************************************************************************ *************** 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 15:34:02 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.06395945 Isotope 1 5 : 0.00000000 0.00000000 -1.83604055 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 -1.8360405500 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.415059 0.000000 1.000000 0.000000 IC 16.415059 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30787.52 MHz ( 1.026961 cm-1) @ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383656 -7.697807 -1.672418 -0.798559 -0.418828 -0.213833 Huckel EWMO eigenvalues for symmetry : 2 -0.751617 -0.288283 Huckel EWMO eigenvalues for symmetry : 3 -0.751617 -0.288283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:34:02 2019 Host name : nazare022.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.970377668 1.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.994032 @ MULPOP B 0.50; F -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.055776250 4.78D-01 -8.54D-02 5 1 1 0 Virial theorem: -V/T = 2.009247 @ MULPOP B 0.32; F -0.32; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.067593946 1.53D-01 -1.18D-02 5 1 1 0 Virial theorem: -V/T = 2.001933 @ MULPOP B 0.38; F -0.38; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.069761179 4.70D-02 -2.17D-03 5 1 1 0 Virial theorem: -V/T = 2.003589 @ MULPOP B 0.37; F -0.37; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.070183404 1.66D-02 -4.22D-04 5 1 1 0 Virial theorem: -V/T = 2.003411 @ MULPOP B 0.37; F -0.37; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.070247849 2.48D-03 -6.44D-05 5 1 1 0 Virial theorem: -V/T = 2.003405 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 7 -124.070248958 2.69D-04 -1.11D-06 5 1 1 0 Virial theorem: -V/T = 2.003416 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 8 -124.070248971 3.39D-05 -1.26D-08 5 1 1 0 Virial theorem: -V/T = 2.003414 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 9 -124.070248971 5.49D-06 -1.09D-10 5 1 1 0 Virial theorem: -V/T = 2.003415 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 10 -124.070248971 5.33D-07 -1.51D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.070248970726 5.33D-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 -26.31110862 -7.77409442 -1.57327124 -0.73635452 -0.43715459 0.21226827 0.42446897 0.53459306 0.86841130 1.08097839 1.61256345 1.67485897 2.29110230 3.98672927 4.26176056 8.10885882 2 B1 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086 4.07506074 3 B2 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086 4.07506074 4 A2 0.86841130 3.98672927 E(LUMO) : 0.06286540 au (symmetry 2) - E(HOMO) : -0.43715459 au (symmetry 1) ------------------------------------------ gap : 0.50001999 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.070248970726 @ Nuclear repulsion: 15.517241379310 @ Electronic energy: -139.587490350037 @ Final gradient norm: 0.000000532612 Date and time (Linux) : Wed Oct 9 15:34:02 2019 Host name : nazare022.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0001 1.0000 -0.0089 -0.0089 -0.0056 0.0435 0.6051 2 B :s 0.0003 0.0018 0.1148 -0.5575 -0.8351 -0.1017 2.6479 3 B :s 0.0003 0.0019 -0.0422 0.2192 -0.0788 -0.4680 -3.5643 4 B :pz 0.0007 0.0053 0.0979 -0.2453 0.4663 -0.3858 -0.5164 5 B :pz 0.0001 -0.0030 -0.0377 0.1384 -0.0932 -0.8613 0.5156 6 B :dxx -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763 7 B :dyy -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763 8 B :dzz 0.0002 0.0002 0.0125 -0.0251 0.0267 0.0127 0.1953 9 F :s 1.0005 0.0003 -0.0056 0.0038 -0.0009 -0.0292 0.0019 10 F :s 0.0033 0.0013 0.9452 0.2049 0.0571 0.2024 0.0568 11 F :s -0.0019 -0.0030 0.0003 0.0557 0.0246 0.6059 0.0885 12 F :pz -0.0010 -0.0010 -0.0602 0.7923 -0.3381 -0.2642 0.0660 13 F :pz 0.0012 0.0022 0.0050 -0.0063 -0.0193 -0.1431 0.0213 14 F :dxx -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014 15 F :dyy -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014 16 F :dzz -0.0006 0.0001 0.0034 -0.0114 0.0020 -0.0122 0.0002 Orbital 8 9 10 11 12 13 14 1 B :s -0.2370 0.0000 0.1152 -0.1102 0.1892 -0.0676 0.0000 2 B :s -1.2164 -0.0000 0.7849 0.8332 2.2113 -0.2773 0.0000 3 B :s 1.3067 -0.0000 -0.0312 0.8415 -0.1302 -0.3800 -0.0000 4 B :pz -1.6060 0.0000 0.9252 -0.6530 -0.1302 -1.0145 0.0000 5 B :pz 1.6635 -0.0000 -0.2077 0.4922 -0.1688 -0.1094 0.0000 6 B :dxx -0.0900 -0.4997 -0.3887 -0.5671 -0.4746 0.0786 -0.0247 7 B :dyy -0.0900 0.4997 -0.3887 -0.5671 -0.4746 0.0786 0.0247 8 B :dzz 0.1043 0.0000 0.6845 -0.4772 -0.9088 -0.4366 -0.0000 9 F :s 0.0421 -0.0000 -0.0257 0.0906 -0.0703 -0.7196 0.0000 10 F :s 0.1865 -0.0000 -0.4036 0.4353 -0.2178 -2.8643 0.0000 11 F :s -0.4693 0.0000 -0.5240 -0.4521 0.7761 4.6674 -0.0000 12 F :pz -0.4811 -0.0000 -0.0989 0.9921 -0.8534 0.3151 0.0000 13 F :pz 0.0560 0.0000 0.9791 -1.5736 0.6570 -1.1433 -0.0000 14 F :dxx 0.0197 -0.0074 -0.0120 0.0289 -0.0253 -0.1141 0.5002 15 F :dyy 0.0197 0.0074 -0.0120 0.0289 -0.0253 -0.1141 -0.5002 16 F :dzz -0.0056 0.0000 0.0005 0.0142 0.0034 -0.2156 -0.0000 Orbital 15 1 B :s -0.1136 2 B :s -0.4883 3 B :s 0.3493 4 B :pz -0.7250 5 B :pz 0.2650 6 B :dxx 0.0273 7 B :dyy 0.0273 8 B :dzz -0.2853 9 F :s -0.1886 10 F :s -0.7659 11 F :s 1.2492 12 F :pz 0.1317 13 F :pz -0.5921 14 F :dxx -0.2949 15 F :dyy -0.2949 16 F :dzz 0.5941 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031 2 B :px 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128 3 B :dxz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138 4 F :px -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800 5 F :px -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799 6 F :dxz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031 2 B :py 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128 3 B :dyz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138 4 F :py -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800 5 F :py -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799 6 F :dyz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9994 -0.0494 2 F :dxy -0.0148 1.0005 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 15:34:02 2019 Host name : nazare022.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3356254670634513 Iter. 1: Coupled cluster CC2 energy : -124.3350266088657747 Iter. 2: Coupled cluster CC2 energy : -124.3409214771983073 Iter. 3: Coupled cluster CC2 energy : -124.3442377589287702 Iter. 4: Coupled cluster CC2 energy : -124.3445982333065842 Iter. 5: Coupled cluster CC2 energy : -124.3445935474554318 Iter. 6: Coupled cluster CC2 energy : -124.3446031100415468 Iter. 7: Coupled cluster CC2 energy : -124.3446122267554159 Iter. 8: Coupled cluster CC2 energy : -124.3446097370810577 Iter. 9: Coupled cluster CC2 energy : -124.3446094769093833 Iter. 10: Coupled cluster CC2 energy : -124.3446097711348699 Iter. 11: Coupled cluster CC2 energy : -124.3446097524981582 Iter. 12: Coupled cluster CC2 energy : -124.3446098037415908 Iter. 13: Coupled cluster CC2 energy : -124.3446098065251704 CC2 energy converged to within 0.10D-07 is -124.344609806525 Final 2-norm of the CC vector function: 1.69758100D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0702489707 Total MP2 energy: -124.3356254671 Total CC2 energy: -124.3446098065 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020717318 8.2197899539 2 0.3136162205 8.5339314713 3 0.4015872906 10.9277460593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.042538074689858 @@ 1 2 -124.030993585996271 @@ 1 3 -123.943022515888657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0794 % Double Excitation Contribution : 6.9206 % ||T1||/||T2|| : 3.6674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.671788 | | 3 3 | 1 1 | 61 | | -0.671788 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.056780 | | 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.056780 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104242 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.104242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192955 Printed all double excitations greater than 0.052614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9864 % Double Excitation Contribution : 9.0136 % ||T1||/||T2|| : 3.1772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.295675 | | 2 2 | 1 1 | 56 | | 0.623408 | | 3 3 | 1 1 | 61 | | 0.623408 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.099108 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.165901 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.099108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7427 % Double Excitation Contribution : 4.2573 % ||T1||/||T2|| : 4.7423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.894843 | | 2 2 | 1 1 | 56 | | -0.256577 | | 3 3 | 1 1 | 61 | | -0.256577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.059328 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.045499 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.053202 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.053202 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.045061 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.075439 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.045061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041266 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2869295429 7.8077500334 2 0.2966965940 8.0735250127 3 0.3048793207 8.2961883338 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.057680263612141 @@ 1 2 -124.047913212539044 @@ 1 3 -124.039730485803261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5161 % Double Excitation Contribution (+/-): 1.3638 % / 1.1200 % ||T1||/||T2|| : 6.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.679930 | | 3 3 | 1 1 | 61 | | 0.679930 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2558 % Double Excitation Contribution (+/-): 0.7710 % / 1.9732 % ||T1||/||T2|| : 5.9532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.686221 | | 3 3 | 1 1 | 61 | | -0.686221 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.088222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3195 % Double Excitation Contribution (+/-): 0.2121 % / 0.4684 % ||T1||/||T2|| : 12.0809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.930147 | | 1 1 | 3 5 | 47 | | 0.292743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017773 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.018537 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.018537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016499 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229345532 6.0663577818 2 0.4314122302 11.7393239483 3 0.4599460796 12.5157694885 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.121675253287606 @@ 2 2 -123.913197576345766 @@ 2 3 -123.884663726900882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6129 % Double Excitation Contribution : 3.3871 % ||T1||/||T2|| : 5.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.945928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.041771 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062066 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053522 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047371 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045330 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.041969 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.042735 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8857 % Double Excitation Contribution : 7.1143 % ||T1||/||T2|| : 3.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.286570 | | 2 1 | 1 4 | 16 | | 0.885155 | | 2 1 | 1 5 | 21 | | 0.196188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062698 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090704 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.086470 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082282 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.060493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192754 Printed all double excitations greater than 0.053345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4260 % Double Excitation Contribution : 6.5740 % ||T1||/||T2|| : 3.