************************************************************************ *************** 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 14:40:45 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.20021797 Isotope 1 6 : 0.00000000 0.00000000 -1.59978203 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5997820318 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.052282 0.000000 1.000000 0.000000 IC 15.052282 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33574.91 MHz ( 1.119938 cm-1) @ Nuclear repulsion energy : 17.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00305155 0.00775628 0.02587215 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682295 -11.340570 -1.431530 -0.805597 -0.509604 -0.235305 Huckel EWMO eigenvalues for symmetry : 2 -0.663801 -0.359299 Huckel EWMO eigenvalues for symmetry : 3 -0.663801 -0.359299 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:40:45 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.379031291 1.75D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001669 @ MULPOP C 0.70; O -0.70; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.479511105 1.33D+00 -1.00D-01 5 1 1 0 Virial theorem: -V/T = 2.018862 @ MULPOP C -0.10; O 0.10; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.567194579 1.58D-01 -8.77D-02 5 1 1 0 Virial theorem: -V/T = 2.008322 @ MULPOP C 0.33; O -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.569692042 7.67D-02 -2.50D-03 5 1 1 0 Virial theorem: -V/T = 2.009242 @ MULPOP C 0.38; O -0.38; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.570603064 3.31D-02 -9.11D-04 5 1 1 0 Virial theorem: -V/T = 2.009270 @ MULPOP C 0.37; O -0.37; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.570952346 1.57D-02 -3.49D-04 5 1 1 0 Virial theorem: -V/T = 2.009201 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 7 -112.571014554 1.12D-03 -6.22D-05 5 1 1 0 Virial theorem: -V/T = 2.009199 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 8 -112.571014779 1.63D-04 -2.26D-07 5 1 1 0 Virial theorem: -V/T = 2.009199 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 9 -112.571014783 2.12D-05 -4.02D-09 5 1 1 0 Virial theorem: -V/T = 2.009198 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 10 -112.571014783 2.74D-06 -4.40D-11 5 1 1 0 Virial theorem: -V/T = 2.009198 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 11 -112.571014783 3.82D-07 -8.81D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.571014783387 3.82D-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 -20.65665292 -11.49017615 -1.32063797 -0.79112215 -0.54428604 0.29305469 0.60590017 0.63846059 1.15846546 1.32399096 1.76666941 1.85899755 2.54895481 2.94352276 3.52664548 5.85792276 2 B1 -0.51502156 0.03594030 0.65556780 1.22359323 1.42075030 3.14370792 3 B2 -0.51502156 0.03594030 0.65556780 1.22359323 1.42075030 3.14370792 4 A2 1.32399096 2.94352276 E(LUMO) : 0.03594030 au (symmetry 3) - E(HOMO) : -0.51502156 au (symmetry 3) ------------------------------------------ gap : 0.55096185 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.571014783387 @ Nuclear repulsion: 17.142857142857 @ Electronic energy: -129.713871926245 @ Final gradient norm: 0.000000382106 Date and time (Linux) : Wed Oct 9 14:40:45 2019 Host name : nazare079.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 0.0000 0.9998 -0.0028 0.0212 -0.0010 -0.0236 -0.5944 2 C :s 0.0003 0.0001 0.3129 0.9310 0.3685 0.2550 -2.5176 3 C :s 0.0010 0.0027 -0.0961 -0.1563 0.1591 0.6855 3.5219 4 C :pz 0.0004 0.0026 0.1849 0.0051 -0.6974 0.4960 0.5066 5 C :pz 0.0005 -0.0014 -0.0636 -0.0433 0.1331 0.9473 -0.3857 6 C :dxx -0.0001 -0.0010 -0.0059 -0.0006 0.0040 0.0061 -0.1619 7 C :dyy -0.0001 -0.0010 -0.0059 -0.0006 0.0040 0.0061 -0.1619 8 C :dzz -0.0001 -0.0002 0.0200 0.0109 -0.0311 -0.0127 -0.1901 9 O :s 1.0003 0.0001 -0.0040 -0.0026 -0.0013 0.0392 -0.0233 10 O :s 0.0024 0.0008 0.8794 -0.4030 0.1070 -0.2456 -0.1745 11 O :s -0.0013 -0.0012 -0.0304 -0.0714 0.0685 -0.8965 -0.1003 12 O :pz -0.0017 -0.0004 -0.1050 -0.4124 0.6011 0.4990 -0.0364 13 O :pz 0.0018 0.0009 0.0142 0.0242 0.0081 0.4810 0.1113 14 O :dxx -0.0005 0.0001 -0.0024 -0.0014 0.0015 0.0142 -0.0031 15 O :dyy -0.0005 0.0001 -0.0024 -0.0014 0.0015 0.0142 -0.0031 16 O :dzz -0.0006 -0.0002 0.0059 0.0120 -0.0115 0.0104 -0.0095 Orbital 8 9 10 11 12 13 14 1 C :s 0.2325 -0.0859 -0.0000 0.0098 0.1920 -0.2094 -0.0000 2 C :s 1.0589 -0.2907 -0.0000 0.3178 0.5875 -2.7064 -0.0000 3 C :s -1.5205 -0.1331 0.0000 -0.7416 -1.9915 -0.1376 0.0000 4 C :pz 1.4051 -0.4062 -0.0000 -0.3862 -0.2862 0.0045 -0.0000 5 C :pz -1.9249 0.0032 0.0000 -0.2989 -1.0905 -0.0885 0.0000 6 C :dxx 0.0651 0.0870 -0.4985 -0.2354 0.3525 0.7398 -0.0438 7 C :dyy 0.0651 0.0870 0.4985 -0.2354 0.3525 0.7398 0.0438 8 C :dzz -0.0278 -0.3000 -0.0000 0.1093 -0.6032 0.7992 0.0000 9 O :s -0.0562 0.1392 0.0000 -0.5594 -0.5180 -0.1176 -0.0000 10 O :s -0.1976 0.7644 0.0000 -2.2819 -1.8643 -0.5426 -0.0000 11 O :s 0.9193 -0.5256 -0.0000 3.4237 3.9571 0.7169 0.0000 12 O :pz 0.4832 1.0211 -0.0000 0.8472 -0.4509 0.3048 0.0000 13 O :pz -0.3913 -1.7625 0.0000 -1.4217 -0.6156 -0.1893 -0.0000 14 O :dxx -0.0305 0.0532 -0.0234 -0.0983 -0.0710 -0.0332 0.4999 15 O :dyy -0.0305 0.0532 0.0234 -0.0983 -0.0710 -0.0332 -0.4999 16 O :dzz 0.0285 0.0336 0.0000 -0.1776 -0.1720 0.0130 0.0000 Orbital 15 2 C :s 0.2169 3 C :s -0.4006 4 C :pz -0.7715 5 C :pz -0.1583 6 C :dxx -0.0348 7 C :dyy -0.0348 8 C :dzz -0.5429 9 O :s -0.2885 10 O :s -1.0733 11 O :s 2.0474 13 O :pz -0.8492 14 O :dxx -0.3293 15 O :dyy -0.3293 16 O :dzz 0.6324 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3507 -0.7681 1.5467 -0.0194 0.1304 0.0712 2 C :px -0.0107 -0.2423 -1.7995 -0.2180 -0.3538 0.1092 3 C :dxz -0.0451 0.0115 0.0448 0.3371 -0.9516 0.3825 4 O :px -0.8158 0.4546 0.0503 -1.3301 -0.4914 0.0998 5 O :px -0.0442 0.1360 0.0983 1.5545 0.9767 -0.2627 6 O :dxz 0.0213 0.0078 -0.0195 -0.0172 0.1405 1.0200 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3507 -0.7681 1.5467 -0.0194 0.1304 0.0712 2 C :py -0.0107 -0.2423 -1.7995 -0.2180 -0.3538 0.1092 3 C :dyz -0.0451 0.0115 0.0448 0.3371 -0.9516 0.3825 4 O :py -0.8158 0.4546 0.0503 -1.3301 -0.4914 0.0998 5 O :py -0.0442 0.1360 0.0983 1.5545 0.9767 -0.2627 6 O :dyz 0.0213 0.0078 -0.0195 -0.0172 0.1405 1.0200 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9970 -0.0876 2 O :dxy -0.0468 0.9997 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:40:45 2019 Host name : nazare079.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 -20.6567 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4902 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.9269975860813986 Iter. 1: Coupled cluster CC2 energy : -112.9207236586491803 Iter. 2: Coupled cluster CC2 energy : -112.9491422784630146 Iter. 3: Coupled cluster CC2 energy : -112.9736022658957495 Iter. 4: Coupled cluster CC2 energy : -112.9718247533897397 Iter. 5: Coupled cluster CC2 energy : -112.9714929488902300 Iter. 6: Coupled cluster CC2 energy : -112.9718499401320884 Iter. 7: Coupled cluster CC2 energy : -112.9718322752942044 Iter. 8: Coupled cluster CC2 energy : -112.9718095825962934 Iter. 9: Coupled cluster CC2 energy : -112.9718115880726401 Iter. 10: Coupled cluster CC2 energy : -112.9718138885323526 Iter. 11: Coupled cluster CC2 energy : -112.9718144992529574 Iter. 12: Coupled cluster CC2 energy : -112.9718153226838382 Iter. 13: Coupled cluster CC2 energy : -112.9718154251014113 Iter. 14: Coupled cluster CC2 energy : -112.9718155170396585 Iter. 15: Coupled cluster CC2 energy : -112.9718155293349042 Iter. 16: Coupled cluster CC2 energy : -112.9718155322781996 CC2 energy converged to within 0.10D-07 is -112.971815532278 Final 2-norm of the CC vector function: 2.85240464D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5710147834 Total MP2 energy: -112.9269975861 Total CC2 energy: -112.9718155323 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2294075605 6.2424972695 2 0.2855393059 7.7699197594 3 0.5305745827 14.4376688231 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.742407971776274 @@ 1 2 -112.686276226397752 @@ 1 3 -112.441240949534674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6620 % Double Excitation Contribution : 6.3380 % ||T1||/||T2|| : 3.8442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.678652 | | 3 3 | 1 1 | 39 | | -0.678652 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.124846 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.050443 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.124846 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.050443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193558 Printed all double excitations greater than 0.050351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7624 % Double Excitation Contribution : 11.2376 % ||T1||/||T2|| : 2.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.291513 | | 2 2 | 1 1 | 34 | | 0.616666 | | 3 3 | 1 1 | 39 | | 0.616666 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.127530 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.212068 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.188428 Printed all double excitations greater than 0.067045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2945 % Double Excitation Contribution : 7.7055 % ||T1||/||T2|| : 3.4609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.898640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.078639 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.116203 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.116203 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.056819 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.094745 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.056819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.192140 Printed all double excitations greater than 0.055517 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621612824 4.4126329595 2 0.1920617658 5.2262664999 3 0.4067877680 11.0692582472 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.809654249874342 @@ 1 2 -112.779753766526412 @@ 1 3 -112.565027764269431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2900 % Double Excitation Contribution (+/-): 1.1395 % / 0.5704 % ||T1||/||T2|| : 7.5816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.692597 | | 3 3 | 1 1 | 39 | | 0.692597 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.085701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9570 % Double Excitation Contribution (+/-): 0.3531 % / 1.6899 % ||T1||/||T2|| : 6.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.693370 | | 3 3 | 1 1 | 39 | | -0.693370 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.099860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4923 % Double Excitation Contribution (+/-): 0.4960 % / 1.0117 % ||T1||/||T2|| : 8.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.956062 | | 1 1 | 3 3 | 25 | | 0.232087 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.038971 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.048929 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.038971 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.048929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024558 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287002923 6.2232515234 2 0.4461627776 12.1407067614 3 0.4805687059 13.0769396954 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.743115239953397 @@ 2 2 -112.525652754678944 @@ 2 3 -112.491246826383644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6441 % Double Excitation Contribution : 6.3559 % ||T1||/||T2|| : 3.