************************************************************************ *************** 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 15:20:40 2019 Host name : nazare050.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 8 : 0.00000000 0.00000000 1.07162319 Isotope 1 6 : 0.00000000 0.00000000 -1.42837681 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4283768141 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.999587 0.000000 1.000000 0.000000 IC 11.999587 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 42116.37 MHz ( 1.404851 cm-1) @ Nuclear repulsion energy : 19.200000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00272460 0.00692525 0.02310014 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.58 seconds Total CPU time used in HERMIT: 0.62 seconds Total wall time used in HERMIT: 0.16 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 -20.683393 -11.342837 -1.494063 -0.803798 -0.487967 -0.192842 Huckel EWMO eigenvalues for symmetry : 2 -0.683880 -0.339220 Huckel EWMO eigenvalues for symmetry : 3 -0.683880 -0.339220 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:20:40 2019 Host name : nazare050.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.489857493 1.94D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.003813 @ MULPOP C 0.62; O -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.671697460 7.33D-01 -1.82D-01 5 1 1 0 Virial theorem: -V/T = 2.011600 @ MULPOP C 0.06; O -0.06; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.693648559 3.62D-01 -2.20D-02 5 1 1 0 Virial theorem: -V/T = 2.003882 @ MULPOP C 0.33; O -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.699357930 5.47D-02 -5.71D-03 5 1 1 0 Virial theorem: -V/T = 2.007548 @ MULPOP C 0.26; O -0.26; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.699762780 1.79D-02 -4.05D-04 5 1 1 0 Virial theorem: -V/T = 2.007283 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 6 -112.699824752 9.86D-03 -6.20D-05 5 1 1 0 Virial theorem: -V/T = 2.007245 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 7 -112.699836109 1.32D-03 -1.14D-05 5 1 1 0 Virial theorem: -V/T = 2.007276 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 8 -112.699836433 1.86D-04 -3.24D-07 5 1 1 0 Virial theorem: -V/T = 2.007277 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 9 -112.699836438 1.68D-05 -4.98D-09 5 1 1 0 Virial theorem: -V/T = 2.007277 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 10 -112.699836438 2.51D-06 -3.76D-11 5 1 1 0 Virial theorem: -V/T = 2.007277 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 11 -112.699836438 4.43D-07 -4.55D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.699836438491 4.43D-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 -20.66413727 -11.43976768 -1.39866073 -0.79172668 -0.56369203 0.25914702 0.29523028 0.59901812 0.66456319 0.81058671 1.01146179 1.19656877 1.31926390 1.75189053 2.34851332 2.45827490 2.72670550 3.01015167 3.21517869 3.34695797 3.76627390 4.45858034 5.03310185 5.72441657 6.26089674 2 B1 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787 1.81646343 2.14731224 2.89192920 3.13859658 3.35156038 3.75494965 3.96096648 5.53067247 6.26711414 7.03655288 7.42102622 3 B2 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787 1.81646343 2.14731224 2.89192920 3.13859658 3.35156038 3.75494965 3.96096648 5.53067247 6.26711414 7.03655288 7.42102622 4 A2 0.81058671 1.75189053 3.01015167 3.21517869 5.72441657 6.72896943 E(LUMO) : 0.07195811 au (symmetry 3) - E(HOMO) : -0.56369203 au (symmetry 1) ------------------------------------------ gap : 0.63565014 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.401 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.699836438491 @ Nuclear repulsion: 19.200000000000 @ Electronic energy: -131.899836438491 @ Final gradient norm: 0.000000443206 Date and time (Linux) : Wed Oct 9 15:20:40 2019 Host name : nazare050.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 C :s 0.0010 0.9971 -0.0177 -0.0067 0.0112 0.0439 0.0063 2 C :s 0.0035 -0.0115 0.3230 0.7180 0.5429 0.1251 -0.4116 3 C :s -0.0008 0.0038 0.0004 0.0223 -0.0048 -0.3955 -0.8241 4 C :s 0.0004 -0.0011 -0.0776 -0.1396 0.1767 3.2527 3.0538 5 C :pz -0.0004 0.0075 0.2506 0.0763 -0.7102 0.1916 0.0401 6 C :pz 0.0031 -0.0073 -0.0433 -0.0061 0.0612 0.1452 0.3425 7 C :pz 0.0013 -0.0026 -0.0724 -0.0570 0.1374 1.7307 -1.0166 8 C :dxx -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062 9 C :dyy -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062 10 C :dzz 0.0003 0.0013 0.0125 0.0085 -0.0126 -0.0605 -0.0800 11 C :dxx -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058 12 C :dyy -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058 13 C :dzz 0.0009 0.0013 0.0111 0.0156 -0.0134 -0.1269 -0.6771 14 C :fxxz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252 15 C :fyyz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252 16 C :fzzz 0.0001 0.0003 0.0038 0.0011 -0.0020 0.0229 -0.0257 17 O :s 0.9953 0.0002 -0.0089 -0.0025 0.0007 0.0292 -0.0013 18 O :s -0.0168 0.0017 0.8376 -0.4426 0.0376 -0.2067 0.0665 19 O :s 0.0058 -0.0004 -0.0002 -0.0059 0.0020 0.1722 -0.0398 20 O :s -0.0032 0.0017 -0.0663 -0.0999 0.0333 -2.7931 0.7410 21 O :pz -0.0048 -0.0009 -0.1551 -0.5804 0.5363 0.1110 -0.1621 22 O :pz 0.0057 -0.0001 0.0089 0.0323 -0.0262 0.0398 0.0070 23 O :pz 0.0029 -0.0004 0.0364 0.0469 0.0039 0.8268 -0.3412 24 O :dxx 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028 25 O :dyy 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028 26 O :dzz 0.0014 -0.0000 0.0047 0.0043 -0.0043 0.0164 -0.0055 27 O :dxx 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282 28 O :dyy 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282 29 O :dzz 0.0018 -0.0003 0.0095 0.0102 -0.0120 0.0687 -0.0496 Orbital 8 9 10 11 12 13 14 1 C :s 0.0600 0.1626 0.0000 0.0633 -0.5192 -0.1968 -0.0000 2 C :s 0.5755 0.5141 0.0000 0.1572 -2.8581 -0.9851 -0.0000 3 C :s 0.2579 0.2251 0.0000 0.2695 1.3197 0.6284 -0.0000 4 C :s -1.3594 -0.3261 -0.0000 2.7182 -2.6873 -0.0811 0.0000 5 C :pz 0.6716 -0.3478 -0.0000 -0.1185 -0.2734 1.3482 0.0000 6 C :pz 0.9359 0.9370 0.0000 1.0114 0.4685 -0.5483 -0.0000 7 C :pz -1.3508 0.3595 0.0000 1.9612 -0.3523 0.7976 -0.0000 8 C :dxx 0.0298 0.0130 -0.0144 0.0264 0.1702 0.0946 0.0023 9 C :dyy 0.0298 0.0130 0.0144 0.0264 0.1702 0.0946 -0.0023 10 C :dzz 0.0170 0.0454 0.0000 0.0221 0.1927 0.0701 -0.0000 11 C :dxx 0.2817 0.0489 0.4968 0.0981 1.3191 0.2096 -0.1498 12 C :dyy 0.2817 0.0489 -0.4968 0.0981 1.3191 0.2096 0.1498 13 C :dzz -0.0723 0.6567 0.0000 0.4203 0.8563 1.6376 -0.0000 14 C :fxxz -0.0480 -0.0445 0.0063 -0.0355 -0.0234 0.0659 0.0668 15 C :fyyz -0.0480 -0.0445 -0.0063 -0.0355 -0.0234 0.0659 -0.0668 16 C :fzzz -0.0845 -0.0009 -0.0000 -0.0160 -0.0204 0.1294 0.0000 17 O :s 0.0024 0.0445 -0.0000 0.2077 -0.0045 -0.0681 0.0000 18 O :s -0.2904 0.0103 -0.0000 1.0798 0.0073 -0.3447 0.0000 19 O :s -0.1808 -0.3503 0.0000 1.1192 -0.0865 -0.0523 -0.0000 20 O :s 1.3434 0.0214 -0.0000 -9.1355 0.6834 -2.2602 0.0000 21 O :pz 0.5628 -0.4696 -0.0000 -0.0202 -0.2397 0.1447 0.0000 22 O :pz -0.3595 -0.3717 0.0000 -0.3679 -0.2041 1.3741 -0.0000 23 O :pz 0.4043 1.8430 0.0000 2.4549 0.5615 0.3205 -0.0000 24 O :dxx -0.0245 -0.0452 0.0022 0.0859 -0.0067 -0.0016 -0.0064 25 O :dyy -0.0245 -0.0452 -0.0022 0.0859 -0.0067 -0.0016 0.0064 26 O :dzz -0.0061 -0.0233 -0.0000 0.1074 -0.0058 0.0075 0.0000 27 O :dxx -0.1520 -0.2202 0.0408 0.8919 -0.0326 -0.0381 0.4932 28 O :dyy -0.1520 -0.2202 -0.0408 0.8919 -0.0326 -0.0381 -0.4932 29 O :dzz -0.0503 -0.3725 0.0000 0.8879 -0.1247 -0.1765 -0.0000 30 O :fxxz 0.0243 0.0292 -0.0002 0.0223 0.0060 -0.0699 -0.0036 31 O :fyyz 0.0243 0.0292 0.0002 0.0223 0.0060 -0.0699 0.0036 32 O :fzzz 0.0162 0.0380 0.0000 0.0231 0.0106 -0.0610 -0.0000 Orbital 15 1 C :s -0.2449 2 C :s -1.2136 3 C :s -0.1694 4 C :s -0.0614 5 C :pz -2.0500 6 C :pz 2.0526 7 C :pz 0.1182 8 C :dxx -0.0758 9 C :dyy -0.0758 10 C :dzz 0.0217 11 C :dxx 0.0482 12 C :dyy 0.0482 13 C :dzz -0.2330 14 C :fxxz -0.1011 15 C :fyyz -0.1011 16 C :fzzz -0.3320 17 O :s -0.1084 18 O :s -0.5350 19 O :s -0.1086 20 O :s 2.1447 21 O :pz -0.5385 22 O :pz 0.6623 23 O :pz -0.9365 27 O :dxx -0.3787 28 O :dyy -0.3787 29 O :dzz 0.7188 30 O :fxxz -0.0722 31 O :fyyz -0.0722 32 O :fzzz -0.0843 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730 2 C :px 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210 3 C :px 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030 4 C :dxz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569 5 C :dxz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335 6 C :fxxx -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 7 C :fxyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 8 C :fxzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700 9 O :px -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171 10 O :px 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092 11 O :px -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946 12 O :dxz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021 13 O :dxz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157 14 O :fxxx -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 15 O :fxyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 16 O :fxzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133 Orbital 8 9 10 11 1 C :px -0.0000 -0.1855 0.1411 -0.5420 2 C :px 0.0000 0.4630 -0.3996 5.1128 3 C :px -0.0000 0.1611 -0.3491 -0.4883 4 C :dxz 0.0000 0.7588 0.8632 -0.0520 5 C :dxz -0.0000 -0.2650 -0.8395 -0.2764 6 C :fxxx -0.2038 -0.0911 0.1282 -0.7286 7 C :fxyy 0.6115 -0.0911 0.1282 -0.7286 8 C :fxzz 0.0000 0.1603 -0.3809 -1.0796 9 O :px 0.0000 -2.5095 1.8398 -1.0649 10 O :px -0.0000 3.8436 -2.7012 1.9432 11 O :px 0.0000 0.1866 0.3024 0.2636 12 O :dxz -0.0000 -0.0171 0.0128 0.0478 13 O :dxz 0.0000 0.3922 -0.3605 -0.4106 14 O :fxxx -0.0059 -0.2851 0.1791 -0.1251 15 O :fxyy 0.0178 -0.2851 0.1791 -0.1251 16 O :fxzz 0.0000 -0.2202 0.2729 -0.1907 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730 2 C :py 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210 3 C :py 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030 4 C :dyz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569 5 C :dyz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335 6 C :fxxy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 7 C :fyyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 8 C :fyzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700 9 O :py -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171 10 O :py 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092 11 O :py -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946 12 O :dyz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021 13 O :dyz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157 14 O :fxxy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 15 O :fyyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 16 O :fyzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133 Orbital 8 9 10 11 1 C :py -0.0000 -0.1855 0.1411 -0.5420 2 C :py 0.0000 0.4630 -0.3996 5.1128 3 C :py -0.0000 0.1611 -0.3491 -0.4883 4 C :dyz 0.0000 0.7588 0.8632 -0.0520 5 C :dyz -0.0000 -0.2650 -0.8395 -0.2764 6 C :fxxy 0.6115 -0.0911 0.1282 -0.7286 7 C :fyyy -0.2038 -0.0911 0.1282 -0.7286 8 C :fyzz 0.0000 0.1603 -0.3809 -1.0796 9 O :py 0.0000 -2.5095 1.8398 -1.0649 10 O :py -0.0000 3.8436 -2.7012 1.9432 11 O :py 0.0000 0.1866 0.3024 0.2636 12 O :dyz -0.0000 -0.0171 0.0128 0.0478 13 O :dyz 0.0000 0.3922 -0.3605 -0.4106 14 O :fxxy 0.0178 -0.2851 0.1791 -0.1251 15 O :fyyy -0.0059 -0.2851 0.1791 -0.1251 16 O :fyzz 0.0000 -0.2202 0.2729 -0.1907 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0289 0.0047 0.2830 1.1469 0.0393 -0.0175 2 C :dxy 0.9937 -0.2997 -0.0798 -0.6165 0.0772 0.1067 3 C :fxyz 0.0126 0.1336 0.9625 -0.2590 0.2812 0.1208 4 O :dxy 0.0044 -0.0129 -0.0036 0.0060 -0.1316 1.1642 5 O :dxy 0.0815 0.9865 -0.3410 0.1408 -0.0199 -0.6360 6 O :fxyz -0.0005 -0.0071 -0.0905 -0.0064 1.0112 0.1375 Total CPU time used in SIRIUS : 0.47 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:20:40 2019 Host name : nazare050.