************************************************************************ *************** 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 14:36:46 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 0.47151420 Isotope 1 6 : 0.00000000 0.00000000 -0.62848580 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 -0.6284857982 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.323120 0.000000 1.000000 0.000000 IC 2.323120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 217543.21 MHz ( 7.256460 cm-1) @ Nuclear repulsion energy : 43.636363636364 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 0.00119882 0.00304711 0.01016406 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: 0.10 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 -20.724711 -11.459745 -1.719391 -0.780203 -0.283664 -0.037186 Huckel EWMO eigenvalues for symmetry : 2 -0.865527 -0.157573 Huckel EWMO eigenvalues for symmetry : 3 -0.865527 -0.157573 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:46 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.309894589 5.16D+00 -1.08D+02 5 1 1 0 Virial theorem: -V/T = 1.923277 @ MULPOP C -0.44; O 0.44; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -109.394890673 1.64D+00 -1.08D+00 5 1 1 0 Virial theorem: -V/T = 1.875097 @ MULPOP C -0.14; O 0.14; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -109.476684055 2.67D-01 -8.18D-02 5 1 1 0 Virial theorem: -V/T = 1.894638 @ MULPOP C -0.51; O 0.51; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -109.482523088 7.06D-02 -5.84D-03 5 1 1 0 Virial theorem: -V/T = 1.894968 @ MULPOP C -0.52; O 0.52; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -109.482926947 1.68D-02 -4.04D-04 5 1 1 0 Virial theorem: -V/T = 1.895097 @ MULPOP C -0.55; O 0.55; ----------------------------------------------------------------------------- @ 6 -109.482948501 1.66D-03 -2.16D-05 5 1 1 0 Virial theorem: -V/T = 1.895019 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 7 -109.482948712 2.15D-04 -2.11D-07 5 1 1 0 Virial theorem: -V/T = 1.895027 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 8 -109.482948715 1.27D-05 -3.17D-09 5 1 1 0 Virial theorem: -V/T = 1.895026 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 9 -109.482948715 1.60D-06 -1.55D-11 5 1 1 0 Virial theorem: -V/T = 1.895026 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 10 -109.482948715 4.01D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -109.482948715387 4.01D-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 -20.79764324 -11.51372589 -1.63228056 -0.74431872 -0.45402506 0.39055356 0.60808807 1.08340741 1.33767920 1.71595300 2.33467124 2.73625029 3.23711989 4.43861238 5.84395737 9.54979767 2 B1 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520 4.15055050 3 B2 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520 4.15055050 4 A2 1.33767920 3.23711989 E(LUMO) : 0.33807913 au (symmetry 3) - E(HOMO) : -0.45402506 au (symmetry 1) ------------------------------------------ gap : 0.79210419 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -109.482948715387 @ Nuclear repulsion: 43.636363636364 @ Electronic energy: -153.119312351750 @ Final gradient norm: 0.000000401087 Date and time (Linux) : Wed Oct 9 14:36:46 2019 Host name : nazare087.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 0.0020 -0.9899 0.1143 0.0891 -0.0079 -0.0948 0.0049 2 C :s 0.0250 -0.0053 -0.6882 -0.3785 -0.5756 -0.2290 -0.3483 3 C :s -0.0113 0.0002 0.2967 0.2691 -0.2793 -2.3006 1.7685 4 C :pz 0.0014 -0.0453 -0.5963 -0.6560 0.6795 -0.1928 0.8394 5 C :pz -0.0014 0.0172 0.2374 0.2544 -0.0803 -1.5719 -1.3131 6 C :dxx -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103 7 C :dyy -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103 8 C :dzz -0.0041 -0.0157 -0.0888 -0.1031 0.0620 0.0057 -0.1873 9 O :s -1.0039 0.0401 0.0882 0.0657 -0.0291 -0.0611 0.0161 10 O :s -0.0255 -0.0115 -0.8135 0.2996 0.2354 0.1691 0.1448 11 O :s 0.0135 0.0290 0.5785 0.5689 -0.1020 2.6326 -0.7034 12 O :pz 0.0203 0.0450 0.3719 1.0733 -0.0947 0.1592 -0.1396 13 O :pz -0.0112 -0.0273 -0.2947 -0.3201 0.1425 -0.1070 0.9902 14 O :dxx 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163 15 O :dyy 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163 16 O :dzz -0.0011 -0.0049 -0.0152 -0.0137 0.0176 -0.0273 -0.0385 Orbital 8 9 10 11 12 13 14 1 C :s -0.7940 -0.0000 0.1461 -0.9468 -0.0253 0.0000 1.2870 2 C :s -3.2748 -0.0000 0.6896 -3.8580 1.1444 0.0000 2.5311 3 C :s 2.0808 0.0000 1.5540 0.4128 -0.0480 -0.0000 -0.7073 4 C :pz 0.4018 -0.0000 0.4436 -0.0760 -0.7721 0.0000 -1.0506 5 C :pz -0.0555 0.0000 1.1615 -0.4066 -0.1542 -0.0000 0.6211 6 C :dxx -0.2166 -0.4761 -0.2902 -0.2563 -1.0261 -0.3223 0.5588 7 C :dyy -0.2166 0.4761 -0.2902 -0.2563 -1.0261 0.3223 0.5588 8 C :dzz -0.2433 0.0000 0.6536 0.5906 -1.0699 0.0000 -0.1945 9 O :s -0.0687 0.0000 0.0975 -0.8489 -0.1991 -0.0000 1.0288 10 O :s -0.1570 0.0000 0.9126 -2.8938 -0.7042 -0.0000 3.3194 11 O :s 1.7687 -0.0000 -4.1775 6.3917 3.4873 0.0000 -5.9581 12 O :pz 1.0005 -0.0000 0.1144 -0.8179 0.5883 0.0000 -0.0355 13 O :pz -2.5682 0.0000 -0.5335 -0.9837 -1.2009 -0.0000 2.1162 14 O :dxx 0.0606 -0.0454 0.0660 -0.0365 0.2004 0.5731 0.3781 15 O :dyy 0.0606 0.0454 0.0660 -0.0365 0.2004 -0.5731 0.3781 16 O :dzz -0.1025 0.0000 0.1344 -0.2969 -0.3876 -0.0000 -0.5290 Orbital 15 1 C :s 1.0247 2 C :s 3.4315 3 C :s -0.1982 4 C :pz 1.6950 5 C :pz -0.0220 6 C :dxx 0.0155 7 C :dyy 0.0155 8 C :dzz 0.3960 9 O :s -0.7408 10 O :s -4.5110 11 O :s -2.6523 12 O :pz 0.4840 13 O :pz 0.5084 14 O :dxx 0.8422 15 O :dyy 0.8422 16 O :dzz 0.8445 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602 2 C :px -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238 3 C :dxz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655 4 O :px 