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080021 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109743 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.130522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193540 Printed all double excitations greater than 0.050422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5566 % Double Excitation Contribution : 11.4434 % ||T1||/||T2|| : 2.7819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.500276 | | 2 1 | 1 2 | 6 | | 0.778677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080408 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.084629 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.193760 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.153106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.188209 Printed all double excitations greater than 0.067656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6895 % Double Excitation Contribution : 6.3105 % ||T1||/||T2|| : 3.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.896579 | | 2 1 | 1 2 | 6 | | 0.298963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.120289 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102747 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.066788 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.063322 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.054717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193587 Printed all double excitations greater than 0.050241 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762632682 4.7963675143 2 0.3551202005 9.6633122171 3 0.4349108349 11.8345258259 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.795552264032963 @@ 2 2 -112.616695331756446 @@ 2 3 -112.536904697363582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6034 % Double Excitation Contribution (+/-): 0.4141 % / 0.9825 % ||T1||/||T2|| : 8.4025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.038824 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.050486 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.038272 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.024521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9932 % Double Excitation Contribution (+/-): 0.7813 % / 2.2255 % ||T1||/||T2|| : 5.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.945917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.043631 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.065404 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.063204 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.081847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4029 % Double Excitation Contribution (+/-): 0.3901 % / 1.2070 % ||T1||/||T2|| : 7.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.956962 | | 1 2 | 3 1 | 18 | | 0.214476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.058345 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.044407 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287002923 6.2232515234 2 0.4461627776 12.1407067614 3 0.4805687059 13.0769396954 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.743115239953383 @@ 3 2 -112.525652754678930 @@ 3 3 -112.491246826383644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6441 % Double Excitation Contribution : 6.3559 % ||T1||/||T2|| : 3.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080021 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.130522 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193540 Printed all double excitations greater than 0.050422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5566 % Double Excitation Contribution : 11.4434 % ||T1||/||T2|| : 2.7819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.500276 | | 3 1 | 1 2 | 6 | | 0.778677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080408 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.084629 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.153106 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.193760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.188209 Printed all double excitations greater than 0.067656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6895 % Double Excitation Contribution : 6.3105 % ||T1||/||T2|| : 3.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.896579 | | 3 1 | 1 2 | 6 | | 0.298963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102747 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.120289 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.063322 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.066788 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.054717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193587 Printed all double excitations greater than 0.050241 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762632682 4.7963675143 2 0.3551202005 9.6633122171 3 0.4349108349 11.8345258259 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.795552264032963 @@ 3 2 -112.616695331756446 @@ 3 3 -112.536904697363568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6034 % Double Excitation Contribution (+/-): 0.4141 % / 0.9825 % ||T1||/||T2|| : 8.4025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038272 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.050486 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.024521 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.038824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9932 % Double Excitation Contribution (+/-): 0.7813 % / 2.2255 % ||T1||/||T2|| : 5.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.945917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.043631 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.081847 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.065404 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.063204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4029 % Double Excitation Contribution (+/-): 0.3901 % / 1.2070 % ||T1||/||T2|| : 7.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.956962 | | 1 3 | 3 1 | 20 | | 0.214476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051339 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.058345 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.044407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025276 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172692042 5.9121957916 2 0.2294100351 6.2425646068 3 0.7797037043 21.2168170680 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.754546328110180 @@ 4 2 -112.742405497174573 @@ 4 3 -112.192111827964254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1772 % Double Excitation Contribution : 7.8228 % ||T1||/||T2|| : 3.4327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.673136 | | 3 2 | 1 1 | 7 | | -0.673108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.111011 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.111011 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111015 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.192018 Printed all double excitations greater than 0.055939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6180 % Double Excitation Contribution : 9.3820 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.667522 | | 3 2 | 1 1 | 7 | | 0.667544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.127122 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118482 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118477 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.127118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9022 % Double Excitation Contribution : 14.0978 % ||T1||/||T2|| : 2.4685 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 | 13 | | 0.643799 | | 3 2 | 2 1 | 8 | | 0.643903 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.151154 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.152243 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.151136 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.152223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.185367 Printed all double excitations greater than 0.075094 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920609643 5.2262446918 2 0.2136623391 5.8140480001 3 0.7813040065 21.2603635047 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.779754567960850 @@ 4 2 -112.758153193189784 @@ 4 3 -112.190511525814685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9570 % Double Excitation Contribution (+/-): 0.3531 % / 1.6899 % ||T1||/||T2|| : 6.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.693374 | | 3 2 | 1 1 | 7 | | 0.693365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052136 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.047718 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.047713 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4645 % Double Excitation Contribution (+/-): 0.3852 % / 2.1503 % ||T1||/||T2|| : 6.2000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.692182 | | 3 2 | 1 1 | 7 | | -0.692179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061237 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.052329 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.052323 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3845 % Double Excitation Contribution (+/-): 1.1086 % / 3.5070 % ||T1||/||T2|| : 4.5460 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 | 13 | | 0.679934 | | 3 2 | 2 1 | 8 | | 0.679618 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.075830 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.054139 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.076383 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.054163 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.075865 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.076417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042968 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9718155322781996 Iter. 1: Coupled cluster CCSD energy : -112.8736352465988375 Iter. 2: Coupled cluster CCSD energy : -112.9071688175432229 Iter. 3: Coupled cluster CCSD energy : -112.9172681000872700 Iter. 4: Coupled cluster CCSD energy : -112.9174578952260646 Iter. 5: Coupled cluster CCSD energy : -112.9169152114925367 Iter. 6: Coupled cluster CCSD energy : -112.9165582359884468 Iter. 7: Coupled cluster CCSD energy : -112.9164143503741684 Iter. 8: Coupled cluster CCSD energy : -112.9163931124881515 Iter. 9: Coupled cluster CCSD energy : -112.9163845505476615 Iter. 10: Coupled cluster CCSD energy : -112.9163882512129078 Iter. 11: Coupled cluster CCSD energy : -112.9163860350340229 Iter. 12: Coupled cluster CCSD energy : -112.9163857399211253 Iter. 13: Coupled cluster CCSD energy : -112.9163856992861099 Iter. 14: Coupled cluster CCSD energy : -112.9163856817501568 Iter. 15: Coupled cluster CCSD energy : -112.9163856595780260 Iter. 16: Coupled cluster CCSD energy : -112.9163856645953814 CCSD energy converged to within 0.10D-07 is -112.916385664595 Final 2-norm of the CC vector function: 4.39839792D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9718155323 Total CCSD energy: -112.9163856646 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787935991 4.8652213206 2 0.3075464386 8.3687643032 3 0.5475001100 14.8982358482 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.737592065450102 @@ 1 2 -112.608839225992625 @@ 1 3 -112.368885554594087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9705 % Double Excitation Contribution : 8.0295 % ||T1||/||T2|| : 3.