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6641 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4398 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.0907296956162185 Iter. 1: Coupled cluster CC2 energy : -113.0886699514001776 Iter. 2: Coupled cluster CC2 energy : -113.1033278832103548 Iter. 3: Coupled cluster CC2 energy : -113.1118960511017093 Iter. 4: Coupled cluster CC2 energy : -113.1114686887168830 Iter. 5: Coupled cluster CC2 energy : -113.1113241993174086 Iter. 6: Coupled cluster CC2 energy : -113.1113865246900758 Iter. 7: Coupled cluster CC2 energy : -113.1113841508613689 Iter. 8: Coupled cluster CC2 energy : -113.1113797679391837 Iter. 9: Coupled cluster CC2 energy : -113.1113798857781916 Iter. 10: Coupled cluster CC2 energy : -113.1113801615035896 Iter. 11: Coupled cluster CC2 energy : -113.1113802107376358 Iter. 12: Coupled cluster CC2 energy : -113.1113802715077554 Iter. 13: Coupled cluster CC2 energy : -113.1113802782338666 CC2 energy converged to within 0.10D-07 is -113.111380278234 Final 2-norm of the CC vector function: 1.63418247D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6998364385 Total MP2 energy: -113.0907296956 Total CC2 energy: -113.1113802782 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2809702282 7.6455888310 2 0.3694560866 10.0534115210 3 0.5220311978 14.2051914943 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.830410050036491 @@ 1 2 -112.741924191642340 @@ 1 3 -112.589349080384068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0061 % Double Excitation Contribution : 4.9939 % ||T1||/||T2|| : 4.3617 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 | 82 | | 0.674843 | | 3 3 | 1 1 | 97 | | -0.674843 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094870 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.046576 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094870 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.046576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194942 Printed all double excitations greater than 0.044694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4900 % Double Excitation Contribution : 8.5100 % ||T1||/||T2|| : 3.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.221327 | | 2 2 | 1 1 | 82 | | 0.621215 | | 3 3 | 1 1 | 97 | | 0.621215 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.102038 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.168857 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.102038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6240 % Double Excitation Contribution : 5.3760 % ||T1||/||T2|| : 4.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.909125 | | 1 1 | 2 3 | 56 | | -0.234450 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.088300 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.088300 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.049274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194550 Printed all double excitations greater than 0.046372 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2163631903 5.8875418988 2 0.2449264172 6.6647868422 3 0.4659764841 12.6798651427 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.895017087982737 @@ 1 2 -112.866453861012630 @@ 1 3 -112.645403794096239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6694 % Double Excitation Contribution (+/-): 0.7625 % / 0.5681 % ||T1||/||T2|| : 8.6112 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 | 82 | | 0.682450 | | 3 3 | 1 1 | 97 | | 0.682450 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4514 % Double Excitation Contribution (+/-): 0.3047 % / 1.2440 % ||T1||/||T2|| : 7.9733 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 | 82 | | 0.684480 | | 3 3 | 1 1 | 97 | | -0.684480 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.075189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4866 % Double Excitation Contribution (+/-): 0.4857 % / 1.0277 % ||T1||/||T2|| : 8.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.931460 | | 1 1 | 3 3 | 57 | | 0.288359 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.031938 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.040702 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.031938 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.040702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024604 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2590834616 7.0500196155 2 0.4635416832 12.6136108388 3 0.5336927585 14.5225187015 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.852296816653094 @@ 2 2 -112.647838595038465 @@ 2 3 -112.577687519739868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9291 % Double Excitation Contribution : 5.0709 % ||T1||/||T2|| : 4.3267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.942892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056413 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.110639 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2218 % Double Excitation Contribution : 9.7782 % ||T1||/||T2|| : 3.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.905034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.063304 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063705 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.167570 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.133077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.189970 Printed all double excitations greater than 0.062540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1896 % Double Excitation Contribution : 5.8104 % ||T1||/||T2|| : 4.0262 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 | 46 | | 0.945836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.125721 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.059344 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.103737 | | 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.048441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1948835754 5.3030518470 2 0.3859515664 10.5022763596 3 0.5087845215 13.8447310938 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.916496702811671 @@ 2 2 -112.725428711839257 @@ 2 3 -112.602595756765041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9851 % Double Excitation Contribution (+/-): 0.2937 % / 0.7212 % ||T1||/||T2|| : 9.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963716 | | 2 1 | 2 3 | 32 | | -0.209792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028238 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.028353 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5234 % Double Excitation Contribution (+/-): 0.6861 % / 1.7906 % ||T1||/||T2|| : 6.2751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.953181 | | 2 1 | 2 2 | 17 | | 0.214805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039340 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.035804 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036999 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.044333 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.043187 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.057858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3248 % Double Excitation Contribution (+/-): 0.4637 % / 1.2115 % ||T1||/||T2|| : 7.6613 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 | 46 | | 0.953105 | | 1 2 | 3 1 | 48 | | 0.224092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056169 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.043343 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.050006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025886 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2590834616 7.0500196155 2 0.4635416832 12.6136108388 3 0.5336927585 14.5225187015 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.852296816653094 @@ 3 2 -112.647838595038465 @@ 3 3 -112.577687519739868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9291 % Double Excitation Contribution : 5.0709 % ||T1||/||T2|| : 4.3267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.942892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056413 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092154 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.110639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2218 % Double Excitation Contribution : 9.7782 % ||T1||/||T2|| : 3.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.905034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.063304 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063705 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.133077 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.167570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.189970 Printed all double excitations greater than 0.062540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1896 % Double Excitation Contribution : 5.8104 % ||T1||/||T2|| : 4.0262 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 | 52 | | 0.945836 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.103737 | | 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.048441 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.125721 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.059344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048210 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1948835754 5.3030518470 2 0.3859515664 10.5022763596 3 0.5087845215 13.8447310938 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.916496702811671 @@ 3 2 -112.725428711839257 @@ 3 3 -112.602595756765041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9851 % Double Excitation Contribution (+/-): 0.2937 % / 0.7212 % ||T1||/||T2|| : 9.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963716 | | 3 1 | 2 3 | 32 | | -0.209792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037218 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028238 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.028353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5234 % Double Excitation Contribution (+/-): 0.6861 % / 1.7906 % ||T1||/||T2|| : 6.2751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.953181 | | 3 1 | 2 2 | 17 | | 0.214805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036999 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039340 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.057858 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.044333 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.035804 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.043187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3248 % Double Excitation Contribution (+/-): 0.4637 % / 1.2115 % ||T1||/||T2|| : 7.6613 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 | 52 | | 0.953105 | | 1 3 | 3 1 | 54 | | 0.224092 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.050006 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056169 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.043343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025886 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2694971696 7.3333910262 2 0.2809700585 7.6455842140 3 0.6548237296 17.8186600966 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.841883108606595 @@ 4 2 -112.830410219710288 @@ 4 3 -112.456556548608887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1989 % Double Excitation Contribution : 5.8011 % ||T1||/||T2|| : 4.0297 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 | 34 | | -0.671222 | | 3 2 | 1 