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377 5 O :px -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734 6 O :dxz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602 2 C :py -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238 3 C :dyz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655 4 O :py 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377 5 O :py -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734 6 O :dyz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9521 -0.6445 2 O :dxy 0.0907 1.1462 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 14:36:46 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -109.7009706831565268 Iter. 1: Coupled cluster CC2 energy : -109.7009402971458911 Iter. 2: Coupled cluster CC2 energy : -109.7017635721923625 Iter. 3: Coupled cluster CC2 energy : -109.7018388976893419 Iter. 4: Coupled cluster CC2 energy : -109.7018234613147030 Iter. 5: Coupled cluster CC2 energy : -109.7018240513700817 Iter. 6: Coupled cluster CC2 energy : -109.7018242568017286 Iter. 7: Coupled cluster CC2 energy : -109.7018242364104168 Iter. 8: Coupled cluster CC2 energy : -109.7018242312278318 CC2 energy converged to within 0.10D-07 is -109.701824231228 Final 2-norm of the CC vector function: 4.72750936D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.4829487154 Total MP2 energy: -109.7009706832 Total CC2 energy: -109.7018242312 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5437922668 14.7973403011 2 0.7220187617 19.6471299327 3 0.7627158069 20.7545528650 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.158031964472059 @@ 1 2 -108.979805469481690 @@ 1 3 -108.939108424312863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6254 % Double Excitation Contribution : 2.3746 % ||T1||/||T2|| : 6.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.036232 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.078876 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.049134 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.050193 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.050193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4872 % Double Excitation Contribution : 2.5128 % ||T1||/||T2|| : 6.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.837605 | | 1 1 | 2 5 | 46 | | -0.504637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.053829 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.037561 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.034758 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.042060 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.038511 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.042060 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.038511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1252 % Double Excitation Contribution : 1.8748 % ||T1||/||T2|| : 7.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.509412 | | 1 1 | 2 5 | 46 | | 0.837843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.033570 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.031721 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.052201 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.028598 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.028598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027385 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5247478002 14.2791140038 2 0.6101946252 16.6042403884 3 0.6852982896 18.6479150570 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.177076431056406 @@ 1 2 -109.091629606054425 @@ 1 3 -109.016525941616635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3744 % Double Excitation Contribution (+/-): 0.1460 % / 0.4796 % ||T1||/||T2|| : 12.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.992462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031810 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.025670 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.018039 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024609 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.018039 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8004 % Double Excitation Contribution (+/-): 0.0472 % / 0.1524 % ||T1||/||T2|| : 22.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.011255 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.012826 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.010502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199800 Printed all double excitations greater than 0.008935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1178 % Double Excitation Contribution (+/-): 0.2971 % / 0.5851 % ||T1||/||T2|| : 10.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.976644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.023009 | | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | -0.018978 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.021956 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.019875 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023407 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.019413 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.021392 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.019875 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023407 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.019413 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.021392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018785 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4871499529 13.2560245359 2 0.6799306326 18.5018536799 3 0.8352239116 22.7275987601 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.214674278339359 @@ 2 2 -109.021893598625979 @@ 2 3 -108.866600319619536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6309 % Double Excitation Contribution : 2.3691 % ||T1||/||T2|| : 