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.672700 | | 3 3 | 1 1 | 39 | | -0.672700 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.150210 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.150210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0906 % Double Excitation Contribution : 8.9094 % ||T1||/||T2|| : 3.1975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.409951 | | 2 2 | 1 1 | 34 | | 0.587489 | | 3 3 | 1 1 | 39 | | 0.587489 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.131148 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.127142 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.131148 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.092395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.190883 Printed all double excitations greater than 0.059697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8378 % Double Excitation Contribution : 34.1622 % ||T1||/||T2|| : 1.3882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.209599 | | 1 1 | 1 3 | 23 | | 0.699866 | | 2 2 | 1 1 | 34 | | -0.213271 | | 3 3 | 1 1 | 39 | | -0.213271 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.288565 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.288565 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.137518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9001 Printed all single excitations greater than 0.162281 Printed all double excitations greater than 0.116897 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1216096589 3.3091671514 2 0.1521420911 4.1399968963 3 0.3899834848 10.6119904416 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.794776005717566 @@ 1 2 -112.764243573462451 @@ 1 3 -112.526402179751088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5554 % Double Excitation Contribution (+/-): 0.7856 % / 0.6590 % ||T1||/||T2|| : 8.2599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.693403 | | 3 3 | 1 1 | 39 | | 0.693403 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.025480 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.025958 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.025480 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.025958 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.067717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0488 % Double Excitation Contribution (+/-): 0.2129 % / 1.7383 % ||T1||/||T2|| : 7.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.693995 | | 3 3 | 1 1 | 39 | | -0.693995 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.099233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4089 % Double Excitation Contribution (+/-): 0.2609 % / 1.3302 % ||T1||/||T2|| : 7.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.949278 | | 1 1 | 3 3 | 25 | | 0.265457 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026551 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.045493 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026551 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.045493 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.031519 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.031519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025228 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2096679603 5.7053554250 2 0.4039952003 10.9932686146 3 0.4385675199 11.9340292853 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.706717704266779 @@ 2 2 -112.512390464284564 @@ 2 3 -112.477818144721539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8615 % Double Excitation Contribution : 6.1385 % ||T1||/||T2|| : 3.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.955465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084489 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074454 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.107227 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.193764 Printed all double excitations greater than 0.049552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4251 % Double Excitation Contribution : 33.5749 % ||T1||/||T2|| : 1.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.509512 | | 2 1 | 1 2 | 6 | | 0.617037 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.184777 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.388719 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.154818 | | 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.119315 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.231603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.163003 Printed all double excitations greater than 0.115888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5482 % Double Excitation Contribution : 18.4518 % ||T1||/||T2|| : 2.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.812381 | | 1 2 | 3 1 | 18 | | 0.202007 | | 2 1 | 1 2 | 6 | | 0.324492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.145168 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.201120 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.112447 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.098451 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.092663 | | 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.091869 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.187124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.180608 Printed all double excitations greater than 0.085911 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1541806936 4.1954700918 2 0.3364749708 9.1559497068 3 0.3870838530 10.5330874452 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.762204970977692 @@ 2 2 -112.579910693819414 @@ 2 3 -112.529301811605052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5890 % Double Excitation Contribution (+/-): 0.2298 % / 1.1812 % ||T1||/||T2|| : 8.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027843 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044764 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.023772 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042238 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027706 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.026578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6827 % Double Excitation Contribution (+/-): 0.4608 % / 4.8565 % ||T1||/||T2|| : 4.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.232344 | | 2 1 | 1 2 | 6 | | 0.918888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.059033 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049446 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.055165 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.114499 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.077820 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.116957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5059 % Double Excitation Contribution (+/-): 0.3287 % / 3.1654 % ||T1||/||T2|| : 5.2554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.935615 | | 1 2 | 3 1 | 18 | | 0.239933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079176 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051350 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.059761 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053858 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.039888 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.066532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2096679603 5.7053554250 2 0.4039952003 10.9932686146 3 0.4385675199 11.9340292853 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.706717704266779 @@ 3 2 -112.512390464284564 @@ 3 3 -112.477818144721539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8615 % Double Excitation Contribution : 6.1385 % ||T1||/||T2|| : 3.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.955465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084489 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107227 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.074454 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.193764 Printed all double excitations greater than 0.049552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4251 % Double Excitation Contribution : 33.5749 % ||T1||/||T2|| : 1.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.509512 | | 3 1 | 1 2 | 6 | | 0.617037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.184777 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.154818 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.388719 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.231603 | | 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.119315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.163003 Printed all double excitations greater than 0.115888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5482 % Double Excitation Contribution : 18.4518 % ||T1||/||T2|| : 2.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.812381 | | 1 3 | 3 1 | 20 | | 0.202007 | | 3 1 | 1 2 | 6 | | 0.324492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.145168 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.112447 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.201120 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.187124 | | 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.091869 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.092663 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.098451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.180608 Printed all double excitations greater than 0.085911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1541806936 4.1954700918 2 0.3364749708 9.1559497068 3 0.3870838530 10.5330874452 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.762204970977692 @@ 3 2 -112.579910693819414 @@ 3 3 -112.529301811605052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5890 % Double Excitation Contribution (+/-): 0.2298 % / 1.1812 % ||T1||/||T2|| : 8.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971477 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.044764 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.023772 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042238 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.026578 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027843 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6827 % Double Excitation Contribution (+/-): 0.4608 % / 4.8565 % ||T1||/||T2|| : 4.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.232344 | | 3 1 | 1 2 | 6 | | 0.918888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049446 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.059033 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.114499 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.055165 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.116957 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.077820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5059 % Double Excitation Contribution (+/-): 0.3287 % / 3.1654 % ||T1||/||T2|| : 5.2554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.935615 | | 1 3 | 3 1 | 20 | | 0.239933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.059761 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051350 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079176 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.053858 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.066532 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.039888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757180802 4.7815321928 2 0.1787922236 4.8651838897 3 0.5337055269 14.5228661477 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.740667584402132 @@ 4 2 -112.737593441010588 @@ 4 3 -112.382680137685171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0040 % Double Excitation Contribution : 8.9960 % ||T1||/||T2|| : 3.1806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.669099 | | 3 2 | 1 1 | 7 | | -0.669099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.124900 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.124900 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.124900 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.190792 Printed all double excitations greater than 0.059987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8156 % Double Excitation Contribution : 12.1844 % ||T1||/||T2|| : 2.