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.910153 | | 2 1 | 1 4 | 16 | | 0.235003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.122020 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.100183 | | 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.062574 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.066745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.193314 Printed all double excitations greater than 0.051280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1127484047 3.0680401590 2 0.3876956527 10.5497353629 3 0.4350826948 11.8392023702 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.231861401839311 @@ 2 2 -123.956914153798380 @@ 2 3 -123.909527111766238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6406 % Double Excitation Contribution (+/-): 0.0847 % / 0.2747 % ||T1||/||T2|| : 16.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964283 | | 2 1 | 2 5 | 22 | | -0.245868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012191 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.012145 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.012187 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.015216 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.011990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5894 % Double Excitation Contribution (+/-): 0.6935 % / 1.7171 % ||T1||/||T2|| : 6.3627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.948690 | | 2 1 | 2 4 | 17 | | -0.202062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031584 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.050459 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046725 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9704 % Double Excitation Contribution (+/-): 0.5468 % / 1.4828 % ||T1||/||T2|| : 6.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.953217 | | 1 2 | 3 1 | 28 | | 0.208323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.057105 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.043968 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.050813 | | 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.031838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028493 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229345532 6.0663577818 2 0.4314122302 11.7393239483 3 0.4599460796 12.5157694885 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.121675253287606 @@ 3 2 -123.913197576345766 @@ 3 3 -123.884663726900882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6129 % Double Excitation Contribution : 3.3871 % ||T1||/||T2|| : 5.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.945928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.041771 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053522 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062066 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047371 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045330 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.041969 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.042735 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8857 % Double Excitation Contribution : 7.1143 % ||T1||/||T2|| : 3.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.286570 | | 3 1 | 1 4 | 16 | | 0.885155 | | 3 1 | 1 5 | 21 | | 0.196188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062698 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.086470 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090704 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060493 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.082282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192754 Printed all double excitations greater than 0.053345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4260 % Double Excitation Contribution : 6.5740 % ||T1||/||T2|| : 3.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.910153 | | 3 1 | 1 4 | 16 | | 0.235003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.062574 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.066745 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.100183 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.122020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.193314 Printed all double excitations greater than 0.051280 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1127484047 3.0680401590 2 0.3876956527 10.5497353629 3 0.4350826948 11.8392023702 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.231861401839311 @@ 3 2 -123.956914153798380 @@ 3 3 -123.909527111766252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6406 % Double Excitation Contribution (+/-): 0.0847 % / 0.2747 % ||T1||/||T2|| : 16.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964283 | | 3 1 | 2 5 | 22 | | -0.245868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012191 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.015216 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.012145 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014141 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.012187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.011990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5894 % Double Excitation Contribution (+/-): 0.6935 % / 1.7171 % ||T1||/||T2|| : 6.3627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.948690 | | 3 1 | 2 4 | 17 | | -0.202062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031584 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049911 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.050459 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9704 % Double Excitation Contribution (+/-): 0.5468 % / 1.4828 % ||T1||/||T2|| : 6.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.953217 | | 1 3 | 3 1 | 30 | | 0.208323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.031838 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.050813 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.057105 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.043968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028493 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020705933 8.2197589717 2 0.3034867794 8.2582953571 3 0.6939696730 18.8838754018 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.042539213266053 @@ 4 2 -124.041123027116640 @@ 4 3 -123.650640133533926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0207 % Double Excitation Contribution : 8.9793 % ||T1||/||T2|| : 3.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664318 | | 3 2 | 1 1 | 11 | | 0.664318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.107138 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.099039 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.099039 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.107138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190810 Printed all double excitations greater than 0.059931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7566 % Double Excitation Contribution : 8.2434 % ||T1||/||T2|| : 3.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.666926 | | 3 2 | 1 1 | 11 | | -0.666926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.095013 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.095013 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.095013 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.095013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4010 % Double Excitation Contribution : 9.5990 % ||T1||/||T2|| : 3.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.661356 | | 3 2 | 2 1 | 12 | | 0.661356 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.062077 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.105858 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.097949 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.062077 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.097949 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.105858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061965 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2966931766 8.0734320217 2 0.3023541234 8.2274742197 3 0.6955079362 18.9257336732 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.047916629895411 @@ 4 2 -124.042255683111421 @@ 4 3 -123.649101870317807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2557 % Double Excitation Contribution (+/-): 0.7710 % / 1.9733 % ||T1||/||T2|| : 5.9530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.686217 | | 3 2 | 1 1 | 11 | | 0.686217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046208 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042019 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042019 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9999 % Double Excitation Contribution (+/-): 0.7922 % / 2.2079 % ||T1||/||T2|| : 5.6861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.685817 | | 3 2 | 1 1 | 11 | | 0.685817 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052982 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044596 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044596 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.052982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4632 % Double Excitation Contribution (+/-): 1.0896 % / 2.4472 % ||T1||/||T2|| : 5.2225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.683584 | | 3 2 | 2 1 | 12 | | 0.683584 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.040280 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.053470 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.049379 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.040280 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.049379 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.053470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037613 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3446098065251704 Iter. 1: Coupled cluster CCSD energy : -124.3401203971141058 Iter. 2: Coupled cluster CCSD energy : -124.3482916291732039 Iter. 3: Coupled cluster CCSD energy : -124.3522573242209859 Iter. 4: Coupled cluster CCSD energy : -124.3518626811605259 Iter. 5: Coupled cluster CCSD energy : -124.3518642687534026 Iter. 6: Coupled cluster CCSD energy : -124.3517702094929973 Iter. 7: Coupled cluster CCSD energy : -124.3517515018896091 Iter. 8: Coupled cluster CCSD energy : -124.3517497867608057 Iter. 9: Coupled cluster CCSD energy : -124.3517510217178028 Iter. 10: Coupled cluster CCSD energy : -124.3517505640819110 Iter. 11: Coupled cluster CCSD energy : -124.3517508389116557 Iter. 12: Coupled cluster CCSD energy : -124.3517507884433115 Iter. 13: Coupled cluster CCSD energy : -124.3517507695856068 Iter. 14: Coupled cluster CCSD energy : -124.3517507503919148 Iter. 15: Coupled cluster CCSD energy : -124.3517507465434022 CCSD energy converged to within 0.10D-07 is -124.351750746543 Final 2-norm of the CC vector function: 4.62720022D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3446098065 Total CCSD energy: -124.3517507465 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3184462692 8.6653637813 2 0.3498207373 9.5191064881 3 0.4125499712 11.2260557725 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.033304477349219 @@ 1 2 -124.001930009212870 @@ 1 3 -123.939200775329653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9569 % Double Excitation Contribution : 8.0431 % ||T1||/||T2|| : 3.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.667549 | | 3 3 | 1 1 | 61 | | -0.667549 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067750 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.067750 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072888 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072888 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.075122 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.075122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191788 Printed all double excitations greater than 0.056721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6014 % Double Excitation Contribution : 6.3986 % ||T1||/||T2|| : 3.8247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.511270 | | 2 2 | 1 1 | 56 | | 0.556504 | | 3 3 | 1 1 | 61 | | 0.556504 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.062988 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.062988 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.058646 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.087420 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.193496 Printed all double excitations greater than 0.050591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0062 % Double Excitation Contribution : 11.9938 % ||T1||/||T2|| : 2.