1 | 19 | | 0.671289 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.084483 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.084476 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.084477 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.084484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1655 % Double Excitation Contribution : 6.8345 % ||T1||/||T2|| : 3.6921 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 | 34 | | 0.668285 | | 3 2 | 1 1 | 19 | | 0.668265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.097459 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.090431 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.097462 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193045 Printed all double excitations greater than 0.052286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4236 % Double Excitation Contribution : 8.5764 % ||T1||/||T2|| : 3.2649 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 | 35 | | 0.659654 | | 3 2 | 2 1 | 20 | | 0.659612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.108384 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.112860 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.112864 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.108380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191231 Printed all double excitations greater than 0.058571 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449251883 6.6647534027 2 0.2678402833 7.2883048546 3 0.6545008829 17.8098749909 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.866455089891346 @@ 4 2 -112.843539994978755 @@ 4 3 -112.456879395312555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4513 % Double Excitation Contribution (+/-): 0.3047 % / 1.2440 % ||T1||/||T2|| : 7.9731 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 | 34 | | 0.684476 | | 3 2 | 1 1 | 19 | | 0.684485 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039379 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.035811 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039380 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.035810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0946 % Double Excitation Contribution (+/-): 0.3392 % / 1.5662 % ||T1||/||T2|| : 7.1752 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 | 34 | | 0.685103 | | 3 2 | 1 1 | 19 | | -0.685095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.046598 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039416 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.046603 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.039414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2796 % Double Excitation Contribution (+/-): 0.6911 % / 2.0293 % ||T1||/||T2|| : 5.9800 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 | 35 | | 0.680960 | | 3 2 | 2 1 | 20 | | 0.680969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.038849 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.053212 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.038851 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.055543 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.055542 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.053212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032987 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1113802782338666 Iter. 1: Coupled cluster CCSD energy : -113.0619871325589969 Iter. 2: Coupled cluster CCSD energy : -113.0782585211199631 Iter. 3: Coupled cluster CCSD energy : -113.0834624278258644 Iter. 4: Coupled cluster CCSD energy : -113.0837410207649896 Iter. 5: Coupled cluster CCSD energy : -113.0837082587667055 Iter. 6: Coupled cluster CCSD energy : -113.0835841067906244 Iter. 7: Coupled cluster CCSD energy : -113.0835362963318005 Iter. 8: Coupled cluster CCSD energy : -113.0835325951514534 Iter. 9: Coupled cluster CCSD energy : -113.0835288853280929 Iter. 10: Coupled cluster CCSD energy : -113.0835296284342064 Iter. 11: Coupled cluster CCSD energy : -113.0835289935093755 Iter. 12: Coupled cluster CCSD energy : -113.0835289561890704 Iter. 13: Coupled cluster CCSD energy : -113.0835289304141043 Iter. 14: Coupled cluster CCSD energy : -113.0835289361839671 CCSD energy converged to within 0.10D-07 is -113.083528936184 Final 2-norm of the CC vector function: 1.37048480D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6998364385 Total RSTAR energy: -113.1113802782 Total CCSD energy: -113.0835289362 +--------------------------------------------+ ! 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: 13665 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 0.2525296278 6.8716807261 2 0.3932978906 10.7021800102 3 0.5319515635 14.4751383762 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.830999308398177 @@ 1 2 -112.690231045578940 @@ 1 3 -112.551577372659040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0595 % Double Excitation Contribution : 6.9405 % ||T1||/||T2|| : 3.6617 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 | 82 | | 0.667204 | | 3 3 | 1 1 | 97 | | -0.667204 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116946 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.055041 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.116946 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.055041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192935 Printed all double excitations greater than 0.052689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2581 % Double Excitation Contribution : 7.7419 % ||T1||/||T2|| : 3.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.272458 | | 1 1 | 3 3 | 57 | | 0.227410 | | 2 2 | 1 1 | 82 | | 0.606756 | | 3 3 | 1 1 | 97 | | 0.606756 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.106554 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.109914 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.106554 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.066035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5954 % Double Excitation Contribution : 7.4046 % ||T1||/||T2|| : 3.5363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.873226 | | 1 1 | 2 3 | 56 | | -0.246320 | | 2 2 | 1 1 | 82 | | -0.193235 | | 3 3 | 1 1 | 97 | | -0.193235 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.076836 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.076836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192453 Printed all double excitations greater than 0.054423 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.1930141114 5.2521811441 2 0.2232518136 6.0749908761 3 0.4676890054 12.7264652160 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.890514824751421 @@ 1 2 -112.860277122559722 @@ 1 3 -112.615839930811006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7226 % Double Excitation Contribution (+/-): 0.6217 % / 0.6557 % ||T1||/||T2|| : 8.7911 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 | 82 | | 0.682247 | | 3 3 | 1 1 | 97 | | 0.682247 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3911 % Double Excitation Contribution (+/-): 0.2022 % / 1.4067 % ||T1||/||T2|| : 7.8201 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 | 82 | | 0.683994 | | 3 3 | 1 1 | 97 | | -0.683994 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.078400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1908 % Double Excitation Contribution (+/-): 0.2915 % / 1.5177 % ||T1||/||T2|| : 7.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.913364 | | 1 1 | 3 3 | 57 | | 0.314641 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037745 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026901 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2544205307 6.9231348114 2 0.4475935730 12.1796406857 3 0.5228229550 14.2267363025 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.829108405497649 @@ 2 2 -112.635935363151006 @@ 2 3 -112.560705981175715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6023 % Double Excitation Contribution : 5.3977 % ||T1||/||T2|| : 4.1865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.941644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056636 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.110487 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6621 % Double Excitation Contribution : 24.3379 % ||T1||/||T2|| : 1.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.830910 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.347911 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.165917 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.190658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.173968 Printed all double excitations greater than 0.098667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3855 % Double Excitation Contribution : 7.6145 % ||T1||/||T2|| : 3.4832 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 | 46 | | 0.932791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.135434 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.065190 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.081393 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.058051 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.062244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055189 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1870348477 5.0894771011 2 0.3823389510 10.4039720949 3 0.4923410268 13.3972808428 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.896494088497008 @@ 2 2 -112.701189985153519 @@ 2 3 -112.591187909377666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8340 % Double Excitation Contribution (+/-): 0.2037 % / 0.9623 % ||T1||/||T2|| : 9.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960878 | | 2 1 | 2 3 | 32 | | -0.218980 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.022524 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037302 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.027168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9970 % Double Excitation Contribution (+/-): 0.3864 % / 2.6166 % ||T1||/||T2|| : 5.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.947406 | | 2 1 | 2 2 | 17 | | 0.211331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042652 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.039490 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.085582 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.067078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0338 % Double Excitation Contribution (+/-): 0.3915 % / 2.5747 % ||T1||/||T2|| : 5.7195 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 | 46 | | 0.924992 | | 1 2 | 3 1 | 48 | | 0.275660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037404 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.062279 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.041378 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.067837 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.060532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034446 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2544205307 6.9231348114 2 0.4475935730 12.1796406857 3 0.5228229550 14.2267363025 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.829108405497664 @@ 3 2 -112.635935363151020 @@ 3 3 -112.560705981175701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6023 % Double Excitation Contribution : 5.3977 % ||T1||/||T2|| : 4.1865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.941644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.056636 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074606 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.110487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6621 % Double Excitation Contribution : 24.3379 % ||T1||/||T2|| : 1.