976 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2736 % Double Excitation Contribution : 10.7264 % ||T1||/||T2|| : 2.8849 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 | | 0.931850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.278670 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084424 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.068083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.188969 Printed all double excitations greater than 0.065502 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270696 7.366020 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270695 7.365998 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 -124.033997535412325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9088 % Double Excitation Contribution : 5.0912 % ||T1||/||T2|| : 4.3176 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 | | 0.959156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088679 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080107 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091524 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059158 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053241 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058963 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045127 ******************************************************************************* -------------------------- 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= 0.647750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646720186 4.4809535656 2 0.5014865755 13.6461438824 3 0.6448851528 17.5482176634 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.140020982938168 @@ 3 2 -123.803206425982410 @@ 3 3 -123.659807848721528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4661 % Double Excitation Contribution (+/-): 0.0639 % / 0.4700 % ||T1||/||T2|| : 13.6494 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 | | 0.952611 | | 3 1 | 2 3 | 12 | | -0.290269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017212 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.0929 % / 0.7758 % ||T1||/||T2|| : 10.6827 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 | | 0.281089 | | 3 1 | 2 3 | 12 | | 0.954544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021812 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.037386 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036926 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.032017 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2340 % Double Excitation Contribution (+/-): 1.3323 % / 53.4337 % ||T1||/||T2|| : 0.9088 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 | | 0.575574 | | 3 1 | 1 2 | 6 | | 0.321663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.281359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.134512 Printed all double excitations greater than 0.148008 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= 0.644885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164675 4.481046 2 0.501490 13.646234 3 0.644907 17.548802 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.659786371024737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4661 % Double Excitation Contribution (+/-): 0.0639 % / 0.4700 % ||T1||/||T2|| : 13.6494 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 | | 0.952609 | | 3 1 | 2 3 | 12 | | -0.290274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017212 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.0929 % / 0.7758 % ||T1||/||T2|| : 10.6828 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 | | 0.281094 | | 3 1 | 2 3 | 12 | | 0.954543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021812 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.037386 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036924 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.032017 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.2340 % Double Excitation Contribution (+/-): 1.3323 % / 53.4337 % ||T1||/||T2|| : 0.9088 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 | | 0.575574 | | 3 1 | 1 2 | 6 | | 0.321662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.281359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.134512 Printed all double excitations greater than 0.148008 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= 0.501490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164882 4.486657 2 0.501720 13.652505 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= 0.501720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164881 4.486650 2 0.501720 13.652499 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 -123.802972878183041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4692 % Double Excitation Contribution (+/-): 0.0635 % / 0.4673 % ||T1||/||T2|| : 13.6897 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 | | 0.952543 | | 3 1 | 2 3 | 12 | | -0.290524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021507 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030688 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019709 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017057 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1380 % Double Excitation Contribution (+/-): 0.0916 % / 0.7703 % ||T1||/||T2|| : 10.7244 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 | | 0.281459 | | 3 1 | 2 3 | 12 | | 0.954467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023884 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021629 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.037110 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036859 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.032005 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018568 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165286 4.497652 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165285 4.497643 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 -124.139407657516898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4754 % Double Excitation Contribution (+/-): 0.0627 % / 0.4619 % ||T1||/||T2|| : 13.7704 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 | | 0.952432 | | 3 1 | 2 3 | 12 | | -0.290956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021339 