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.727069 | | 2 2 | 1 1 | 56 | | -0.393819 | | 3 3 | 1 1 | 61 | | -0.393819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.074296 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.157180 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.095860 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.157180 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.095860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.187623 Printed all double excitations greater than 0.069264 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3011049595 8.1934827407 2 0.3114699423 8.4755282702 3 0.3129252273 8.5151285887 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.050645787036515 @@ 1 2 -124.040280804227507 @@ 1 3 -124.038825519257500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7417 % Double Excitation Contribution (+/-): 0.9742 % / 1.2841 % ||T1||/||T2|| : 6.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.685483 | | 3 3 | 1 1 | 61 | | 0.685483 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.037848 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034936 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.037848 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034936 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9741 % Double Excitation Contribution (+/-): 0.1646 % / 0.8613 % ||T1||/||T2|| : 9.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.937424 | | 1 1 | 3 5 | 47 | | 0.299541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024111 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020720 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6018 % Double Excitation Contribution (+/-): 0.6671 % / 1.7311 % ||T1||/||T2|| : 6.3795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.687233 | | 3 3 | 1 1 | 61 | | -0.687233 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.037204 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.036079 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.037204 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.036079 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.058101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.030972 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247727275 6.1163770467 2 0.4351436950 11.8408622712 3 0.4619117173 12.5692572115 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.126978019087318 @@ 2 2 -123.916607051542996 @@ 2 3 -123.889839029209440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4326 % Double Excitation Contribution : 5.5674 % ||T1||/||T2|| : 4.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.936458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048334 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103281 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063101 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064590 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.054841 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.057107 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1129 % Double Excitation Contribution : 11.8871 % ||T1||/||T2|| : 2.7226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.359847 | | 2 1 | 1 4 | 16 | | 0.838530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.145104 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.079268 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.085294 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.149322 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.076303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.187737 Printed all double excitations greater than 0.068955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9659 % Double Excitation Contribution : 8.0341 % ||T1||/||T2|| : 3.3833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.872278 | | 1 2 | 3 1 | 28 | | 0.211019 | | 2 1 | 1 4 | 16 | | 0.304340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.092053 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.067874 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.111360 | | 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.067524 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.070322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.191798 Printed all double excitations greater than 0.056689 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215590367 3.3077896512 2 0.3940803435 10.7234716364 3 0.4349491419 11.8355682115 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.230191709867256 @@ 2 2 -123.957670403051154 @@ 2 3 -123.916801604662496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4349 % Double Excitation Contribution (+/-): 0.0781 % / 0.4870 % ||T1||/||T2|| : 13.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963224 | | 2 1 | 2 5 | 22 | | -0.246538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024597 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019741 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1980 % Double Excitation Contribution (+/-): 0.5178 % / 2.2842 % ||T1||/||T2|| : 5.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.940966 | | 2 1 | 2 4 | 17 | | -0.202790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037976 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.047776 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.054766 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.042249 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.040347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7743 % Double Excitation Contribution (+/-): 0.3302 % / 1.8955 % ||T1||/||T2|| : 6.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.939847 | | 1 2 | 3 1 | 28 | | 0.239727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046034 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037822 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.046877 | | 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.033387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029838 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247727275 6.1163770467 2 0.4351436950 11.8408622712 3 0.4619117173 12.5692572115 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.126978019087318 @@ 3 2 -123.916607051542996 @@ 3 3 -123.889839029209426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4326 % Double Excitation Contribution : 5.5674 % ||T1||/||T2|| : 4.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.936458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048334 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103281 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063101 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064590 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.054841 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.057107 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1129 % Double Excitation Contribution : 11.8871 % ||T1||/||T2|| : 2.7226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.359847 | | 3 1 | 1 4 | 16 | | 0.838530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.145104 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.079268 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.076303 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.085294 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.149322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.187737 Printed all double excitations greater than 0.068955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9659 % Double Excitation Contribution : 8.0341 % ||T1||/||T2|| : 3.3833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.872278 | | 1 3 | 3 1 | 30 | | 0.211019 | | 3 1 | 1 4 | 16 | | 0.304340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.111360 | | 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.067524 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.067874 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.092053 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.070322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.191798 Printed all double excitations greater than 0.056689 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215590367 3.3077896512 2 0.3940803435 10.7234716364 3 0.4349491419 11.8355682115 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.230191709867256 @@ 3 2 -123.957670403051154 @@ 3 3 -123.916801604662496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4349 % Double Excitation Contribution (+/-): 0.0781 % / 0.4870 % ||T1||/||T2|| : 13.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963224 | | 3 1 | 2 5 | 22 | | -0.246538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024597 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019741 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1980 % Double Excitation Contribution (+/-): 0.5178 % / 2.2842 % ||T1||/||T2|| : 5.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.940966 | | 3 1 | 2 4 | 17 | | -0.202790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037976 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.047776 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040347 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.054766 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.042249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7743 % Double Excitation Contribution (+/-): 0.3302 % / 1.8955 % ||T1||/||T2|| : 6.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.939847 | | 1 3 | 3 1 | 30 | | 0.239727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.046877 | | 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.033387 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037822 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029838 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3184429839 8.6652743828 2 0.3222452139 8.7687383245 3 0.4309723057 11.7273529932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.033307762681545 @@ 4 2 -124.029505532670541 @@ 4 3 -123.920778440880866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9518 % Double Excitation Contribution : 10.0482 % ||T1||/||T2|| : 2.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660232 | | 3 2 | 1 1 | 11 | | 0.660232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.148606 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075788 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.067023 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068390 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068390 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.067023 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.189686 Printed all double excitations greater than 0.063398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0456 % Double Excitation Contribution : 6.9544 % ||T1||/||T2|| : 3.6578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.671673 | | 3 2 | 1 1 | 11 | | -0.671673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.065809 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068773 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.065809 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065809 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068773 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.065809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192920 Printed all double excitations greater than 0.052743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4392 % Double Excitation Contribution : 93.5608 % ||T1||/||T2|| : 0.2623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.120514 | | 3 2 | 1 1 | 11 | | 0.120514 | | 4 1 | 1 5 | 9 | | 0.185672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906219 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.214114 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.214114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.050751 Printed all double excitations greater than 0.193454 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3129273775 8.5151870979 2 0.3164931891 8.6122177688 3 0.4016340304 10.9290179117 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.038823369083886 @@ 4 2 -124.035257557430725 @@ 4 3 -123.950116716190394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6019 % Double Excitation Contribution (+/-): 0.6669 % / 1.7312 % ||T1||/||T2|| : 6.