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.830910 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.165917 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.347911 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.190658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.173968 Printed all double excitations greater than 0.098667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3855 % Double Excitation Contribution : 7.6145 % ||T1||/||T2|| : 3.4832 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 | 52 | | 0.932791 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.081393 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.135434 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.065190 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.062244 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.058051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055189 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1870348477 5.0894771011 2 0.3823389510 10.4039720949 3 0.4923410268 13.3972808428 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.896494088497008 @@ 3 2 -112.701189985153519 @@ 3 3 -112.591187909377652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8340 % Double Excitation Contribution (+/-): 0.2037 % / 0.9623 % ||T1||/||T2|| : 9.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960878 | | 3 1 | 2 3 | 32 | | -0.218980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037302 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.022524 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.027168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9970 % Double Excitation Contribution (+/-): 0.3864 % / 2.6166 % ||T1||/||T2|| : 5.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.947406 | | 3 1 | 2 2 | 17 | | 0.211331 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042652 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.085582 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.039490 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.067078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0338 % Double Excitation Contribution (+/-): 0.3915 % / 2.5747 % ||T1||/||T2|| : 5.7195 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 | 52 | | 0.924992 | | 1 3 | 3 1 | 54 | | 0.275660 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037404 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.041378 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.067837 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.062279 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.060532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034446 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.2482696641 6.7557612168 2 0.2525291816 6.8716685840 3 0.6146323862 16.7249980090 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.835259272108843 @@ 4 2 -112.830999754612805 @@ 4 3 -112.468896549974502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0411 % Double Excitation Contribution : 6.9589 % ||T1||/||T2|| : 3.6565 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 | 34 | | -0.666744 | | 3 2 | 1 1 | 19 | | 0.666744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.096540 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.096540 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.096540 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.096540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192916 Printed all double excitations greater than 0.052759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3583 % Double Excitation Contribution : 9.6417 % ||T1||/||T2|| : 3.0613 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 | 34 | | 0.657452 | | 3 2 | 1 1 | 19 | | 0.657452 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.121162 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109318 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.121162 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.190114 Printed all double excitations greater than 0.062102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3437 % Double Excitation Contribution : 97.6563 % ||T1||/||T2|| : 0.1549 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 | 34 | | 0.034702 | | 3 2 | 1 1 | 19 | | 0.034705 | | 4 1 | 1 3 | 13 | | 0.139348 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.915682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.030618 Printed all double excitations greater than 0.197642 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.2232529782 6.0750225657 2 0.2416070973 6.5744635530 3 0.5717327697 15.5576400619 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.860275957989884 @@ 4 2 -112.841921838864906 @@ 4 3 -112.511796166478547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3911 % Double Excitation Contribution (+/-): 0.2022 % / 1.4066 % ||T1||/||T2|| : 7.8202 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 | 34 | | 0.683994 | | 3 2 | 1 1 | 19 | | 0.683994 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044171 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034225 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044171 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6726 % Double Excitation Contribution (+/-): 0.2087 % / 2.1187 % ||T1||/||T2|| : 6.4782 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 | 34 | | 0.683251 | | 3 2 | 1 1 | 19 | | -0.683251 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.056856 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040445 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056856 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.040445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0627 % Double Excitation Contribution (+/-): 7.2649 % / 91.6724 % ||T1||/||T2|| : 0.1036 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 | 34 | | 0.070952 | | 3 2 | 1 1 | 19 | | -0.070952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.203629 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.243363 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.876074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.020617 Printed all double excitations greater than 0.198934 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0835289361839671 Iter. 1: Coupled cluster CC3 energy : -113.1154589143201576 Iter. 2: Coupled cluster CC3 energy : -113.1116679228106108 Iter. 3: Coupled cluster CC3 energy : -113.1128378928021618 Iter. 4: Coupled cluster CC3 energy : -113.1133685465503476 Iter. 5: Coupled cluster CC3 energy : -113.1133431995138068 Iter. 6: Coupled cluster CC3 energy : -113.1133668162727588 Iter. 7: Coupled cluster CC3 energy : -113.1133713958171825 Iter. 8: Coupled cluster CC3 energy : -113.1133710007440243 Iter. 9: Coupled cluster CC3 energy : -113.1133710350962360 Iter. 10: Coupled cluster CC3 energy : -113.1133709881333118 Iter. 11: Coupled cluster CC3 energy : -113.1133710019961711 Iter. 12: Coupled cluster CC3 energy : -113.1133710126370602 Iter. 13: Coupled cluster CC3 energy : -113.1133710128746230 CC3 energy converged to within 0.10D-07 is -113.113371012875 Final 2-norm of the CC vector function: 2.94785718D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6998364385 Total RSTAR energy: -113.0835289362 Total CC3 energy: -113.1133710129 +--------------------------------------------+ ! 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: 13665 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= 0.531952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562340900 6.9724842713 2 0.3883880859 10.5685774275 3 0.5171124961 14.0713468115 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.857136922851780 @@ 1 2 -112.724982926991586 @@ 1 3 -112.596258516762191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 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 | 82 | | 0.658647 | | 3 3 | 1 1 | 97 | | -0.658647 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.143642 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.073124 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.143642 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.073124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9646 % Double Excitation Contribution : 14.0354 % ||T1||/||T2|| : 2.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.289906 | | 1 1 | 3 3 | 57 | | 0.221794 | | 2 2 | 1 1 | 82 | | 0.577508 | | 3 3 | 1 1 | 97 | | 0.577508 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.150823 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.174495 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.150823 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.100052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.185434 Printed all double excitations greater than 0.074928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3061 % Double Excitation Contribution : 11.6939 % ||T1||/||T2|| : 2.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.846235 | | 1 1 | 2 3 | 56 | | -0.301752 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.089113 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.089113 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.069759 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.069759 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.071069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.187943 Printed all double excitations greater than 0.068393 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= 0.517112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256299 6.974245 2 0.388311 10.566467 3 0.517237 14.074747 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= 0.517237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256299 6.974240 2 0.388311 10.566478 3 0.517237 14.074723 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.596134448106753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6442 % Double Excitation Contribution : 9.3558 % ||T1||/||T2|| : 3.1126 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 | 82 | | 0.658763 | | 3 3 | 1 1 | 97 | | -0.658763 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.143285 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.072916 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.143285 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.072916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.190414 Printed all double excitations greater than 0.061175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0833 % Double Excitation Contribution : 13.9167 % ||T1||/||T2|| : 2.4871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.289233 | | 1 1 | 3 3 | 57 | | 0.221694 | | 2 2 | 1 1 | 82 | | 0.578228 | | 3 3 | 1 1 | 97 | | 0.578228 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.150114 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.173100 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.150114 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.099868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.185562 Printed all double excitations greater than 0.074610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3839 % Double Excitation Contribution : 11.6161 % ||T1||/||T2|| : 2.7584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.846854 | | 1 1 | 2 3 | 56 | | -0.301241 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.089010 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.089010 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.068957 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.068957 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.070404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.188025 Printed all double excitations greater than 0.068165 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= 0.388311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256847 6.989149 2 0.387844 10.553769 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= 