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.657329 | | 3 2 | 1 1 | 7 | | 0.657329 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.153139 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.140417 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.140417 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.153139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.187420 Printed all double excitations greater than 0.069812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6574 % Double Excitation Contribution : 99.3426 % ||T1||/||T2|| : 0.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.019400 | | 3 2 | 1 1 | 7 | | 0.019400 | | 4 1 | 1 3 | 5 | | -0.075209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.203096 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.935972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.016216 Printed all double excitations greater than 0.199342 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1521469912 4.1401302352 2 0.1678590949 4.5676783251 3 0.4864366228 13.2366138368 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.764238673349766 @@ 4 2 -112.748526569671071 @@ 4 3 -112.429949041796121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0491 % Double Excitation Contribution (+/-): 0.2129 % / 1.7380 % ||T1||/||T2|| : 7.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.693995 | | 3 2 | 1 1 | 7 | | 0.693995 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055717 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.043502 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043502 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.055717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2445 % Double Excitation Contribution (+/-): 0.2028 % / 2.5527 % ||T1||/||T2|| : 5.9406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.691739 | | 3 2 | 1 1 | 7 | | -0.691739 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.070981 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.051661 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051661 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.070981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4254 % Double Excitation Contribution (+/-): 7.1662 % / 92.4084 % ||T1||/||T2|| : 0.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.045664 | | 3 2 | 1 1 | 7 | | -0.045664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.205557 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.253241 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.894870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.013045 Printed all double excitations greater than 0.199574 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9163856645953814 Iter. 1: Coupled cluster CC3 energy : -112.9594264775010544 Iter. 2: Coupled cluster CC3 energy : -112.9523453726360742 Iter. 3: Coupled cluster CC3 energy : -112.9551638344157283 Iter. 4: Coupled cluster CC3 energy : -112.9561685379118927 Iter. 5: Coupled cluster CC3 energy : -112.9561280911212720 Iter. 6: Coupled cluster CC3 energy : -112.9562075767054239 Iter. 7: Coupled cluster CC3 energy : -112.9562074419400659 Iter. 8: Coupled cluster CC3 energy : -112.9562121020629775 Iter. 9: Coupled cluster CC3 energy : -112.9562115958091510 Iter. 10: Coupled cluster CC3 energy : -112.9562119009041652 Iter. 11: Coupled cluster CC3 energy : -112.9562118627413412 Iter. 12: Coupled cluster CC3 energy : -112.9562120190442016 Iter. 13: Coupled cluster CC3 energy : -112.9562120430395424 Iter. 14: Coupled cluster CC3 energy : -112.9562120541294945 Iter. 15: Coupled cluster CC3 energy : -112.9562120555326885 CC3 energy converged to within 0.10D-07 is -112.956212055533 Final 2-norm of the CC vector function: 1.80762388D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9163856646 Total CC3 energy: -112.9562120555 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1921974155 5.2299577186 2 0.3133954660 8.5279244360 3 0.4531587923 12.3310780042 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.764014639987693 @@ 1 2 -112.642816589495638 @@ 1 3 -112.503053263274992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7436 % Double Excitation Contribution : 12.2564 % ||T1||/||T2|| : 2.6756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.657006 | | 3 3 | 1 1 | 39 | | -0.657006 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.197269 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.197269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.187343 Printed all double excitations greater than 0.070018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4762 % Double Excitation Contribution : 25.5238 % ||T1||/||T2|| : 1.7082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.425697 | | 2 2 | 1 1 | 34 | | 0.504658 | | 3 3 | 1 1 | 39 | | 0.504658 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.227336 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.287029 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.227336 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.145135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.172599 Printed all double excitations greater than 0.101042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5611 % Double Excitation Contribution : 76.4389 % ||T1||/||T2|| : 0.5552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.447133 | | 2 2 | 1 1 | 34 | | 0.097307 | | 3 3 | 1 1 | 39 | | 0.097307 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.227433 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.747048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9103 Printed all single excitations greater than 0.097080 Printed all double excitations greater than 0.174859 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= 0.453159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193054 5.253254 2 0.310327 8.444415 3 0.464832 12.648721 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= 0.464832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192954 5.250549 2 0.310591 8.451615 3 0.463607 12.615383 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= 0.463607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192958 5.250644 2 0.310564 8.450877 3 0.463731 12.618773 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= 0.463731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192957 5.250634 2 0.310563 8.450841 3 0.463723 12.618551 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.492488822583212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2576 % Double Excitation Contribution : 11.7424 % ||T1||/||T2|| : 2.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.658986 | | 3 3 | 1 1 | 39 | | -0.658986 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.191637 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.191637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.187891 Printed all double excitations greater than 0.068534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1819 % Double Excitation Contribution : 21.8181 % ||T1||/||T2|| : 1.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.419064 | | 2 2 | 1 1 | 34 | | 0.525954 | | 3 3 | 1 1 | 39 | | 0.525954 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.211416 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.248008 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.211416 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.148982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.176841 Printed all double excitations greater than 0.093420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9447 % Double Excitation Contribution : 79.0553 % ||T1||/||T2|| : 0.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.426261 | | 2 2 | 1 1 | 34 | | 0.093970 | | 3 3 | 1 1 | 39 | | 0.093970 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.223121 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.223121 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.757207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.091531 Printed all double excitations greater than 0.177826 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= 0.310563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194170 5.283633 2 0.308437 8.392989 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= 0.308437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194190 5.284170 2 0.308426 8.392704 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.647785855156201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9899 % Double Excitation Contribution : 11.0101 % ||T1||/||T2|| : 2.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.661797 | | 3 3 | 1 1 | 39 | | -0.661797 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.183462 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.183462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188669 Printed all double excitations greater than 0.066363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9205 % Double Excitation Contribution : 18.0795 % ||T1||/||T2|| : 2.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.411774 | | 2 2 | 1 1 | 34 | | 0.546804 | | 3 3 | 1 1 | 39 | | 0.546804 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.192587 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.206514 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.192587 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.148997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.181020 Printed all double excitations greater than 0.085040 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194959 5.305112 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194958 5.305072 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 -112.761254242232440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3966 % Double Excitation Contribution : 10.6034 % ||T1||/||T2|| : 2.9036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.663354 | | 3 3 | 1 1 | 39 | | -0.663354 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.178810 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.178810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.189100 Printed all double excitations greater than 0.065126 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.389983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445603469 3.9336871411 2 0.1717728611 4.6741773198 3 0.3837061470 10.4411753898 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.811651708629938 @@ 1 2 -112.784439194450357 @@ 1 3 -112.572505908531113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6362 % Double Excitation Contribution (+/-): 1.6230 % / 0.7408 % ||T1||/||T2|| : 6.4269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.690173 | | 3 3 | 1 1 | 39 | | 0.690173 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.108018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7576 % Double Excitation Contribution (+/-): 0.2192 % / 3.0232 % ||T1||/||T2|| : 5.4627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689435 | | 3 3 | 1 1 | 39 | | -0.689435 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.143178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8646 % Double Excitation Contribution (+/-): 0.3163 % / 1.8191 % ||T1||/||T2|| : 6.