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.687234 | | 3 2 | 1 1 | 11 | | 0.687234 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031904 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.037198 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.036082 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.037198 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.036082 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.030971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3114 % Double Excitation Contribution (+/-): 0.6986 % / 2.9900 % ||T1||/||T2|| : 5.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.683324 | | 3 2 | 1 1 | 11 | | 0.683324 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.095321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7108 % Double Excitation Contribution (+/-): 2.3897 % / 79.8995 % ||T1||/||T2|| : 0.4639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.293269 | | 3 2 | 1 1 | 11 | | 0.293269 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.832133 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.210012 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.210012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.084168 Printed all double excitations greater than 0.181427 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3517507465434022 Iter. 1: Coupled cluster CC3 energy : -124.3611055386754600 Iter. 2: Coupled cluster CC3 energy : -124.3603232237784226 Iter. 3: Coupled cluster CC3 energy : -124.3611631199732699 Iter. 4: Coupled cluster CC3 energy : -124.3613948393553699 Iter. 5: Coupled cluster CC3 energy : -124.3614072077884458 Iter. 6: Coupled cluster CC3 energy : -124.3613926495732329 Iter. 7: Coupled cluster CC3 energy : -124.3613935124972301 Iter. 8: Coupled cluster CC3 energy : -124.3613932073460688 Iter. 9: Coupled cluster CC3 energy : -124.3613932357811791 Iter. 10: Coupled cluster CC3 energy : -124.3613932235730601 Iter. 11: Coupled cluster CC3 energy : -124.3613931948621598 Iter. 12: Coupled cluster CC3 energy : -124.3613931902036001 CC3 energy converged to within 0.10D-07 is -124.361393190204 Final 2-norm of the CC vector function: 1.30394152D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3517507465 Total CC3 energy: -124.3613931902 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.412550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088300806 8.4036939792 2 0.3308696600 9.0034214413 3 0.3942369081 10.7277319772 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.052563109588789 @@ 1 2 -124.030523530215930 @@ 1 3 -123.967156282063030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9402 % Double Excitation Contribution : 13.0598 % ||T1||/||T2|| : 2.5801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.647414 | | 3 3 | 1 1 | 61 | | -0.647414 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.097890 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.097890 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.117598 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.117598 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.092456 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.092456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.186483 Printed all double excitations greater than 0.072277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9218 % Double Excitation Contribution : 13.0782 % ||T1||/||T2|| : 2.5780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.493330 | | 2 2 | 1 1 | 56 | | 0.534174 | | 3 3 | 1 1 | 61 | | 0.534174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.095256 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.095256 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105027 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.185451 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.105027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.186464 Printed all double excitations greater than 0.072328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8466 % Double Excitation Contribution : 89.1534 % ||T1||/||T2|| : 0.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.210250 | | 2 2 | 1 1 | 56 | | 0.175537 | | 3 3 | 1 1 | 61 | | -0.175537 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.592848 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.267046 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.592848 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.267046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.065868 Printed all double excitations greater than 0.188842 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= 0.394237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308984 8.407894 2 0.331170 9.011601 3 0.394556 10.736404 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= 0.394556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308984 8.407880 2 0.331167 9.011518 3 0.394550 10.736255 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.966843060676808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0076 % Double Excitation Contribution : 12.9924 % ||T1||/||T2|| : 2.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.647681 | | 3 3 | 1 1 | 61 | | -0.647681 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.097582 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.097582 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.117009 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.117009 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.092208 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.092208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.186556 Printed all double excitations greater than 0.072090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0398 % Double Excitation Contribution : 12.9602 % ||T1||/||T2|| : 2.5915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.493244 | | 2 2 | 1 1 | 56 | | 0.534772 | | 3 3 | 1 1 | 61 | | 0.534772 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.094874 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.094874 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104361 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.183856 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.186590 Printed all double excitations greater than 0.072001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8537 % Double Excitation Contribution : 89.1463 % ||T1||/||T2|| : 0.3489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.210530 | | 2 2 | 1 1 | 56 | | 0.175487 | | 3 3 | 1 1 | 61 | | -0.175487 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.592945 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.267182 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.592945 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.267182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.065890 Printed all double excitations greater than 0.188835 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= 0.331167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309496 8.421809 2 0.332136 9.037868 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= 0.332136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309495 8.421783 2 0.332120 9.037449 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.029273042865540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2312 % Double Excitation Contribution : 12.7688 % ||T1||/||T2|| : 2.6137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.648572 | | 3 3 | 1 1 | 61 | | -0.648572 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.096415 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.096415 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115131 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.115131 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.091402 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.091402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.186795 Printed all double excitations greater than 0.071467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4232 % Double Excitation Contribution : 12.5768 % ||T1||/||T2|| : 2.6365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.493688 | | 2 2 | 1 1 | 56 | | 0.536376 | | 3 3 | 1 1 | 61 | | 0.536376 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.093556 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.093556 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.102161 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.178764 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.102161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.187001 Printed all double excitations greater than 0.070928 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309659 8.426255 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309659 8.426251 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.051734140929497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2978 % Double Excitation Contribution : 12.7022 % ||T1||/||T2|| : 2.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.648839 | | 3 3 | 1 1 | 61 | | -0.648839 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.096083 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.096083 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.114504 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.114504 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.091263 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.091263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.186867 Printed all double excitations greater than 0.071280 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.312925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2976173853 8.0985810194 2 0.3052324116 8.3057964261 3 0.3072546565 8.3608245078 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.063775804886305 @@ 1 2 -124.056160778575446 @@ 1 3 -124.054138533721513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9628 % Double Excitation Contribution (+/-): 2.1480 % / 1.8892 % ||T1||/||T2|| : 4.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676816 | | 3 3 | 1 1 | 61 | | 0.676816 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052470 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047843 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052470 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047843 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.092349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4988 % Double Excitation Contribution (+/-): 0.2527 % / 1.2485 % ||T1||/||T2|| : 8.1002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.937802 | | 1 1 | 3 5 | 47 | | 0.290551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024902 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031818 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031818 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027934 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6286 % Double Excitation Contribution (+/-): 1.1308 % / 3.2406 % ||T1||/||T2|| : 4.6772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678856 | | 3 3 | 1 1 | 61 | | -0.678856 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.050726 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.051301 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.050726 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.051301 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.103692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041816 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= 0.307255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297644 8.099310 2 0.305251 8.306313 3 0.307289 8.361747 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.054104643579748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9693 % Double Excitation Contribution (+/-): 2.1432 % / 1.8875 % ||T1||/||T2|| : 4.8795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676852 | | 3 3 | 1 1 | 61 | | 0.676852 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052432 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047821 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052432 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047821 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.092190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4988 % Double Excitation Contribution (+/-): 0.2526 % / 1.2486 % ||T1||/||T2|| : 8.1002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.937794 | | 1 1 | 3 5 | 47 | | 0.290548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024901 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031818 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031818 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027934 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6359 % Double Excitation Contribution (+/-): 1.1292 % / 3.2349 % ||T1||/||T2|| : 4.