0.387844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256847 6.989166 2 0.387843 10.553735 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.725528383407863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8901 % Double Excitation Contribution : 9.1099 % ||T1||/||T2|| : 3.1587 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 | 82 | | 0.659681 | | 3 3 | 1 1 | 97 | | -0.659681 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.140441 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.071312 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.140441 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.071312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9434 % Double Excitation Contribution : 13.0566 % ||T1||/||T2|| : 2.5805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.284242 | | 1 1 | 3 3 | 57 | | 0.221054 | | 2 2 | 1 1 | 82 | | 0.583432 | | 3 3 | 1 1 | 97 | | 0.583432 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.144870 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.162869 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.144870 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.098452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.186487 Printed all double excitations greater than 0.072268 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257362 7.003163 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257361 7.003145 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.856010165598036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0986 % Double Excitation Contribution : 8.9014 % ||T1||/||T2|| : 3.1991 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 | 82 | | 0.660456 | | 3 3 | 1 1 | 97 | | -0.660456 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.138020 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069921 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.138020 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190891 Printed all double excitations greater than 0.059670 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.467689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2034497704 5.5361498693 2 0.2310562795 6.2873611942 3 0.4558279236 12.4037087637 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.909921242490668 @@ 1 2 -112.882314733424565 @@ 1 3 -112.657543089239340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1581 % Double Excitation Contribution (+/-): 1.0770 % / 0.7648 % ||T1||/||T2|| : 7.3002 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 | 82 | | 0.680708 | | 3 3 | 1 1 | 97 | | 0.680708 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6290 % Double Excitation Contribution (+/-): 0.2300 % / 2.1410 % ||T1||/||T2|| : 6.4168 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 | 82 | | 0.681627 | | 3 3 | 1 1 | 97 | | -0.681627 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.105972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5447 % Double Excitation Contribution (+/-): 0.3624 % / 2.0929 % ||T1||/||T2|| : 6.3030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.914384 | | 1 1 | 3 3 | 57 | | 0.299680 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.044054 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.044054 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.032459 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.032459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197529 Printed all double excitations greater than 0.031339 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= 0.455828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203428 5.535550 2 0.231063 6.287538 3 0.455932 12.406550 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= 0.455932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203428 5.535566 2 0.231063 6.287550 3 0.455932 12.406532 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.657439326669987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1647 % Double Excitation Contribution (+/-): 1.0710 % / 0.7643 % ||T1||/||T2|| : 7.3134 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 | 82 | | 0.680731 | | 3 3 | 1 1 | 97 | | 0.680731 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6372 % Double Excitation Contribution (+/-): 0.2298 % / 2.1330 % ||T1||/||T2|| : 6.4283 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 | 82 | | 0.681655 | | 3 3 | 1 1 | 97 | | -0.681655 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.105676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5471 % Double Excitation Contribution (+/-): 0.3619 % / 2.0910 % ||T1||/||T2|| : 6.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.914405 | | 1 1 | 3 3 | 57 | | 0.299687 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.044012 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.044012 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.032442 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.032442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031324 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= 0.231063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203131 5.527473 2 0.231242 6.292408 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= 0.231242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203132 5.527494 2 0.231242 6.292424 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.882128686803469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2677 % Double Excitation Contribution (+/-): 0.9746 % / 0.7577 % ||T1||/||T2|| : 7.5317 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 | 82 | | 0.681097 | | 3 3 | 1 1 | 97 | | 0.681097 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.075809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7706 % Double Excitation Contribution (+/-): 0.2277 % / 2.0017 % ||T1||/||T2|| : 6.6223 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 | 82 | | 0.682147 | | 3 3 | 1 1 | 97 | | -0.682147 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.100666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029863 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203104 5.526753 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.910266555744840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2777 % Double Excitation Contribution (+/-): 0.9655 % / 0.7568 % ||T1||/||T2|| : 7.5540 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 | 82 | | 0.681130 | | 3 3 | 1 1 | 97 | | 0.681130 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.075326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026247 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.522823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2515245070 6.8443299969 2 0.4161191577 11.3231782770 3 0.5203037932 14.1581864225 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.861846505921605 @@ 2 2 -112.697251855184419 @@ 2 3 -112.593067219679455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5763 % Double Excitation Contribution : 7.4237 % ||T1||/||T2|| : 3.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062623 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.141405 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192433 Printed all double excitations greater than 0.054493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4074 % Double Excitation Contribution : 46.5926 % ||T1||/||T2|| : 1.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.703616 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.490726 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.247771 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.293659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146161 Printed all double excitations greater than 0.136518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5367 % Double Excitation Contribution : 34.4633 % ||T1||/||T2|| : 1.3790 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 | 46 | | 0.762657 | | 1 2 | 3 1 | 48 | | 0.178228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.141987 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.367098 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.303568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.161910 Printed all double excitations greater than 0.117411 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= 0.520304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251540 6.844762 2 0.416177 11.324742 3 0.520335 14.159028 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.593036276087062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5798 % Double Excitation Contribution : 7.4202 % ||T1||/||T2|| : 3.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062616 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.141357 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4327 % Double Excitation Contribution : 46.5673 % ||T1||/||T2|| : 1.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.703773 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.490597 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.247643 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.293605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146195 Printed all double excitations greater than 0.136480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7118 % Double Excitation Contribution : 34.2882 % ||T1||/||T2|| : 1.3844 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 | 46 | | 0.763990 | | 1 2 | 3 1 | 48 | | 0.178420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.142171 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.365807 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.302441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.162126 Printed all double excitations greater than 0.117112 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= 0.416177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252164 6.861727 2 0.418391 11.385010 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= 0.418391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252152 6.861393 2 0.418343 11.383703 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.695027630182437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7199 % Double Excitation Contribution : 7.2801 % ||T1||/||T2|| : 3.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062436 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.139258 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192582 Printed all double excitations greater than 0.053963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4649 % Double Excitation Contribution : 45.5351 % ||T1||/||T2|| : 1.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.710307 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.484930 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.242180 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.291470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.147601 Printed all double excitations greater than 0.134959 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253064 6.886219 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253060 6.886105 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.860311299850935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9063 % Double Excitation Contribution : 7.0937 % ||T1||/||T2|| : 3.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062152 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.136427 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.096385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053268 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.492341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1841666076 5.0114283173 2 0.3720240000 10.1232879996 3 0.4373469047 11.9008146571 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.929204405302229 @@ 2 2 -112.741347012865717 @@ 2 3 -112.676024108164228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3196 % Double Excitation Contribution (+/-): 0.2958 % / 1.3845 % ||T1||/||T2|| : 7.