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030609 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019684 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016747 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014486 ******************************************************************************* -------------------------- 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= 0.589674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4794801313 13.0473180751 2 0.5733812489 15.6024974621 3 0.5857363897 15.9386979458 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.825212870148576 @@ 4 2 -123.731311752614431 @@ 4 3 -123.718956611799456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4242 % Double Excitation Contribution : 88.5758 % ||T1||/||T2|| : 0.3591 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 | | -0.190062 | | 3 2 | 1 1 | 7 | | -0.190062 | | 4 1 | 1 3 | 5 | | -0.189885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.840853 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283223 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.067599 Printed all double excitations greater than 0.188229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9391 % Double Excitation Contribution : 7.0609 % ||T1||/||T2|| : 3.6280 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 | | -0.654477 | | 3 2 | 1 1 | 7 | | 0.654477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072761 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.054465 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072761 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072761 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.054465 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192810 Printed all double excitations greater than 0.053145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3000 % Double Excitation Contribution : 15.7000 % ||T1||/||T2|| : 2.3172 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 | | 0.622146 | | 3 2 | 1 1 | 7 | | 0.622146 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.269329 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.083493 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.083493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.183630 Printed all double excitations greater than 0.079247 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= 0.585736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479521 13.048429 2 0.573384 15.602578 3 0.585740 15.938803 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.718952733730262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4288 % Double Excitation Contribution : 88.5712 % ||T1||/||T2|| : 0.3592 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 | | -0.190104 | | 3 2 | 1 1 | 7 | | -0.190104 | | 4 1 | 1 3 | 5 | | -0.189916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.840823 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283225 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.067613 Printed all double excitations greater than 0.188224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9422 % Double Excitation Contribution : 7.0578 % ||T1||/||T2|| : 3.6289 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 | | -0.654486 | | 3 2 | 1 1 | 7 | | 0.654486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072734 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.054455 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072734 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072734 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.054455 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192813 Printed all double excitations greater than 0.053133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2944 % Double Excitation Contribution : 15.7056 % ||T1||/||T2|| : 2.3167 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 | | 0.622124 | | 3 2 | 1 1 | 7 | | 0.622124 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.269424 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.083523 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.083523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.183624 Printed all double excitations greater than 0.079261 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= 0.573384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479648 13.051875 2 0.573398 15.602954 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.731294965893852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4356 % Double Excitation Contribution : 88.5644 % ||T1||/||T2|| : 0.3593 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 | | -0.190158 | | 3 2 | 1 1 | 7 | | -0.190158 | | 4 1 | 1 3 | 5 | | -0.189981 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.840766 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283255 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.067633 Printed all double excitations greater than 0.188217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9509 % Double Excitation Contribution : 7.0491 % ||T1||/||T2|| : 3.6313 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 | | -0.654519 | | 3 2 | 1 1 | 7 | | 0.654519 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072658 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.054418 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072658 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072658 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.054418 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192822 Printed all double excitations greater than 0.053100 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480564 13.076801 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480555 13.076568 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.824137951665946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5509 % Double Excitation Contribution : 88.4491 % ||T1||/||T2|| : 0.3614 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 | | -0.191329 | | 3 2 | 1 1 | 7 | | -0.191329 | | 4 1 | 1 3 | 5 | | -0.190475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839951 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283481 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.067973 Printed all double excitations greater than 0.188095 ******************************************************************************* -------------------------- 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= 0.584343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4628260451 12.5941373360 2 0.5557970154 15.1240061295 3 0.5810140488 15.8101965124 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.841866956381452 @@ 4 2 -123.748895986070053 @@ 4 3 -123.723678952725791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6823 % Double Excitation Contribution (+/-): 0.8646 % / 78.4531 % ||T1||/||T2|| : 0.5106 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 | | 0.309650 | | 3 2 | 1 1 | 7 | | -0.309650 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.787965 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.269029 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.269029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.090956 Printed all double excitations greater than 0.178121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9120 % Double Excitation Contribution (+/-): 0.4510 % / 1.6370 % ||T1||/||T2|| : 6.8479 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 | | 0.667153 | | 3 2 | 1 1 | 7 | | 0.667153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035381 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028937 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028937 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.035381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7267 % Double Excitation Contribution (+/-): 0.4588 % / 3.8145 % ||T1||/||T2|| : 4.7330 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 | | 0.663593 | | 3 2 | 1 1 | 7 | | -0.663593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.124016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041344 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= 0.581014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462862 12.595112 2 0.555789 15.123780 3 0.581008 15.810030 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.723685076626353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6936 % Double Excitation Contribution (+/-): 0.8645 % / 78.4419 % ||T1||/||T2|| : 0.5108 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 | | 0.309735 | | 3 2 | 1 1 | 7 | | -0.309735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.787907 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.269010 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.269010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.090981 Printed all double excitations greater than 0.178108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9120 % Double Excitation Contribution (+/-): 0.4510 % / 1.6370 % ||T1||/||T2|| : 6.8479 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 | | 0.667153 | | 3 2 | 1 1 | 7 | | 0.667153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035381 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028937 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028937 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.035381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7252 % Double Excitation Contribution (+/-): 0.4588 % / 3.8159 % ||T1||/||T2|| : 4.7321 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 | | 0.663588 | | 3 2 | 1 1 | 7 | | -0.663588 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.124063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041351 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= 0.555789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463132 12.602462 2 0.555809 15.124336 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.748883849310786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7398 % Double Excitation Contribution (+/-): 0.8614 % / 78.3989 % ||T1||/||T2|| : 0.5115 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 | | 0.310076 | | 3 2 | 1 1 | 7 | | -0.310076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.787617 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.269071 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.269071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.091082 Printed all double excitations greater than 0.178056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9173 % Double Excitation Contribution (+/-): 0.4500 % / 1.6327 % ||T1||/||T2|| : 6.8567 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 | | 0.667176 | | 3 2 | 1 1 | 7 | | 0.667176 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035296 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.035296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028863 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464093 12.628614 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464085 12.628402 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.840607767946622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9808 % Double Excitation Contribution (+/-): 0.8517 % / 78.1674 % ||T1||/||T2|| : 0.5153 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 | | 0.311854 | | 3 2 | 1 1 | 7 | | -0.311854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.786286 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.268986 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.268986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.091610 Printed all double excitations greater than 0.177785 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0392872853 Total MP2 energy: -124.2842944242 Total CC2 energy: -124.2873129430 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3819445 | 10.39324 | 83827.126 | 97.69 | | ^1A1 | 2 | 0.5741074 | 15.62226 | 126002.012 | 96.21 | | ^1A1 | 3 | 0.5894792 | 16.04055 | 129375.740 | 97.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3439069 | 9.35818 | 75478.833 | 99.53 | | ^3A1 | 2 | 0.4785193 | 13.02117 | 105022.843 | 99.81 | | ^3A1 | 3 | 0.5343747 | 14.54108 | 117281.696 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2735261 | 7.44302 | 60032.035 | 97.64 | | ^1B1 | 2 | 0.5332727 | 14.51109 | 117039.818 | 97.50 | | ^1B1 | 3 | 0.6624700 | 18.02672 | 145395.351 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1592138 | 4.33243 | 34943.383 | 99.74 | | ^3B1 | 2 | 0.4998765 | 13.60233 | 109710.208 | 99.73 | | ^3B1 | 3 | 0.6400574 | 17.41685 | 140476.353 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2735261 | 7.44302 | 60032.035 | 97.64 | | ^1B2 | 2 | 0.5332727 | 14.51109 | 117039.818 | 97.50 | | ^1B2 | 3 | 0.6624700 | 18.02672 | 145395.351 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1592138 | 4.33243 | 34943.383 | 99.74 | | ^3B2 | 2 | 0.4998765 | 13.60233 | 109710.208 | 99.73 | | ^3B2 | 3 | 0.6400574 | 17.41685 | 140476.353 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5724692 | 15.57768 | 125642.459 | 95.74 | | ^1A2 | 2 | 0.5741081 | 15.62228 | 126002.163 | 95.12 | | ^1A2 | 3 | 0.8796159 | 23.93557 | 193053.381 | 78.