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.949334 | | 1 1 | 3 3 | 25 | | 0.246498 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.053034 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.053034 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.039985 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.039985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029226 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= 0.383706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144525 3.932715 2 0.171775 4.674233 3 0.383768 10.442855 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.572444190422516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6470 % Double Excitation Contribution (+/-): 1.6125 % / 0.7405 % ||T1||/||T2|| : 6.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.690212 | | 3 3 | 1 1 | 39 | | 0.690212 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.107587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7709 % Double Excitation Contribution (+/-): 0.2190 % / 3.0101 % ||T1||/||T2|| : 5.4743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689485 | | 3 3 | 1 1 | 39 | | -0.689485 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.142775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8662 % Double Excitation Contribution (+/-): 0.3159 % / 1.8179 % ||T1||/||T2|| : 6.7723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.949345 | | 1 1 | 3 3 | 25 | | 0.246515 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.053002 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.053002 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.039968 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.039968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029215 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= 0.171775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143602 3.907621 2 0.171868 4.676766 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.784344068002895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9227 % Double Excitation Contribution (+/-): 1.3389 % / 0.7384 % ||T1||/||T2|| : 6.8657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.691231 | | 3 3 | 1 1 | 39 | | 0.691231 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.095389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1272 % Double Excitation Contribution (+/-): 0.2183 % / 2.6546 % ||T1||/||T2|| : 5.8146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.690821 | | 3 3 | 1 1 | 39 | | -0.690821 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.131065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033899 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143523 3.905458 Converged root to diff. 0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.812689124738668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9494 % Double Excitation Contribution (+/-): 1.3127 % / 0.7380 % ||T1||/||T2|| : 6.9112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.691331 | | 3 3 | 1 1 | 39 | | 0.691331 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.094156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028640 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.438568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130987239 5.7987112497 2 0.3637716894 9.8987312038 3 0.4374314358 11.9031148660 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.743113331669676 @@ 2 2 -112.592440366175907 @@ 2 3 -112.518780619698632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1586 % Double Excitation Contribution : 8.8414 % ||T1||/||T2|| : 3.2110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093659 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107426 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.145002 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190954 Printed all double excitations greater than 0.059469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5910 % Double Excitation Contribution : 65.4090 % ||T1||/||T2|| : 0.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.138719 | | 2 1 | 1 2 | 6 | | 0.561660 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.579713 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.279557 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.379301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117628 Printed all double excitations greater than 0.161752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7701 % Double Excitation Contribution : 29.2299 % ||T1||/||T2|| : 1.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.815242 | | 1 2 | 3 1 | 18 | | 0.189266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.175070 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.328003 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.165846 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.246256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.168250 Printed all double excitations greater than 0.108129 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= 0.437431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213108 5.798959 2 0.363823 9.900139 3 0.437445 11.903480 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.518767217325774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1622 % Double Excitation Contribution : 8.8378 % ||T1||/||T2|| : 3.2117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093653 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107402 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.144972 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190958 Printed all double excitations greater than 0.059457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6043 % Double Excitation Contribution : 65.3957 % ||T1||/||T2|| : 0.7274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.138846 | | 2 1 | 1 2 | 6 | | 0.561744 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.579647 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.279486 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.379260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117651 Printed all double excitations greater than 0.161735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7668 % Double Excitation Contribution : 29.2332 % ||T1||/||T2|| : 1.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.815227 | | 1 2 | 3 1 | 18 | | 0.189264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.175065 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.328012 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.165850 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.246300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.168246 Printed all double excitations greater than 0.108135 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= 0.363823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213628 5.813122 2 0.366675 9.977728 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= 0.366675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213608 5.812574 2 0.366569 9.974850 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= 0.366569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213609 5.812597 2 0.366574 9.974973 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.589638546128597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4207 % Double Excitation Contribution : 8.5793 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.945884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093363 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.104806 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.142393 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.098909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4168 % Double Excitation Contribution : 64.5832 % ||T1||/||T2|| : 0.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.147568 | | 2 1 | 1 2 | 6 | | 0.566552 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.573666 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.271153 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.379661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.119024 Printed all double excitations greater than 0.160727 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214676 5.841631 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214669 5.841451 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.741542690565595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8485 % Double Excitation Contribution : 8.1515 % ||T1||/||T2|| : 3.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.947986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092783 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.100384 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137867 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.094122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191675 Printed all double excitations greater than 0.057102 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.387084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558897247 4.2419751938 2 0.3179404036 8.6515984790 3 0.3690919095 10.0435017579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.800322330810587 @@ 2 2 -112.638271651905342 @@ 2 3 -112.587120146044555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8242 % Double Excitation Contribution (+/-): 0.3684 % / 1.8074 % ||T1||/||T2|| : 6.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042570 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.063773 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.050787 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.040771 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3748 % Double Excitation Contribution (+/-): 2.9391 % / 16.6861 % ||T1||/||T2|| : 2.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.838309 | | 2 1 | 1 3 | 11 | | -0.262172 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.095315 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.158880 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.224565 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.128056 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.267070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.179304 Printed all double excitations greater than 0.088601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8276 % Double Excitation Contribution (+/-): 7.9541 % / 45.2183 % ||T1||/||T2|| : 0.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.358819 | | 2 1 | 1 2 | 6 | | 0.559829 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.440749 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.247551 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.152334 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.416760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.136861 Printed all double excitations greater than 0.145839 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= 0.369092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156074 4.246980 2 0.318428 8.664871 3 0.369767 10.061876 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= 0.369767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156069 4.246851 2 0.318423 8.664730 3 0.369748 10.061361 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.586463818124500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8357 % Double Excitation Contribution (+/-): 0.3664 % / 1.7979 % ||T1||/||T2|| : 6.7234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042363 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.063544 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.050548 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.040674 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6037 % Double Excitation Contribution (+/-): 2.8713 % / 16.5250 % ||T1||/||T2|| : 2.