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959380 | | 2 1 | 2 3 | 32 | | -0.205717 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031334 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048892 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.026092 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4567 % Double Excitation Contribution (+/-): 1.2859 % / 7.2574 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.913702 | | 2 1 | 2 2 | 17 | | 0.201952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.072448 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.092044 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.155681 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.148056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5916 % Double Excitation Contribution (+/-): 11.9207 % / 62.4877 % ||T1||/||T2|| : 0.5865 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 | 46 | | -0.103374 | | 2 1 | 1 2 | 16 | | -0.432223 | | 2 1 | 1 3 | 31 | | -0.108286 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.455513 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.307897 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.554704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.101176 Printed all double excitations greater than 0.172521 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= 0.437347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184569 5.022374 2 0.372630 10.139780 3 0.439016 11.946245 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= 0.439016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184560 5.022144 2 0.372636 10.139937 3 0.438971 11.945015 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.674399789679299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3343 % Double Excitation Contribution (+/-): 0.2931 % / 1.3725 % ||T1||/||T2|| : 7.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959479 | | 2 1 | 2 3 | 32 | | -0.206045 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031018 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048541 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.025988 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7369 % Double Excitation Contribution (+/-): 1.2238 % / 7.0393 % ||T1||/||T2|| : 3.3320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.915699 | | 2 1 | 2 2 | 17 | | 0.202222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.071013 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.089426 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.152908 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.145530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1628 % Double Excitation Contribution (+/-): 12.0126 % / 62.8247 % ||T1||/||T2|| : 0.5799 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 | 46 | | -0.107360 | | 2 1 | 1 2 | 16 | | -0.425548 | | 2 1 | 1 3 | 31 | | -0.108955 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.455059 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.309080 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.556948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.100325 Printed all double excitations greater than 0.173017 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= 0.372636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185017 5.034567 2 0.373298 10.157958 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= 0.373298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185014 5.034484 2 0.373301 10.158048 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.740069593229393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3507 % Double Excitation Contribution (+/-): 0.2903 % / 1.3590 % ||T1||/||T2|| : 7.7222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959595 | | 2 1 | 2 3 | 32 | | -0.206404 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.030677 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.048152 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.025833 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0393 % Double Excitation Contribution (+/-): 1.1596 % / 6.8011 % ||T1||/||T2|| : 3.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.917850 | | 2 1 | 2 2 | 17 | | 0.202547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.069494 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.086631 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.149872 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.142614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191874 Printed all double excitations greater than 0.056429 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186178 5.066153 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186173 5.066036 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.927197619008965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3929 % Double Excitation Contribution (+/-): 0.2831 % / 1.3239 % ||T1||/||T2|| : 7.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959864 | | 2 1 | 2 3 | 32 | | -0.207310 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.029829 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.047168 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.025435 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025354 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.522823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2515245070 6.8443299969 2 0.4161191577 11.3231782770 3 0.5203037932 14.1581864225 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.861846505921619 @@ 3 2 -112.697251855184433 @@ 3 3 -112.593067219679440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5763 % Double Excitation Contribution : 7.4237 % ||T1||/||T2|| : 3.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062623 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101224 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.141405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192433 Printed all double excitations greater than 0.054493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4074 % Double Excitation Contribution : 46.5926 % ||T1||/||T2|| : 1.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.703616 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.247771 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.490726 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.293659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146161 Printed all double excitations greater than 0.136518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5367 % Double Excitation Contribution : 34.4633 % ||T1||/||T2|| : 1.3790 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 | 52 | | 0.762657 | | 1 3 | 3 1 | 54 | | 0.178228 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.141987 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.303568 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.367098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.161910 Printed all double excitations greater than 0.117411 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= 0.520304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251540 6.844762 2 0.416177 11.324742 3 0.520335 14.159028 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.593036276087048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5798 % Double Excitation Contribution : 7.4202 % ||T1||/||T2|| : 3.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062616 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101174 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.141357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4327 % Double Excitation Contribution : 46.5673 % ||T1||/||T2|| : 1.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.703773 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.247643 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.490597 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.293605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146195 Printed all double excitations greater than 0.136480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7118 % Double Excitation Contribution : 34.2882 % ||T1||/||T2|| : 1.3844 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 | 52 | | 0.763990 | | 1 3 | 3 1 | 54 | | 0.178420 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.142171 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.302441 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.365807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.162126 Printed all double excitations greater than 0.117112 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= 0.416177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252164 6.861727 2 0.418391 11.385010 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= 0.418391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252152 6.861393 2 0.418343 11.383703 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.695027630182437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7199 % Double Excitation Contribution : 7.2801 % ||T1||/||T2|| : 3.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062436 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099110 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.139258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192582 Printed all double excitations greater than 0.053963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4649 % Double Excitation Contribution : 45.5351 % ||T1||/||T2|| : 1.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.710307 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.242180 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.484930 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.291470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.147601 Printed all double excitations greater than 0.134959 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253064 6.886219 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253060 6.886105 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.860311299850949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9063 % Double Excitation Contribution : 7.0937 % ||T1||/||T2|| : 3.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.062152 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.096385 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.136427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.492341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1841666076 5.0114283173 2 0.3720240000 10.1232879996 3 0.4373469047 11.9008146571 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.929204405302244 @@ 3 2 -112.741347012865731 @@ 3 3 -112.676024108164242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3196 % Double Excitation Contribution (+/-): 0.2958 % / 1.3845 % ||T1||/||T2|| : 7.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959380 | | 3 1 | 2 3 | 32 | | -0.205717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048892 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.026092 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031334 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4567 % Double Excitation Contribution (+/-): 1.2859 % / 7.2574 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.913702 | | 3 1 | 2 2 | 17 | | 0.201952 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.072448 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.155681 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.092044 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.148056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5916 % Double Excitation Contribution (+/-): 11.9207 % / 62.4877 % ||T1||/||T2|| : 0.5865 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 | 52 | | -0.103374 | | 3 1 | 1 2 | 16 | | -0.432223 | | 3 1 | 1 3 | 31 | | -0.108286 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.455513 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.307897 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.554704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.101176 Printed all double excitations greater than 0.172521 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= 0.437347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184569 5.022374 2 0.372630 10.139780 3 0.439016 11.946245 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= 0.439016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184560 5.022144 2 0.372636 10.139937 3 0.438971 11.945015 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.674399789679313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3343 % Double Excitation Contribution (+/-): 0.2931 % / 1.3725 % ||T1||/||T2|| : 7.