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678883 | | 3 3 | 1 1 | 61 | | -0.678883 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.050691 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.051270 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.050691 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.051270 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.103525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041781 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= 0.305251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297641 8.099211 2 0.305258 8.306495 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.056135115732332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9724 % Double Excitation Contribution (+/-): 2.1406 % / 1.8871 % ||T1||/||T2|| : 4.8814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676870 | | 3 3 | 1 1 | 61 | | 0.676870 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052409 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047805 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052409 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047805 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.092092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4990 % Double Excitation Contribution (+/-): 0.2526 % / 1.2484 % ||T1||/||T2|| : 8.1007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.937808 | | 1 1 | 3 5 | 47 | | 0.290552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024902 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031810 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031810 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027932 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024503 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297666 8.099917 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.063726697282476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9824 % Double Excitation Contribution (+/-): 2.1331 % / 1.8845 % ||T1||/||T2|| : 4.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.676911 | | 3 3 | 1 1 | 61 | | 0.676911 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.052350 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047750 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.052350 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.047750 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.091831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040088 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.461912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2226598941 6.0588839275 2 0.4154960194 11.3062218205 3 0.4555701118 12.3966933480 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.138733296067457 @@ 2 2 -123.945897170844134 @@ 2 3 -123.905823078359944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3520 % Double Excitation Contribution : 6.6480 % ||T1||/||T2|| : 3.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.933699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069977 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059092 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108970 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065379 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065582 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056429 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.063762 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6113 % Double Excitation Contribution : 28.3887 % ||T1||/||T2|| : 1.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.223660 | | 2 1 | 1 4 | 16 | | 0.789942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149058 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.124342 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.325410 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.191141 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.153430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.169247 Printed all double excitations greater than 0.106562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4728 % Double Excitation Contribution : 19.5272 % ||T1||/||T2|| : 2.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.835962 | | 1 2 | 3 1 | 28 | | 0.221355 | | 2 1 | 1 4 | 16 | | 0.204202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.134020 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.112356 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.104523 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.157781 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.233907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.179413 Printed all double excitations greater than 0.088379 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= 0.455570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222681 6.059448 2 0.415608 11.309276 3 0.455620 12.398055 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.905773039136491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3560 % Double Excitation Contribution : 6.6440 % ||T1||/||T2|| : 3.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.933713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069890 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059005 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108972 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065388 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065576 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056424 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.063736 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193242 Printed all double excitations greater than 0.051552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7027 % Double Excitation Contribution : 28.2973 % ||T1||/||T2|| : 1.5918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.224241 | | 2 1 | 1 4 | 16 | | 0.790317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149132 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.124222 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.324673 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.190511 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.153067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.169355 Printed all double excitations greater than 0.106390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5565 % Double Excitation Contribution : 19.4435 % ||T1||/||T2|| : 2.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.836283 | | 1 2 | 3 1 | 28 | | 0.221380 | | 2 1 | 1 4 | 16 | | 0.204811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.133867 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.112159 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.104082 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.157590 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.232929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.179507 Printed all double excitations greater than 0.088190 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= 0.415608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222807 6.062891 2 0.416284 11.327661 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= 0.416284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222805 6.062838 2 0.416273 11.327362 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.945120284259460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3827 % Double Excitation Contribution : 6.6173 % ||T1||/||T2|| : 3.7566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.933807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069316 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.058392 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108928 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065393 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065563 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056398 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.063565 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2626 % Double Excitation Contribution : 27.7374 % ||T1||/||T2|| : 1.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.227720 | | 2 1 | 1 4 | 16 | | 0.792628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150264 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.123642 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.319861 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.186653 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.150502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.170015 Printed all double excitations greater than 0.105333 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223354 6.077760 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223352 6.077725 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 -124.138040885177986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4951 % Double Excitation Contribution : 6.5049 % ||T1||/||T2|| : 3.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.934195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066949 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055910 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108696 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065358 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065494 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056279 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.062857 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.434949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1220760563 3.3218584717 2 0.3804785986 10.3533493312 3 0.4204920184 11.4421698695 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.239317133871779 @@ 2 2 -123.980914591565011 @@ 2 3 -123.940901171819831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2489 % Double Excitation Contribution (+/-): 0.1117 % / 0.6394 % ||T1||/||T2|| : 11.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964009 | | 2 1 | 2 5 | 22 | | -0.239452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018820 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028204 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020637 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020951 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9121 % Double Excitation Contribution (+/-): 2.7794 % / 8.3084 % ||T1||/||T2|| : 2.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.908415 | | 2 1 | 2 4 | 17 | | -0.197970 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.074418 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.138025 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.160521 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.151738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.188586 Printed all double excitations greater than 0.066597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4634 % Double Excitation Contribution (+/-): 11.8453 % / 30.6913 % ||T1||/||T2|| : 1.1623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.561465 | | 1 2 | 3 1 | 28 | | 0.168234 | | 2 1 | 1 4 | 16 | | 0.447434 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.143593 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.313104 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.252434 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.390850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.151609 Printed all double excitations greater than 0.130440 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= 0.420492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122100 3.322511 2 0.380757 10.360935 3 0.421071 11.457924 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= 0.421071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122100 3.322497 2 0.380754 10.360852 3 0.421056 11.457508 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.940337524153037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1114 % / 0.6383 % ||T1||/||T2|| : 11.5058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964005 | | 2 1 | 2 5 | 22 | | -0.239495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018765 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028202 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020634 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020949 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1605 % Double Excitation