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.840316 | | 2 1 | 1 3 | 11 | | -0.259498 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.094675 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.156849 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.222640 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.127997 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.265909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.179559 Printed all double excitations greater than 0.088083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0942 % Double Excitation Contribution (+/-): 7.9556 % / 44.9503 % ||T1||/||T2|| : 0.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.366996 | | 2 1 | 1 2 | 6 | | 0.556624 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.438218 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.247599 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.153340 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.416693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.137250 Printed all double excitations greater than 0.145473 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= 0.318423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156575 4.260635 2 0.319728 8.700244 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= 0.319728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156566 4.260379 2 0.319698 8.699427 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.636513985758867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8667 % Double Excitation Contribution (+/-): 0.3612 % / 1.7721 % ||T1||/||T2|| : 6.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.962270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041782 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.062863 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049967 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.040388 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2087 % Double Excitation Contribution (+/-): 2.6905 % / 16.1008 % ||T1||/||T2|| : 2.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.845561 | | 2 1 | 1 3 | 11 | | -0.252263 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.093053 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.151301 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.217842 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.127738 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.262593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.180232 Printed all double excitations greater than 0.086698 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158036 4.300368 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158028 4.300167 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.798183836649571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9557 % Double Excitation Contribution (+/-): 0.3467 % / 1.6976 % ||T1||/||T2|| : 6.9222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.963456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.040192 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.061031 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.048172 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.039456 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028596 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.438568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130987239 5.7987112497 2 0.3637716894 9.8987312038 3 0.4374314358 11.9031148660 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.743113331669676 @@ 3 2 -112.592440366175907 @@ 3 3 -112.518780619698632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1586 % Double Excitation Contribution : 8.8414 % ||T1||/||T2|| : 3.2110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093659 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.145002 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107426 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190954 Printed all double excitations greater than 0.059469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5910 % Double Excitation Contribution : 65.4090 % ||T1||/||T2|| : 0.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.138719 | | 3 1 | 1 2 | 6 | | 0.561660 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.279557 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.579713 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.379301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117628 Printed all double excitations greater than 0.161752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7701 % Double Excitation Contribution : 29.2299 % ||T1||/||T2|| : 1.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.815242 | | 1 3 | 3 1 | 20 | | 0.189266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.175070 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.246256 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.165846 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.328003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.168250 Printed all double excitations greater than 0.108129 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= 0.437431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213108 5.798959 2 0.363823 9.900139 3 0.437445 11.903480 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.518767217325774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1622 % Double Excitation Contribution : 8.8378 % ||T1||/||T2|| : 3.2117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093653 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.144972 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107402 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190958 Printed all double excitations greater than 0.059457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6043 % Double Excitation Contribution : 65.3957 % ||T1||/||T2|| : 0.7274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.138846 | | 3 1 | 1 2 | 6 | | 0.561744 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.279486 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.579647 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.379260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117651 Printed all double excitations greater than 0.161735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7668 % Double Excitation Contribution : 29.2332 % ||T1||/||T2|| : 1.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.815227 | | 1 3 | 3 1 | 20 | | 0.189264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.175065 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.246300 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.165850 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.328012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.168246 Printed all double excitations greater than 0.108135 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= 0.363823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213628 5.813122 2 0.366675 9.977728 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= 0.366675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213608 5.812574 2 0.366569 9.974850 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= 0.366569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213609 5.812597 2 0.366574 9.974973 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.589638546128612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4207 % Double Excitation Contribution : 8.5793 % ||T1||/||T2|| : 3.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.945884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093363 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.142393 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.104806 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.098909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4168 % Double Excitation Contribution : 64.5832 % ||T1||/||T2|| : 0.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.147568 | | 3 1 | 1 2 | 6 | | 0.566552 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.271153 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.573666 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.379661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.119024 Printed all double excitations greater than 0.160727 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214676 5.841631 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214669 5.841451 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.741542690565595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8485 % Double Excitation Contribution : 8.1515 % ||T1||/||T2|| : 3.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.947986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092783 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137867 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.100384 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.094122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191675 Printed all double excitations greater than 0.057102 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.387084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558897247 4.2419751938 2 0.3179404036 8.6515984790 3 0.3690919095 10.0435017579 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.800322330810587 @@ 3 2 -112.638271651905342 @@ 3 3 -112.587120146044555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8242 % Double Excitation Contribution (+/-): 0.3684 % / 1.8074 % ||T1||/||T2|| : 6.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961679 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.063773 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.050787 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046611 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042570 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.040771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3748 % Double Excitation Contribution (+/-): 2.9391 % / 16.6861 % ||T1||/||T2|| : 2.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.838309 | | 3 1 | 1 3 | 11 | | -0.262172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.095315 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.224565 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.158880 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.267070 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.128056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.179304 Printed all double excitations greater than 0.088601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8276 % Double Excitation Contribution (+/-): 7.9541 % / 45.2183 % ||T1||/||T2|| : 0.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.358819 | | 3 1 | 1 2 | 6 | | 0.559829 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.440749 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.247551 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.416760 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.152334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.136861 Printed all double excitations greater than 0.145839 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= 0.369092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156074 4.246980 2 0.318428 8.664871 3 0.369767 10.061876 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= 0.369767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156069 4.246851 2 0.318423 8.664730 3 0.369748 10.061361 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.586463818124500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8357 % Double Excitation Contribution (+/-): 0.3664 % / 1.7979 % ||T1||/||T2|| : 6.7234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961835 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.063544 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.050548 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046420 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042363 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.040674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6037 % Double Excitation Contribution (+/-): 2.8713 % / 16.5250 % ||T1||/||T2|| : 2.