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959479 | | 3 1 | 2 3 | 32 | | -0.206045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048541 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.025988 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031018 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7369 % Double Excitation Contribution (+/-): 1.2238 % / 7.0393 % ||T1||/||T2|| : 3.3320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.915699 | | 3 1 | 2 2 | 17 | | 0.202222 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.071013 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.152908 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.089426 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.145530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1628 % Double Excitation Contribution (+/-): 12.0126 % / 62.8247 % ||T1||/||T2|| : 0.5799 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 | 52 | | -0.107360 | | 3 1 | 1 2 | 16 | | -0.425548 | | 3 1 | 1 3 | 31 | | -0.108955 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.455059 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.309080 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.556948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.100325 Printed all double excitations greater than 0.173017 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= 0.372636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185017 5.034567 2 0.373298 10.157958 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= 0.373298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185014 5.034484 2 0.373301 10.158048 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.740069593229393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3507 % Double Excitation Contribution (+/-): 0.2903 % / 1.3590 % ||T1||/||T2|| : 7.7222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959595 | | 3 1 | 2 3 | 32 | | -0.206404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.048152 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.025833 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.030677 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0393 % Double Excitation Contribution (+/-): 1.1596 % / 6.8011 % ||T1||/||T2|| : 3.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.917850 | | 3 1 | 2 2 | 17 | | 0.202547 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.069494 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.149872 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.086631 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.142614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191874 Printed all double excitations greater than 0.056429 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186178 5.066153 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186173 5.066036 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.927197619008979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3929 % Double Excitation Contribution (+/-): 0.2831 % / 1.3239 % ||T1||/||T2|| : 7.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959864 | | 3 1 | 2 3 | 32 | | -0.207310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.047168 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.025435 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.029829 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025354 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.614632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2520638165 6.8590053566 2 0.2558487409 6.9619983892 3 0.5195460778 14.1375679382 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.861307196360784 @@ 4 2 -112.857522271941150 @@ 4 3 -112.593824935061079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3102 % Double Excitation Contribution : 10.6898 % ||T1||/||T2|| : 2.8904 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 | 34 | | -0.653364 | | 3 2 | 1 1 | 19 | | 0.653364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128489 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.128489 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.128489 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.189008 Printed all double excitations greater than 0.065391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4228 % Double Excitation Contribution : 13.5772 % ||T1||/||T2|| : 2.5229 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 | 34 | | 0.643222 | | 3 2 | 1 1 | 19 | | 0.643222 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.149320 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.135808 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.149320 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.135808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.185928 Printed all double excitations greater than 0.073695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4672 % Double Excitation Contribution : 98.5328 % ||T1||/||T2|| : 0.1220 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 | 34 | | 0.044218 | | 3 2 | 1 1 | 19 | | 0.044218 | | 4 1 | 1 2 | 7 | | -0.025635 | | 4 1 | 1 3 | 13 | | 0.096368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.914996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.024226 Printed all double excitations greater than 0.198527 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= 0.519546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252361 6.867104 2 0.256291 6.974033 3 0.523352 14.241138 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= 0.523352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252342 6.866582 2 0.256268 6.973407 3 0.523206 14.237153 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= 0.523206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252343 6.866600 2 0.256269 6.973429 3 0.523211 14.237306 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.590159633886202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6208 % Double Excitation Contribution : 10.3792 % ||T1||/||T2|| : 2.9385 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 | 34 | | -0.654523 | | 3 2 | 1 1 | 19 | | 0.654523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125923 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.125923 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.125923 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.125923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.189337 Printed all double excitations greater than 0.064433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7461 % Double Excitation Contribution : 13.2539 % ||T1||/||T2|| : 2.5583 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 | 34 | | 0.644443 | | 3 2 | 1 1 | 19 | | 0.644443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.146991 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.133606 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.146991 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.133606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.186275 Printed all double excitations greater than 0.072812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4832 % Double Excitation Contribution : 98.5168 % ||T1||/||T2|| : 0.1227 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 | 34 | | 0.043576 | | 3 2 | 1 1 | 19 | | 0.043576 | | 4 1 | 1 2 | 7 | | -0.025707 | | 4 1 | 1 3 | 13 | | 0.097744 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.915106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.024357 Printed all double excitations greater than 0.198511 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= 0.256269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253136 6.888170 2 0.257361 7.003136 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= 0.257361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253132 6.888068 2 0.257356 7.003013 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.856015014323887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2966 % Double Excitation Contribution : 9.7034 % ||T1||/||T2|| : 3.0505 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 | 34 | | -0.657036 | | 3 2 | 1 1 | 19 | | 0.657036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.120244 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.120244 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.120244 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.120244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4626 % Double Excitation Contribution : 12.5374 % ||T1||/||T2|| : 2.6412 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 | 34 | | 0.647143 | | 3 2 | 1 1 | 19 | | 0.647143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.141783 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.128679 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141783 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.187043 Printed all double excitations greater than 0.070816 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253146 6.888461 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.860224725218472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2966 % Double Excitation Contribution : 9.7034 % ||T1||/||T2|| : 3.0505 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 | 34 | | -0.657036 | | 3 2 | 1 1 | 19 | | 0.657036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.120244 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.120244 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.120244 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.120244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062300 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.571733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2310180975 6.2863222112 2 0.2460898983 6.6964467740 3 0.4736779387 12.8894323813 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.882352915348349 @@ 4 2 -112.867281114532062 @@ 4 3 -112.639693074190021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5463 % Double Excitation Contribution (+/-): 0.2309 % / 2.2228 % ||T1||/||T2|| : 6.3051 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 | 34 | | 0.681320 | | 3 2 | 1 1 | 19 | | 0.681320 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061196 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047817 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061196 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197531 Printed all double excitations greater than 0.031329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6089 % Double Excitation Contribution (+/-): 0.2510 % / 3.1401 % ||T1||/||T2|| : 5.3375 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 | 34 | | 0.679771 | | 3 2 | 1 1 | 19 | | -0.679771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.073278 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.052705 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.073278 