Contribution (+/-): 2.7013 % / 8.1382 % ||T1||/||T2|| : 2.8680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.909679 | | 2 1 | 2 4 | 17 | | -0.198254 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.074317 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.135439 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.158098 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.149144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188850 Printed all double excitations greater than 0.065847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9452 % Double Excitation Contribution (+/-): 11.6846 % / 30.3702 % ||T1||/||T2|| : 1.1738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.577272 | | 1 2 | 3 1 | 28 | | 0.172281 | | 2 1 | 1 4 | 16 | | 0.432092 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.143778 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.311057 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.251187 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.388577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.152243 Printed all double excitations greater than 0.129699 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= 0.380754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122164 3.324263 2 0.381450 10.379787 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= 0.381450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122164 3.324250 2 0.381450 10.379795 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 -123.979942743575904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2543 % Double Excitation Contribution (+/-): 0.1106 % / 0.6351 % ||T1||/||T2|| : 11.5367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963986 | | 2 1 | 2 5 | 22 | | -0.239654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018612 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028177 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020624 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020938 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8057 % Double Excitation Contribution (+/-): 2.4986 % / 7.6957 % ||T1||/||T2|| : 2.9681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.912895 | | 2 1 | 2 4 | 17 | | -0.199057 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.074170 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.128511 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.151411 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.142171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189532 Printed all double excitations greater than 0.063857 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122529 3.334175 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122528 3.334170 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 -124.238864701469254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2768 % Double Excitation Contribution (+/-): 0.1063 % / 0.6169 % ||T1||/||T2|| : 11.7162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963897 | | 2 1 | 2 5 | 22 | | -0.240461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.017799 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027974 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020567 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020852 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017009 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.461912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2226598941 6.0588839275 2 0.4154960194 11.3062218205 3 0.4555701118 12.3966933480 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.138733296067457 @@ 3 2 -123.945897170844134 @@ 3 3 -123.905823078359944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3520 % Double Excitation Contribution : 6.6480 % ||T1||/||T2|| : 3.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.933699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059092 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069977 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108970 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065379 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065582 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056429 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.063762 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6113 % Double Excitation Contribution : 28.3887 % ||T1||/||T2|| : 1.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.223660 | | 3 1 | 1 4 | 16 | | 0.789942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149058 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.191141 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.124342 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.325410 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.153430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.169247 Printed all double excitations greater than 0.106562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4728 % Double Excitation Contribution : 19.5272 % ||T1||/||T2|| : 2.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.835962 | | 1 3 | 3 1 | 30 | | 0.221355 | | 3 1 | 1 4 | 16 | | 0.204202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.157781 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.112356 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.104523 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.134020 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.233907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.179413 Printed all double excitations greater than 0.088379 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= 0.455570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222681 6.059448 2 0.415608 11.309276 3 0.455620 12.398055 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.905773039136491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3560 % Double Excitation Contribution : 6.6440 % ||T1||/||T2|| : 3.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.933713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059005 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069890 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108972 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065388 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065576 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056424 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.063736 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193242 Printed all double excitations greater than 0.051552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7027 % Double Excitation Contribution : 28.2973 % ||T1||/||T2|| : 1.5918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.224241 | | 3 1 | 1 4 | 16 | | 0.790317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.149132 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.190511 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.124222 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.324673 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.153067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.169355 Printed all double excitations greater than 0.106390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5565 % Double Excitation Contribution : 19.4435 % ||T1||/||T2|| : 2.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.836283 | | 1 3 | 3 1 | 30 | | 0.221380 | | 3 1 | 1 4 | 16 | | 0.204811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.157590 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.112159 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.104082 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.133867 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.232929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.179507 Printed all double excitations greater than 0.088190 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= 0.415608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222807 6.062891 2 0.416284 11.327661 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= 0.416284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222805 6.062838 2 0.416273 11.327362 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.945120284259445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3827 % Double Excitation Contribution : 6.6173 % ||T1||/||T2|| : 3.7566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.933807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.058392 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069316 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108928 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065393 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065563 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056398 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.063565 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2626 % Double Excitation Contribution : 27.7374 % ||T1||/||T2|| : 1.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.227720 | | 3 1 | 1 4 | 16 | | 0.792628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150264 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.186653 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.123642 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.319861 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.150502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.170015 Printed all double excitations greater than 0.105333 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223354 6.077760 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223352 6.077725 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 -124.138040885177986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4951 % Double Excitation Contribution : 6.5049 % ||T1||/||T2|| : 3.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.934195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055910 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066949 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108696 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.065358 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065494 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056279 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.062857 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051009 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.434949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1220760563 3.3218584717 2 0.3804785986 10.3533493312 3 0.4204920184 11.4421698695 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.239317133871779 @@ 3 2 -123.980914591565011 @@ 3 3 -123.940901171819831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2489 % Double Excitation Contribution (+/-): 0.1117 % / 0.6394 % ||T1||/||T2|| : 11.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964009 | | 3 1 | 2 5 | 22 | | -0.239452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018820 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028204 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020637 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020951 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9121 % Double Excitation Contribution (+/-): 2.7794 % / 8.3084 % ||T1||/||T2|| : 2.