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.840316 | | 3 1 | 1 3 | 11 | | -0.259498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.094675 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.222640 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.156849 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.265909 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.127997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.179559 Printed all double excitations greater than 0.088083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0942 % Double Excitation Contribution (+/-): 7.9556 % / 44.9503 % ||T1||/||T2|| : 0.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.366996 | | 3 1 | 1 2 | 6 | | 0.556624 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.438218 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.247599 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.416693 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.153340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.137250 Printed all double excitations greater than 0.145473 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= 0.318423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156575 4.260635 2 0.319728 8.700244 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= 0.319728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156566 4.260379 2 0.319698 8.699427 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.636513985758867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8667 % Double Excitation Contribution (+/-): 0.3612 % / 1.7721 % ||T1||/||T2|| : 6.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.962270 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.062863 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049967 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045910 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041782 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.040388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2087 % Double Excitation Contribution (+/-): 2.6905 % / 16.1008 % ||T1||/||T2|| : 2.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.845561 | | 3 1 | 1 3 | 11 | | -0.252263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.093053 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.217842 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.151301 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.262593 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.127738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.180232 Printed all double excitations greater than 0.086698 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158036 4.300368 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158028 4.300167 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.798183836649571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9557 % Double Excitation Contribution (+/-): 0.3467 % / 1.6976 % ||T1||/||T2|| : 6.9222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.963456 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.061031 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.048172 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044282 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.040192 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.039456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028596 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.533706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903499410 5.1796853794 2 0.1923264860 5.2334699034 3 0.4554008560 12.3920876621 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.765862114514434 @@ 4 2 -112.763885569567435 @@ 4 3 -112.500811199535718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4111 % Double Excitation Contribution : 15.5889 % ||T1||/||T2|| : 2.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.644326 | | 3 2 | 1 1 | 7 | | -0.644326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.174173 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.174173 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.174173 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.174173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.183751 Printed all double excitations greater than 0.078966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3471 % Double Excitation Contribution : 18.6529 % ||T1||/||T2|| : 2.0883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.632614 | | 3 2 | 1 1 | 7 | | 0.632614 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.195450 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.182251 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.182251 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.195450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.180385 Printed all double excitations greater than 0.086378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6410 % Double Excitation Contribution : 99.3590 % ||T1||/||T2|| : 0.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.037238 | | 3 2 | 1 1 | 7 | | 0.037238 | | 4 1 | 1 3 | 5 | | -0.058200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.948648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.016013 Printed all double excitations greater than 0.199358 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= 0.455401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190781 5.191411 2 0.193040 5.252882 3 0.459233 12.496364 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= 0.459233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190753 5.190661 2 0.193003 5.251867 3 0.459054 12.491504 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= 0.459054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190755 5.190713 2 0.193005 5.251929 3 0.459063 12.491731 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.497149356767068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1604 % Double Excitation Contribution : 14.8396 % ||T1||/||T2|| : 2.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.647229 | | 3 2 | 1 1 | 7 | | -0.647229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.169049 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.169049 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.169049 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.169049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.184565 Printed all double excitations greater than 0.077044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0604 % Double Excitation Contribution : 17.9396 % ||T1||/||T2|| : 2.1388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.635433 | | 3 2 | 1 1 | 7 | | 0.635433 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.191036 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.177803 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.177803 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.191036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.181174 Printed all double excitations greater than 0.084710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6236 % Double Excitation Contribution : 99.3764 % ||T1||/||T2|| : 0.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.035466 | | 3 2 | 1 1 | 7 | | 0.035466 | | 4 1 | 1 3 | 5 | | -0.058962 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.948913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.015794 Printed all double excitations greater than 0.199375 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= 0.193005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192040 5.225675 2 0.194966 5.305303 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= 0.194966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192028 5.225350 2 0.194952 5.304903 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.761260446793585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9481 % Double Excitation Contribution : 13.0519 % ||T1||/||T2|| : 2.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.654102 | | 3 2 | 1 1 | 7 | | -0.654102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.156266 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.156266 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156266 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.186492 Printed all double excitations greater than 0.072255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8155 % Double Excitation Contribution : 16.1845 % ||T1||/||T2|| : 2.2757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.642314 | | 3 2 | 1 1 | 7 | | 0.642314 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.179771 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.166519 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.166519 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.179771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.183102 Printed all double excitations greater than 0.080460 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192050 5.225940 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.764162298049357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9574 % Double Excitation Contribution : 13.0426 % ||T1||/||T2|| : 2.5821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.654136 | | 3 2 | 1 1 | 7 | | -0.654136 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.156207 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.156207 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156207 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.186502 Printed all double excitations greater than 0.072229 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.486437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718362190 4.6759013751 2 0.1836043576 4.9961287161 3 0.4061944013 11.0531119183 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.784375836578562 @@ 4 2 -112.772607697976667 @@ 4 3 -112.550017654211473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5118 % Double Excitation Contribution (+/-): 0.2192 % / 3.2690 % ||T1||/||T2|| : 5.2601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688510 | | 3 2 | 1 1 | 7 | | 0.688510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.083998 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.066815 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066815 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.083998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4588 % Double Excitation Contribution (+/-): 0.2228 % / 4.3183 % ||T1||/||T2|| : 4.5848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.685325 | | 3 2 | 1 1 | 7 | | -0.685325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.097705 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.073818 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.073818 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.097705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8674 % Double Excitation Contribution (+/-): 6.8565 % / 92.2761 % ||T1||/||T2|| : 0.