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.052705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7033 % Double Excitation Contribution (+/-): 7.9465 % / 90.3502 % ||T1||/||T2|| : 0.1316 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 | 34 | | 0.089586 | | 3 2 | 1 1 | 19 | | -0.089586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.201980 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.256705 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.862646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.026102 Printed all double excitations greater than 0.198289 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= 0.473678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231057 6.287367 2 0.246400 6.704892 3 0.477749 13.000206 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= 0.477749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231075 6.287878 2 0.246415 6.705304 3 0.477587 12.995797 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= 0.477587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231075 6.287858 2 0.246415 6.705288 3 0.477593 12.995973 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.635777784442581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6248 % Double Excitation Contribution (+/-): 0.2300 % / 2.1453 % ||T1||/||T2|| : 6.4110 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 | 34 | | 0.681610 | | 3 2 | 1 1 | 19 | | 0.681610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059700 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046434 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059700 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7050 % Double Excitation Contribution (+/-): 0.2491 % / 3.0459 % ||T1||/||T2|| : 5.4175 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 | 34 | | 0.680127 | | 3 2 | 1 1 | 19 | | -0.680127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.071815 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051397 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.071815 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.051397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6602 % Double Excitation Contribution (+/-): 7.9312 % / 90.4087 % ||T1||/||T2|| : 0.1299 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 | 34 | | 0.088479 | | 3 2 | 1 1 | 19 | | -0.088479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.203190 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.256421 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.863251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.025770 Printed all double excitations greater than 0.198333 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= 0.246415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231228 6.292025 2 0.247072 6.723184 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= 0.247072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231230 6.292084 2 0.247074 6.723234 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 -112.866296717967657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7629 % Double Excitation Contribution (+/-): 0.2278 % / 2.0093 % ||T1||/||T2|| : 6.6106 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 | 34 | | 0.682119 | | 3 2 | 1 1 | 19 | | 0.682119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057000 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043959 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.057000 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8775 % Double Excitation Contribution (+/-): 0.2455 % / 2.8770 % ||T1||/||T2|| : 5.5700 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 | 34 | | 0.680766 | | 3 2 | 1 1 | 19 | | -0.680766 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.069128 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049031 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.069128 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.049031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035341 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231237 6.292277 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.882134062720027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7701 % Double Excitation Contribution (+/-): 0.2277 % / 2.0022 % ||T1||/||T2|| : 6.6215 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 | 34 | | 0.682145 | | 3 2 | 1 1 | 19 | | 0.682145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056862 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043824 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056862 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029866 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6998364385 Total MP2 energy: -113.0907296956 Total CC2 energy: -113.1113802782 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2809702 | 7.64559 | 61665.837 | 95.01 | | ^1A1 | 2 | 0.3694561 | 10.05341 | 81086.238 | 91.49 | | ^1A1 | 3 | 0.5220312 | 14.20519 | 114572.604 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2163632 | 5.88754 | 47486.231 | 98.67 | | ^3A1 | 2 | 0.2449264 | 6.66479 | 53755.135 | 98.45 | | ^3A1 | 3 | 0.4659765 | 12.67987 | 102270.016 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2590835 | 7.05002 | 56862.247 | 94.93 | | ^1B1 | 2 | 0.4635417 | 12.61361 | 101735.639 | 90.22 | | ^1B1 | 3 | 0.5336928 | 14.52252 | 117132.020 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1948836 | 5.30305 | 42772.000 | 98.99 | | ^3B1 | 2 | 0.3859516 | 10.50228 | 84706.577 | 97.52 | | ^3B1 | 3 | 0.5087845 | 13.84473 | 111665.294 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2590835 | 7.05002 | 56862.247 | 94.93 | | ^1B2 | 2 | 0.4635417 | 12.61361 | 101735.639 | 90.22 | | ^1B2 | 3 | 0.5336928 | 14.52252 | 117132.020 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1948836 | 5.30305 | 42772.000 | 98.99 | | ^3B2 | 2 | 0.3859516 | 10.50228 | 84706.577 | 97.52 | | ^3B2 | 3 | 0.5087845 | 13.84473 | 111665.294 | 98.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2694972 | 7.33339 | 59147.791 | 94.20 | | ^1A2 | 2 | 0.2809701 | 7.64558 | 61665.799 | 93.17 | | ^1A2 | 3 | 0.6548237 | 17.81866 | 143717.195 | 91.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2449252 | 6.66475 | 53754.865 | 98.45 | | ^3A2 | 2 | 0.2678403 | 7.28830 | 58784.147 | 98.09 | | ^3A2 | 3 | 0.6545009 | 17.80987 | 143646.339 | 97.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8304100500 2 ^1A1 -112.7419241916 3 ^1A1 -112.5893490804 1 ^3A1 -112.8950170880 2 ^3A1 -112.8664538610 3 ^3A1 -112.6454037941 1 ^1B1 -112.8522968167 2 ^1B1 -112.6478385950 3 ^1B1 -112.5776875197 1 ^3B1 -112.9164967028 2 ^3B1 -112.7254287118 3 ^3B1 -112.6025957568 1 ^1B2 -112.8522968167 2 ^1B2 -112.6478385950 3 ^1B2 -112.5776875197 1 ^3B2 -112.9164967028 2 ^3B2 -112.7254287118 3 ^3B2 -112.6025957568 1 ^1A2 -112.8418831086 2 ^1A2 -112.8304102197 3 ^1A2 -112.4565565486 1 ^3A2 -112.8664550899 2 ^3A2 -112.8435399950 3 ^3A2 -112.4568793953 Total SCF energy: -112.6998364385 Total RSTAR energy: -113.1113802782 Total CCSD energy: -113.0835289362 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2525296 | 6.87168 | 55423.846 | 93.06 | | ^1A1 | 2 | 0.3932979 | 10.70218 | 86318.909 | 92.26 | | ^1A1 | 3 | 0.5319516 | 14.47514 | 116749.872 | 92.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1930141 | 5.25218 | 42361.701 | 98.72 | | ^3A1 | 2 | 0.2232518 | 6.07499 | 48998.109 | 98.39 | | ^3A1 | 3 | 0.4676890 | 12.72647 | 102645.871 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2544205 | 6.92313 | 55838.852 | 94.60 | | ^1B1 | 2 | 0.4475936 | 12.17964 | 98235.434 | 75.66 | | ^1B1 | 3 | 0.5228230 | 14.22674 | 114746.374 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1870348 | 5.08948 | 41049.404 | 98.83 | | ^3B1 | 2 | 0.3823390 | 10.40397 | 83913.700 | 97.00 | | ^3B1 | 3 | 0.4923410 | 13.39728 | 108056.364 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2544205 | 6.92313 | 55838.852 | 94.60 | | ^1B2 | 2 | 0.4475936 | 12.17964 | 98235.434 | 75.66 | | ^1B2 | 3 | 0.5228230 | 14.22674 | 114746.374 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1870348 | 5.08948 | 41049.404 | 98.83 | | ^3B2 | 2 | 0.3823390 | 10.40397 | 83913.700 | 97.00 | | ^3B2 | 3 | 0.4923410 | 13.39728 | 108056.364 | 97.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2482697 | 6.75576 | 54488.892 | 93.04 | | ^1A2 | 2 | 0.2525292 | 6.87167 | 55423.749 | 90.36 | | ^1A2 | 3 | 0.6146324 | 16.72500 | 134896.215 | 2.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2232530 | 6.07502 | 48998.365 | 98.39 | | ^3A2 | 2 | 0.2416071 | 6.57446 | 53026.628 | 97.67 | | ^3A2 | 3 | 0.5717328 | 15.55764 | 125480.838 | 1.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8309993084 2 ^1A1 -112.6902310456 3 ^1A1 -112.5515773727 1 ^3A1 -112.8905148248 2 ^3A1 -112.8602771226 3 ^3A1 -112.6158399308 1 ^1B1 -112.8291084055 2 ^1B1 -112.6359353632 3 ^1B1 -112.5607059812 1 ^3B1 -112.8964940885 2 ^3B1 -112.7011899852 3 ^3B1 -112.5911879094 1 ^1B2 -112.8291084055 2 ^1B2 -112.6359353632 3 ^1B2 -112.5607059812 1 ^3B2 -112.8964940885 2 ^3B2 -112.7011899852 3 ^3B2 -112.5911879094 1 ^1A2 -112.8352592721 2 ^1A2 -112.8309997546 3 ^1A2 -112.4688965500 1 ^3A2 -112.8602759580 2 ^3A2 -112.8419218389 3 ^3A2 -112.5117961665 Total SCF energy: -112.6998364385 Total RSTAR energy: -113.0835289362 Total CC3 energy: -113.1133710129 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2573608 | 7.00314 | 56484.177 | 91.10 | | ^1A1 | 2 | 0.3878426 | 10.55373 | 85121.617 | 86.94 | | ^1A1 | 3 | 0.5172366 | 14.07472 | 113520.303 | 88.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2031045 | 5.52675 | 44576.275 | 98.28 | | ^3A1 | 2 | 0.2312423 | 6.29242 | 50751.824 | 97.77 | | ^3A1 | 3 | 0.4559317 | 12.40653 | 100065.438 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2530597 | 6.88611 | 55540.187 | 92.91 | | ^1B1 | 2 | 0.4183434 | 11.38370 | 91815.759 | 54.46 | | ^1B1 | 3 | 0.5203347 | 14.15903 | 114200.273 | 65.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1861734 | 5.06604 | 40860.337 | 98.39 | | ^3B1 | 2 | 0.3733014 | 10.15805 | 81930.191 | 92.04 | | ^3B1 | 3 | 0.4389712 | 11.94501 | 96343.047 | 25.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2530597 | 6.88611 | 55540.187 | 92.91 | | ^1B2 | 2 | 0.4183434 | 11.38370 | 91815.759 | 54.46 | | ^1B2 | 3 | 0.5203347 | 14.15903 | 114200.273 | 65.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1861734 | 5.06604 | 40860.337 | 98.39 | | ^3B2 | 2 | 0.3733014 | 10.15805 | 81930.191 | 92.04 | | ^3B2 | 3 | 0.4389712 | 11.94501 | 96343.047 | 25.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2531463 | 6.88846 | 55559.188 | 90.30 | | ^1A2 | 2 | 0.2573560 | 7.00301 | 56483.112 | 87.46 | | ^1A2 | 3 | 0.5232114 | 14.23731 | 114831.623 | 1.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2312370 | 6.29228 | 50750.644 | 97.77 | | ^3A2 | 2 | 0.2470743 | 6.72323 | 54226.539 | 96.88 | | ^3A2 | 3 | 0.4775932 | 12.99597 | 104819.597 | 1.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8560101656 2 ^1A1 -112.7255283834 3 ^1A1 -112.5961344481 1 ^3A1 -112.9102665557 2 ^3A1 -112.8821286868 3 ^3A1 -112.6574393267 1 ^1B1 -112.8603112999 2 ^1B1 -112.6950276302 3 ^1B1 -112.5930362761 1 ^3B1 -112.9271976190 2 ^3B1 -112.7400695932 3 ^3B1 -112.6743997897 1 ^1B2 -112.8603112999 2 ^1B2 -112.6950276302 3 ^1B2 -112.5930362761 1 ^3B2 -112.9271976190 2 ^3B2 -112.7400695932 3 ^3B2 -112.6743997897 1 ^1A2 -112.8602247252 2 ^1A2 -112.8560150143 3 ^1A2 -112.5901596339 1 ^3A2 -112.8821340627 2 ^3A2 -112.8662967180 3 ^3A2 -112.6357777844 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15823.987 1638.704 Date and time (Linux) : Wed Oct 9 15:47:59 2019 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 23 minutes 45 seconds Total wall time used in DALTON: 27 minutes 19 seconds Date and time (Linux) : Wed Oct 9 15:47:59 2019 Host name : nazare050.cluster