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.908415 | | 3 1 | 2 4 | 17 | | -0.197970 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.160521 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.074418 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.138025 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.151738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.188586 Printed all double excitations greater than 0.066597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4634 % Double Excitation Contribution (+/-): 11.8453 % / 30.6913 % ||T1||/||T2|| : 1.1623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.561465 | | 1 3 | 3 1 | 30 | | 0.168234 | | 3 1 | 1 4 | 16 | | 0.447434 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.252434 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.143593 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.313104 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.390850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.151609 Printed all double excitations greater than 0.130440 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= 0.420492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122100 3.322511 2 0.380757 10.360935 3 0.421071 11.457924 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= 0.421071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122100 3.322497 2 0.380754 10.360852 3 0.421056 11.457508 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.940337524153037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1114 % / 0.6383 % ||T1||/||T2|| : 11.5058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964005 | | 3 1 | 2 5 | 22 | | -0.239495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018765 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028202 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020634 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020949 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1605 % Double Excitation Contribution (+/-): 2.7013 % / 8.1382 % ||T1||/||T2|| : 2.8680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.909679 | | 3 1 | 2 4 | 17 | | -0.198254 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.158098 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.074317 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.135439 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.149144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188850 Printed all double excitations greater than 0.065847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9452 % Double Excitation Contribution (+/-): 11.6846 % / 30.3702 % ||T1||/||T2|| : 1.1738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.577272 | | 1 3 | 3 1 | 30 | | 0.172281 | | 3 1 | 1 4 | 16 | | 0.432092 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.251187 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.143778 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.311057 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.388577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.152243 Printed all double excitations greater than 0.129699 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= 0.380754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122164 3.324263 2 0.381450 10.379787 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= 0.381450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122164 3.324250 2 0.381450 10.379795 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 -123.979942743575904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2543 % Double Excitation Contribution (+/-): 0.1106 % / 0.6351 % ||T1||/||T2|| : 11.5367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963986 | | 3 1 | 2 5 | 22 | | -0.239654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018612 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028177 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020624 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020938 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8057 % Double Excitation Contribution (+/-): 2.4986 % / 7.6957 % ||T1||/||T2|| : 2.9681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.912895 | | 3 1 | 2 4 | 17 | | -0.199057 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.151411 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.074170 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.128511 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.142171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189532 Printed all double excitations greater than 0.063857 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122529 3.334175 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122528 3.334170 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 -124.238864701469254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2768 % Double Excitation Contribution (+/-): 0.1063 % / 0.6169 % ||T1||/||T2|| : 11.7162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963897 | | 3 1 | 2 5 | 22 | | -0.240461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.017799 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027974 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020567 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020852 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017009 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.430972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086681995 8.3992889688 2 0.3135121894 8.5311006416 3 0.3939092108 10.7188148793 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.052724990746711 @@ 4 2 -124.047881000755496 @@ 4 3 -123.967483979389939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0882 % Double Excitation Contribution : 16.9118 % ||T1||/||T2|| : 2.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.632891 | | 3 2 | 1 1 | 11 | | 0.632891 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.181344 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118957 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.096083 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.112231 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112231 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.096083 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.118957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.182305 Printed all double excitations greater than 0.082248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9615 % Double Excitation Contribution : 13.0385 % ||T1||/||T2|| : 2.5826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.647778 | | 3 2 | 1 1 | 11 | | -0.647778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.112469 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.098281 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.112469 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112469 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.098281 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.186506 Printed all double excitations greater than 0.072218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3395 % Double Excitation Contribution : 93.6605 % ||T1||/||T2|| : 0.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.134289 | | 3 2 | 1 1 | 11 | | 0.134289 | | 4 1 | 1 5 | 9 | | 0.160554 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906546 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.204069 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.204069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.050357 Printed all double excitations greater than 0.193557 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= 0.393909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308990 8.408048 2 0.313792 8.538719 3 0.394562 10.736589 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= 0.394562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308985 8.407905 2 0.313787 8.538587 3 0.394551 10.736280 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.966842157514989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2815 % Double Excitation Contribution : 16.7185 % ||T1||/||T2|| : 2.2319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.633664 | | 3 2 | 1 1 | 11 | | 0.633664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.180418 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117843 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.095447 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.111101 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111101 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.095447 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.117843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.182517 Printed all double excitations greater than 0.081776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1334 % Double Excitation Contribution : 12.8666 % ||T1||/||T2|| : 2.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.648453 | | 3 2 | 1 1 | 11 | | -0.648453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.111227 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.097651 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.111227 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111227 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.097651 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.186691 Printed all double excitations greater than 0.071740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3457 % Double Excitation Contribution : 93.6543 % ||T1||/||T2|| : 0.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.134186 | | 3 2 | 1 1 | 11 | | 0.134186 | | 4 1 | 1 5 | 9 | | 0.160975 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906747 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.204297 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.204297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.050381 Printed all double excitations greater than 0.193550 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= 0.313787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309629 8.425436 2 0.314355 8.554036 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= 0.314355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309625 8.425329 2 0.314351 8.553937 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.047041780519422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6675 % Double Excitation Contribution : 16.3325 % ||T1||/||T2|| : 2.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.635201 | | 3 2 | 1 1 | 11 | | 0.635201 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.178532 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115618 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.094104 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.108852 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108852 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.094104 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.182940 Printed all double excitations greater than 0.080827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4750 % Double Excitation Contribution : 12.5250 % ||T1||/||T2|| : 2.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.649792 | | 3 2 | 1 1 | 11 | | -0.649792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.108762 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.096328 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.108762 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108762 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.096328 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.187056 Printed all double excitations greater than 0.070781 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309660 8.426279 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.051733139142542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6841 % Double Excitation Contribution : 16.3159 % ||T1||/||T2|| : 2.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.635268 | | 3 2 | 1 1 | 11 | | 0.635268 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.178493 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115507 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.094060 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.108737 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108737 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.094060 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.182958 Printed all double excitations greater than 0.080786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.401634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3067736364 8.3477352860 2 0.3072711519 8.3612733716 3 0.3551871119 9.6651329692 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.054619553789223 @@ 4 2 -124.054122038281392 @@ 4 3 -124.006206078270964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4908 % Double Excitation Contribution (+/-): 1.1583 % / 3.3509 % ||T1||/||T2|| : 4.