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5543457 | 15.08451 | 121664.819 | 98.69 | | ^3A2 | 2 | 0.5706806 | 15.52901 | 125249.907 | 98.47 | | ^3A2 | 3 | 0.8665229 | 23.57929 | 190179.800 | 99.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9053684496 2 ^1A1 -123.7132055265 3 ^1A1 -123.6978336934 1 ^3A1 -123.9434060705 2 ^3A1 -123.8087936560 3 ^3A1 -123.7529382109 1 ^1B1 -124.0137868632 2 ^1B1 -123.7540402916 3 ^1B1 -123.6248429744 1 ^3B1 -124.1280991745 2 ^3B1 -123.7874364504 3 ^3B1 -123.6472555756 1 ^1B2 -124.0137868632 2 ^1B2 -123.7540402916 3 ^1B2 -123.6248429744 1 ^3B2 -124.1280991745 2 ^3B2 -123.7874364504 3 ^3B2 -123.6472555756 1 ^1A2 -123.7148437735 2 ^1A2 -123.7132048391 3 ^1A2 -123.4076970112 1 ^3A2 -123.7329672357 2 ^3A2 -123.7166323707 3 ^3A2 -123.4207900101 Total SCF energy: -124.0392872853 Total RSTAR energy: -124.2873129430 Total CCSD energy: -124.2990326635 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3831430 | 10.42585 | 84090.157 | 95.59 | | ^1A1 | 2 | 0.5059614 | 13.76791 | 111045.690 | 26.75 | | ^1A1 | 3 | 0.5560261 | 15.13024 | 122033.628 | 41.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3481384 | 9.47333 | 76407.552 | 99.11 | | ^3A1 | 2 | 0.4847657 | 13.19115 | 106393.773 | 99.35 | | ^3A1 | 3 | 0.5332820 | 14.51134 | 117041.871 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2729195 | 7.42652 | 59898.907 | 95.34 | | ^1B1 | 2 | 0.5231379 | 14.23531 | 114815.504 | 90.31 | | ^1B1 | 3 | 0.6704486 | 18.24384 | 147146.466 | 90.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1658478 | 4.51295 | 36399.384 | 99.53 | | ^3B1 | 2 | 0.5037721 | 13.70833 | 110565.185 | 99.26 | | ^3B1 | 3 | 0.6477502 | 17.62618 | 142164.743 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2729195 | 7.42652 | 59898.907 | 95.34 | | ^1B2 | 2 | 0.5231379 | 14.23531 | 114815.504 | 90.31 | | ^1B2 | 3 | 0.6704486 | 18.24384 | 147146.466 | 90.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1658478 | 4.51295 | 36399.384 | 99.53 | | ^3B2 | 2 | 0.5037721 | 13.70833 | 110565.185 | 99.26 | | ^3B2 | 3 | 0.6477502 | 17.62618 | 142164.743 | 98.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5059589 | 13.76784 | 111045.136 | 18.10 | | ^1A2 | 2 | 0.5734075 | 15.60321 | 125848.409 | 94.73 | | ^1A2 | 3 | 0.5896739 | 16.04584 | 129418.458 | 78.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4921231 | 13.39135 | 108008.544 | 34.20 | | ^3A2 | 2 | 0.5545531 | 15.09016 | 121710.341 | 98.44 | | ^3A2 | 3 | 0.5843427 | 15.90077 | 128248.387 | 94.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9158897132 2 ^1A1 -123.7930712680 3 ^1A1 -123.7430065353 1 ^3A1 -123.9508942355 2 ^3A1 -123.8142669586 3 ^3A1 -123.7657506542 1 ^1B1 -124.0261131586 2 ^1B1 -123.7758947307 3 ^1B1 -123.6285840274 1 ^3B1 -124.1331848656 2 ^3B1 -123.7952606097 3 ^3B1 -123.6512824266 1 ^1B2 -124.0261131586 2 ^1B2 -123.7758947307 3 ^1B2 -123.6285840274 1 ^3B2 -124.1331848656 2 ^3B2 -123.7952606097 3 ^3B2 -123.6512824266 1 ^1A2 -123.7930737926 2 ^1A2 -123.7256251169 3 ^1A2 -123.7093587755 1 ^3A2 -123.8069095240 2 ^3A2 -123.7444795395 3 ^3A2 -123.7146900106 Total SCF energy: -124.0392872853 Total RSTAR energy: -124.2990326635 Total CC3 energy: -124.3046930015 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3784962 | 10.29941 | 83070.318 | 94.95 | | ^1A1 | 2 | 0.4805531 | 13.07651 | 105469.210 | 17.89 | | ^1A1 | 3 | 0.5325784 | 14.49219 | 116887.437 | 18.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3435528 | 9.34855 | 75401.129 | 98.97 | | ^3A1 | 2 | 0.4845659 | 13.18571 | 106349.920 | 99.27 | | ^3A1 | 3 | 0.5354725 | 14.57095 | 117522.623 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2706955 | 7.36600 | 59410.787 | 94.91 | | ^1B1 | 2 | 0.5212167 | 14.18303 | 114393.839 | 89.27 | | ^1B1 | 3 | 0.6605647 | 17.97488 | 144977.193 | 31.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1652853 | 4.49764 | 36275.940 | 99.48 | | ^3B1 | 2 | 0.5017201 | 13.65250 | 110114.838 | 99.14 | | ^3B1 | 3 | 0.6449066 | 17.54880 | 141540.644 | 45.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2706955 | 7.36600 | 59410.787 | 94.91 | | ^1B2 | 2 | 0.5212167 | 14.18303 | 114393.839 | 89.27 | | ^1B2 | 3 | 0.6605647 | 17.97488 | 144977.193 | 31.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1652853 | 4.49764 | 36275.940 | 99.48 | | ^3B2 | 2 | 0.5017201 | 13.65250 | 110114.838 | 99.14 | | ^3B2 | 3 | 0.6449066 | 17.54880 | 141540.644 | 45.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4805550 | 13.07657 | 105469.641 | 11.55 | | ^1A2 | 2 | 0.5733980 | 15.60295 | 125846.321 | 92.95 | | ^1A2 | 3 | 0.5857403 | 15.93880 | 128555.128 | 84.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4640852 | 12.62840 | 101854.935 | 20.98 | | ^3A2 | 2 | 0.5558092 | 15.12434 | 121986.008 | 97.92 | | ^3A2 | 3 | 0.5810079 | 15.81003 | 127516.499 | 95.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9261967782 2 ^1A1 -123.8241399158 3 ^1A1 -123.7721146472 1 ^3A1 -123.9611401753 2 ^3A1 -123.8201271097 3 ^3A1 -123.7692205245 1 ^1B1 -124.0339975354 2 ^1B1 -123.7834763172 3 ^1B1 -123.6441282984 1 ^3B1 -124.1394076575 2 ^3B1 -123.8029728782 3 ^3B1 -123.6597863710 1 ^1B2 -124.0339975354 2 ^1B2 -123.7834763172 3 ^1B2 -123.6441282984 1 ^3B2 -124.1394076575 2 ^3B2 -123.8029728782 3 ^3B2 -123.6597863710 1 ^1A2 -123.8241379517 2 ^1A2 -123.7312949659 3 ^1A2 -123.7189527337 1 ^3A2 -123.8406077679 2 ^3A2 -123.7488838493 3 ^3A2 -123.7236850766 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 827.355 121.695 Date and time (Linux) : Wed Oct 9 15:39:54 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 48 seconds Total wall time used in DALTON: 2 minutes 2 seconds Date and time (Linux) : Wed Oct 9 15:39:54 2019 Host name : nazare066.cluster