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.065401 | | 3 2 | 1 1 | 7 | | -0.065401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.204747 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.249517 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.907336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.018627 Printed all double excitations greater than 0.199131 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= 0.406194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171792 4.674702 2 0.183997 5.006811 3 0.410144 11.160587 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= 0.410144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171779 4.674355 2 0.183969 5.006048 3 0.409958 11.155522 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= 0.409958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171778 4.674306 2 0.183967 5.006007 3 0.409967 11.155762 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.546245321737530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7121 % Double Excitation Contribution (+/-): 0.2193 % / 3.0685 % ||T1||/||T2|| : 5.4235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689264 | | 3 2 | 1 1 | 7 | | 0.689264 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.080813 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.063804 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.063804 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.080813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6799 % Double Excitation Contribution (+/-): 0.2217 % / 4.0984 % ||T1||/||T2|| : 4.7061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.686163 | | 3 2 | 1 1 | 7 | | -0.686163 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.094759 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.070909 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.070909 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.094759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8329 % Double Excitation Contribution (+/-): 6.9126 % / 92.2545 % ||T1||/||T2|| : 0.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.064069 | | 3 2 | 1 1 | 7 | | -0.064069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.206380 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.250545 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.018252 Printed all double excitations greater than 0.199165 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= 0.183967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171857 4.676477 2 0.184966 5.033179 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= 0.184966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171864 4.676655 2 0.184972 5.033332 Converged root to diff. -0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.771240518938797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1111 % Double Excitation Contribution (+/-): 0.2183 % / 2.6705 % ||T1||/||T2|| : 5.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690761 | | 3 2 | 1 1 | 7 | | 0.690761 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074119 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057490 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057490 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1339 % Double Excitation Contribution (+/-): 0.2184 % / 3.6477 % ||T1||/||T2|| : 4.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.687881 | | 3 2 | 1 1 | 7 | | -0.687881 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.088374 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.064773 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.064773 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.088374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196096 Printed all double excitations greater than 0.039325 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171870 4.676809 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.784342478984499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1265 % Double Excitation Contribution (+/-): 0.2181 % / 2.6554 % ||T1||/||T2|| : 5.8139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690820 | | 3 2 | 1 1 | 7 | | 0.690820 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.073864 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057235 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057235 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033903 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5710147834 Total MP2 energy: -112.9269975861 Total CC2 energy: -112.9718155323 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2294076 | 6.24250 | 50349.139 | 93.66 | | ^1A1 | 2 | 0.2855393 | 7.76992 | 62668.633 | 88.76 | | ^1A1 | 3 | 0.5305746 | 14.43767 | 116447.660 | 92.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1621613 | 4.41263 | 35590.287 | 98.29 | | ^3A1 | 2 | 0.1920618 | 5.22627 | 42152.685 | 97.96 | | ^3A1 | 3 | 0.4067878 | 11.06926 | 89279.595 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2287003 | 6.22325 | 50193.912 | 93.64 | | ^1B1 | 2 | 0.4461628 | 12.14071 | 97921.410 | 88.56 | | ^1B1 | 3 | 0.4805687 | 13.07694 | 105472.639 | 93.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1762633 | 4.79637 | 38685.315 | 98.60 | | ^3B1 | 2 | 0.3551202 | 9.66331 | 77939.874 | 96.99 | | ^3B1 | 3 | 0.4349108 | 11.83453 | 95451.894 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2287003 | 6.22325 | 50193.912 | 93.64 | | ^1B2 | 2 | 0.4461628 | 12.14071 | 97921.410 | 88.56 | | ^1B2 | 3 | 0.4805687 | 13.07694 | 105472.639 | 93.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1762633 | 4.79637 | 38685.315 | 98.60 | | ^3B2 | 2 | 0.3551202 | 9.66331 | 77939.874 | 96.99 | | ^3B2 | 3 | 0.4349108 | 11.83453 | 95451.894 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2172692 | 5.91220 | 47685.078 | 92.18 | | ^1A2 | 2 | 0.2294100 | 6.24256 | 50349.682 | 90.62 | | ^1A2 | 3 | 0.7797037 | 21.21682 | 171125.182 | 85.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1920610 | 5.22624 | 42152.509 | 97.96 | | ^3A2 | 2 | 0.2136623 | 5.81405 | 46893.463 | 97.46 | | ^3A2 | 3 | 0.7813040 | 21.26036 | 171476.407 | 95.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7424079718 2 ^1A1 -112.6862762264 3 ^1A1 -112.4412409495 1 ^3A1 -112.8096542499 2 ^3A1 -112.7797537665 3 ^3A1 -112.5650277643 1 ^1B1 -112.7431152400 2 ^1B1 -112.5256527547 3 ^1B1 -112.4912468264 1 ^3B1 -112.7955522640 2 ^3B1 -112.6166953318 3 ^3B1 -112.5369046974 1 ^1B2 -112.7431152400 2 ^1B2 -112.5256527547 3 ^1B2 -112.4912468264 1 ^3B2 -112.7955522640 2 ^3B2 -112.6166953318 3 ^3B2 -112.5369046974 1 ^1A2 -112.7545463281 2 ^1A2 -112.7424054972 3 ^1A2 -112.1921118280 1 ^3A2 -112.7797545680 2 ^3A2 -112.7581531932 3 ^3A2 -112.1905115258 Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9718155323 Total CCSD energy: -112.9163856646 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1787936 | 4.86522 | 39240.659 | 91.97 | | ^1A1 | 2 | 0.3075464 | 8.36876 | 67498.641 | 91.09 | | ^1A1 | 3 | 0.5475001 | 14.89824 | 120162.384 | 65.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1216097 | 3.30917 | 26690.235 | 98.56 | | ^3A1 | 2 | 0.1521421 | 4.14000 | 33391.329 | 98.05 | | ^3A1 | 3 | 0.3899835 | 10.61199 | 85591.481 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2096680 | 5.70536 | 46016.798 | 93.86 | | ^1B1 | 2 | 0.4039952 | 10.99327 | 88666.697 | 66.43 | | ^1B1 | 3 | 0.4385675 | 11.93403 | 96254.444 | 81.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1541807 | 4.19547 | 33838.751 | 98.59 | | ^3B1 | 2 | 0.3364750 | 9.15595 | 73847.719 | 94.68 | | ^3B1 | 3 | 0.3870839 | 10.53309 | 84955.085 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2096680 | 5.70536 | 46016.798 | 93.86 | | ^1B2 | 2 | 0.4039952 | 10.99327 | 88666.697 | 66.43 | | ^1B2 | 3 | 0.4385675 | 11.93403 | 96254.444 | 81.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1541807 | 4.19547 | 33838.751 | 98.59 | | ^3B2 | 2 | 0.3364750 | 9.15595 | 73847.719 | 94.68 | | ^3B2 | 3 | 0.3870839 | 10.53309 | 84955.085 | 96.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1757181 | 4.78153 | 38565.661 | 91.00 | | ^1A2 | 2 | 0.1787922 | 4.86518 | 39240.357 | 87.82 | | ^1A2 | 3 | 0.5337055 | 14.52287 | 117134.823 | 0.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1521470 | 4.14013 | 33392.405 | 98.05 | | ^3A2 | 2 | 0.1678591 | 4.56768 | 36840.813 | 97.24 | | ^3A2 | 3 | 0.4864366 | 13.23661 | 106760.497 | 0.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7375920655 2 ^1A1 -112.6088392260 3 ^1A1 -112.3688855546 1 ^3A1 -112.7947760057 2 ^3A1 -112.7642435735 3 ^3A1 -112.5264021798 1 ^1B1 -112.7067177043 2 ^1B1 -112.5123904643 3 ^1B1 -112.4778181447 1 ^3B1 -112.7622049710 2 ^3B1 -112.5799106938 3 ^3B1 -112.5293018116 1 ^1B2 -112.7067177043 2 ^1B2 -112.5123904643 3 ^1B2 -112.4778181447 1 ^3B2 -112.7622049710 2 ^3B2 -112.5799106938 3 ^3B2 -112.5293018116 1 ^1A2 -112.7406675844 2 ^1A2 -112.7375934410 3 ^1A2 -112.3826801377 1 ^3A2 -112.7642386733 2 ^3A2 -112.7485265697 3 ^3A2 -112.4299490418 Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9163856646 Total CC3 energy: -112.9562120555 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1949578 | 5.30507 | 42788.294 | 89.40 | | ^1A1 | 2 | 0.3084262 | 8.39270 | 67691.726 | 81.92 | | ^1A1 | 3 | 0.4637232 | 12.61855 | 101775.485 | 20.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1435229 | 3.90546 | 31499.642 | 97.95 | | ^3A1 | 2 | 0.1718680 | 4.67677 | 37720.663 | 97.13 | | ^3A1 | 3 | 0.3837679 | 10.44285 | 84227.310 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2146694 | 5.84145 | 47114.479 | 91.85 | | ^1B1 | 2 | 0.3665735 | 9.97497 | 80453.585 | 35.42 | | ^1B1 | 3 | 0.4374448 | 11.90348 | 96008.044 | 70.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1580282 | 4.30017 | 34683.185 | 97.96 | | ^3B1 | 2 | 0.3196981 | 8.69943 | 70165.615 | 81.21 | | ^3B1 | 3 | 0.3697482 | 10.06136 | 81150.357 | 47.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2146694 | 5.84145 | 47114.479 | 91.85 | | ^1B2 | 2 | 0.3665735 | 9.97497 | 80453.585 | 35.42 | | ^1B2 | 3 | 0.4374448 | 11.90348 | 96008.044 | 70.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1580282 | 4.30017 | 34683.185 | 97.96 | | ^3B2 | 2 | 0.3196981 | 8.69943 | 70165.615 | 81.21 | | ^3B2 | 3 | 0.3697482 | 10.06136 | 81150.357 | 47.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1920498 | 5.22594 | 42150.049 | 86.96 | | ^1A2 | 2 | 0.1949516 | 5.30490 | 42786.932 | 83.82 | | ^1A2 | 3 | 0.4590627 | 12.49173 | 100752.616 | 0.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1718696 | 4.67681 | 37721.012 | 97.13 | | ^3A2 | 2 | 0.1849715 | 5.03333 | 40596.559 | 96.13 | | ^3A2 | 3 | 0.4099667 | 11.15576 | 89977.297 | 0.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7612542422 2 ^1A1 -112.6477858552 3 ^1A1 -112.4924888226 1 ^3A1 -112.8126891247 2 ^3A1 -112.7843440680 3 ^3A1 -112.5724441904 1 ^1B1 -112.7415426906 2 ^1B1 -112.5896385461 3 ^1B1 -112.5187672173 1 ^3B1 -112.7981838366 2 ^3B1 -112.6365139858 3 ^3B1 -112.5864638181 1 ^1B2 -112.7415426906 2 ^1B2 -112.5896385461 3 ^1B2 -112.5187672173 1 ^3B2 -112.7981838366 2 ^3B2 -112.6365139858 3 ^3B2 -112.5864638181 1 ^1A2 -112.7641622980 2 ^1A2 -112.7612604468 3 ^1A2 -112.4971493568 1 ^3A2 -112.7843424790 2 ^3A2 -112.7712405189 3 ^3A2 -112.5462453217 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1197.474 178.253 Date and time (Linux) : Wed Oct 9 14:43:44 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 minutes 58 seconds Total wall time used in DALTON: 2 minutes 58 seconds Date and time (Linux) : Wed Oct 9 14:43:44 2019 Host name : nazare079.cluster