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678296 | | 3 2 | 1 1 | 11 | | 0.678296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056410 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051456 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.052118 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.050440 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050440 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.051456 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.052118 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5218 % Double Excitation Contribution (+/-): 1.3227 % / 6.1554 % ||T1||/||T2|| : 3.5174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.668246 | | 3 2 | 1 1 | 11 | | 0.668246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.152970 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061208 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192377 Printed all double excitations greater than 0.054692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8526 % Double Excitation Contribution (+/-): 4.4330 % / 64.7144 % ||T1||/||T2|| : 0.6680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.385753 | | 3 2 | 1 1 | 11 | | 0.385753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.188267 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.731339 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.178729 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.178729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.111090 Printed all double excitations greater than 0.166310 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= 0.355187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307022 8.354484 2 0.307649 8.371560 3 0.356209 9.692950 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= 0.356209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307023 8.354534 2 0.307654 8.371698 3 0.356189 9.692390 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.005204386460449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5634 % Double Excitation Contribution (+/-): 1.1436 % / 3.2930 % ||T1||/||T2|| : 4.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678589 | | 3 2 | 1 1 | 11 | | 0.678589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.055582 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.051062 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.051714 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049584 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049584 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.051062 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051714 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6756 % Double Excitation Contribution (+/-): 1.3008 % / 6.0236 % ||T1||/||T2|| : 3.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.668838 | | 3 2 | 1 1 | 11 | | 0.668838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.150732 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.060421 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.060421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.192536 Printed all double excitations greater than 0.054127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4998 % Double Excitation Contribution (+/-): 4.3905 % / 65.1097 % ||T1||/||T2|| : 0.6625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.383573 | | 3 2 | 1 1 | 11 | | 0.383573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.187394 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.734417 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.179594 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.179594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.110453 Printed all double excitations greater than 0.166734 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= 0.307654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307270 8.361250 2 0.308009 8.381359 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= 0.308009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307273 8.361322 2 0.308012 8.381427 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.053381420303140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6353 % Double Excitation Contribution (+/-): 1.1292 % / 3.2355 % ||T1||/||T2|| : 4.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678878 | | 3 2 | 1 1 | 11 | | 0.678878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054757 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.050679 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.051306 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048730 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048730 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.050679 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051306 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8255 % Double Excitation Contribution (+/-): 1.2805 % / 5.8939 % ||T1||/||T2|| : 3.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.669414 | | 3 2 | 1 1 | 11 | | 0.669414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.148466 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059665 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.059665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192692 Printed all double excitations greater than 0.053570 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307282 8.361568 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.054111211830175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6362 % Double Excitation Contribution (+/-): 1.1289 % / 3.2349 % ||T1||/||T2|| : 4.6815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678885 | | 3 2 | 1 1 | 11 | | 0.678885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054758 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.050672 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.051287 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048732 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048732 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.050672 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051287 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0702489707 Total MP2 energy: -124.3356254671 Total CC2 energy: -124.3446098065 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3020717 | 8.21979 | 66297.081 | 93.08 | | ^1A1 | 2 | 0.3136162 | 8.53393 | 68830.804 | 90.99 | | ^1A1 | 3 | 0.4015873 | 10.92775 | 88138.222 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2869295 | 7.80775 | 62973.755 | 97.52 | | ^3A1 | 2 | 0.2966966 | 8.07353 | 65117.375 | 97.26 | | ^3A1 | 3 | 0.3048793 | 8.29619 | 66913.276 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2229346 | 6.06636 | 48928.478 | 96.61 | | ^1B1 | 2 | 0.4314122 | 11.73932 | 94684.039 | 92.89 | | ^1B1 | 3 | 0.4599461 | 12.51577 | 100946.495 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1127484 | 3.06804 | 24745.414 | 99.64 | | ^3B1 | 2 | 0.3876957 | 10.54974 | 85089.360 | 97.59 | | ^3B1 | 3 | 0.4350827 | 11.83920 | 95489.613 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2229346 | 6.06636 | 48928.478 | 96.61 | | ^1B2 | 2 | 0.4314122 | 11.73932 | 94684.039 | 92.89 | | ^1B2 | 3 | 0.4599461 | 12.51577 | 100946.495 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1127484 | 3.06804 | 24745.414 | 99.64 | | ^3B2 | 2 | 0.3876957 | 10.54974 | 85089.360 | 97.59 | | ^3B2 | 3 | 0.4350827 | 11.83920 | 95489.613 | 97.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3020706 | 8.21976 | 66296.831 | 91.02 | | ^1A2 | 2 | 0.3034868 | 8.25830 | 66607.648 | 91.76 | | ^1A2 | 3 | 0.6939697 | 18.88388 | 152308.737 | 90.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2966932 | 8.07343 | 65116.625 | 97.26 | | ^3A2 | 2 | 0.3023541 | 8.22747 | 66359.059 | 97.00 | | ^3A2 | 3 | 0.6955079 | 18.92573 | 152646.347 | 96.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0425380747 2 ^1A1 -124.0309935860 3 ^1A1 -123.9430225159 1 ^3A1 -124.0576802636 2 ^3A1 -124.0479132125 3 ^3A1 -124.0397304858 1 ^1B1 -124.1216752533 2 ^1B1 -123.9131975763 3 ^1B1 -123.8846637269 1 ^3B1 -124.2318614018 2 ^3B1 -123.9569141538 3 ^3B1 -123.9095271118 1 ^1B2 -124.1216752533 2 ^1B2 -123.9131975763 3 ^1B2 -123.8846637269 1 ^3B2 -124.2318614018 2 ^3B2 -123.9569141538 3 ^3B2 -123.9095271118 1 ^1A2 -124.0425392133 2 ^1A2 -124.0411230271 3 ^1A2 -123.6506401335 1 ^3A2 -124.0479166299 2 ^3A2 -124.0422556831 3 ^3A2 -123.6491018703 Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3446098065 Total CCSD energy: -124.3517507465 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3184463 | 8.66536 | 69890.877 | 91.96 | | ^1A1 | 2 | 0.3498207 | 9.51911 | 76776.777 | 93.60 | | ^1A1 | 3 | 0.4125500 | 11.22606 | 90544.252 | 88.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3011050 | 8.19348 | 66084.899 | 97.74 | | ^3A1 | 2 | 0.3114699 | 8.47553 | 68359.750 | 98.97 | | ^3A1 | 3 | 0.3129252 | 8.51513 | 68679.148 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2247727 | 6.11638 | 49331.911 | 94.43 | | ^1B1 | 2 | 0.4351437 | 11.84086 | 95503.001 | 88.11 | | ^1B1 | 3 | 0.4619117 | 12.56926 | 101377.903 | 91.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1215590 | 3.30779 | 26679.125 | 99.43 | | ^3B1 | 2 | 0.3940803 | 10.72347 | 86490.637 | 97.20 | | ^3B1 | 3 | 0.4349491 | 11.83557 | 95460.302 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2247727 | 6.11638 | 49331.911 | 94.43 | | ^1B2 | 2 | 0.4351437 | 11.84086 | 95503.001 | 88.11 | | ^1B2 | 3 | 0.4619117 | 12.56926 | 101377.903 | 91.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1215590 | 3.30779 | 26679.125 | 99.43 | | ^3B2 | 2 | 0.3940803 | 10.72347 | 86490.637 | 97.20 | | ^3B2 | 3 | 0.4349491 | 11.83557 | 95460.302 | 97.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3184430 | 8.66527 | 69890.156 | 89.95 | | ^1A2 | 2 | 0.3222452 | 8.76874 | 70724.649 | 93.05 | | ^1A2 | 3 | 0.4309723 | 11.72735 | 94587.487 | 6.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3129274 | 8.51519 | 68679.620 | 97.60 | | ^3A2 | 2 | 0.3164932 | 8.61222 | 69462.225 | 96.31 | | ^3A2 | 3 | 0.4016340 | 10.92902 | 88148.480 | 17.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0333044773 2 ^1A1 -124.0019300092 3 ^1A1 -123.9392007753 1 ^3A1 -124.0506457870 2 ^3A1 -124.0402808042 3 ^3A1 -124.0388255193 1 ^1B1 -124.1269780191 2 ^1B1 -123.9166070515 3 ^1B1 -123.8898390292 1 ^3B1 -124.2301917099 2 ^3B1 -123.9576704031 3 ^3B1 -123.9168016047 1 ^1B2 -124.1269780191 2 ^1B2 -123.9166070515 3 ^1B2 -123.8898390292 1 ^3B2 -124.2301917099 2 ^3B2 -123.9576704031 3 ^3B2 -123.9168016047 1 ^1A2 -124.0333077627 2 ^1A2 -124.0295055327 3 ^1A2 -123.9207784409 1 ^3A2 -124.0388233691 2 ^3A2 -124.0352575574 3 ^3A2 -123.9501167162 Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3517507465 Total CC3 energy: -124.3613931902 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3096590 | 8.42625 | 67962.305 | 87.30 | | ^1A1 | 2 | 0.3321201 | 9.03745 | 72891.946 | 87.42 | | ^1A1 | 3 | 0.3945501 | 10.73626 | 86593.743 | 10.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2976665 | 8.09992 | 65330.243 | 95.98 | | ^3A1 | 2 | 0.3052581 | 8.30649 | 66996.403 | 98.50 | | ^3A1 | 3 | 0.3072885 | 8.36175 | 67442.040 | 95.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2233523 | 6.07773 | 49020.164 | 93.50 | | ^1B1 | 2 | 0.4162729 | 11.32736 | 91361.342 | 72.26 | | ^1B1 | 3 | 0.4556202 | 12.39805 | 99997.064 | 80.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1225285 | 3.33417 | 26891.895 | 99.28 | | ^3B1 | 2 | 0.3814504 | 10.37979 | 83718.695 | 89.81 | | ^3B1 | 3 | 0.4210557 | 11.45751 | 92411.036 | 57.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2233523 | 6.07773 | 49020.164 | 93.50 | | ^1B2 | 2 | 0.4162729 | 11.32736 | 91361.342 | 72.26 | | ^1B2 | 3 | 0.4556202 | 12.39805 | 99997.064 | 80.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1225285 | 3.33417 | 26891.895 | 99.28 | | ^3B2 | 2 | 0.3814504 | 10.37979 | 83718.695 | 89.81 | | ^3B2 | 3 | 0.4210557 | 11.45751 | 92411.036 | 57.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3096601 | 8.42628 | 67962.525 | 83.68 | | ^1A2 | 2 | 0.3143514 | 8.55394 | 68992.159 | 87.48 | | ^1A2 | 3 | 0.3945510 | 10.73628 | 86593.942 | 6.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3072820 | 8.36157 | 67440.598 | 95.64 | | ^3A2 | 2 | 0.3080118 | 8.38143 | 67600.769 | 92.83 | | ^3A2 | 3 | 0.3561888 | 9.69239 | 78174.406 | 30.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0517341409 2 ^1A1 -124.0292730429 3 ^1A1 -123.9668430607 1 ^3A1 -124.0637266973 2 ^3A1 -124.0561351157 3 ^3A1 -124.0541046436 1 ^1B1 -124.1380408852 2 ^1B1 -123.9451202843 3 ^1B1 -123.9057730391 1 ^3B1 -124.2388647015 2 ^3B1 -123.9799427436 3 ^3B1 -123.9403375242 1 ^1B2 -124.1380408852 2 ^1B2 -123.9451202843 3 ^1B2 -123.9057730391 1 ^3B2 -124.2388647015 2 ^3B2 -123.9799427436 3 ^3B2 -123.9403375242 1 ^1A2 -124.0517331391 2 ^1A2 -124.0470417805 3 ^1A2 -123.9668421575 1 ^3A2 -124.0541112118 2 ^3A2 -124.0533814203 3 ^3A2 -124.0052043865 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1702.330 225.255 Date and time (Linux) : Wed Oct 9 15:37:47 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 minutes 23 seconds Total wall time used in DALTON: 3 minutes 45 seconds Date and time (Linux) : Wed Oct 9 15:37:47 2019 Host name : nazare022.cluster