6.4196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045644 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.094322 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.052856 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.036474 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.035893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7426 % Double Excitation Contribution : 3.2574 % ||T1||/||T2|| : 5.4498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.972018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060758 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.037785 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064624 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050463 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055333 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049222 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.037416 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.047907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196716 Printed all double excitations greater than 0.036096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5980 % Double Excitation Contribution : 1.4020 % ||T1||/||T2|| : 8.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.979304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.024795 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.026079 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.026700 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.034799 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.025819 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.029553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023682 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4211976755 11.4613717765 2 0.6665138367 18.1367640922 3 0.7681800428 20.9032422870 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.280626555722904 @@ 2 2 -109.035310394509821 @@ 2 3 -108.933644188430804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6243 % Double Excitation Contribution (+/-): 0.0746 % / 0.3011 % ||T1||/||T2|| : 16.2842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026703 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017065 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016667 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8823 % Double Excitation Contribution (+/-): 0.3414 % / 0.7763 % ||T1||/||T2|| : 9.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.975815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030381 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025523 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.025048 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024414 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.023420 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027295 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.022355 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024362 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.023483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6419 % Double Excitation Contribution (+/-): 0.0909 % / 0.2672 % ||T1||/||T2|| : 16.6800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964522 | | 2 1 | 3 5 | 23 | | 0.209841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015658 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012148 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.017608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011969 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4871499529 13.2560245359 2 0.6799306326 18.5018536799 3 0.8352239116 22.7275987601 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.214674278339373 @@ 3 2 -109.021893598625979 @@ 3 3 -108.866600319619522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6309 % Double Excitation Contribution : 2.3691 % ||T1||/||T2|| : 6.4196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045644 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.094322 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.052856 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.035893 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.036474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7426 % Double Excitation Contribution : 3.2574 % ||T1||/||T2|| : 5.4498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.972018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060758 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.037785 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055333 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049222 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064624 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050463 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.037416 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.047907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196716 Printed all double excitations greater than 0.036096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5980 % Double Excitation Contribution : 1.4020 % ||T1||/||T2|| : 8.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.979304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.024795 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.026079 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.026700 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.025819 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.034799 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.029553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023682 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4211976755 11.4613717765 2 0.6665138367 18.1367640922 3 0.7681800428 20.9032422870 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.280626555722918 @@ 3 2 -109.035310394509835 @@ 3 3 -108.933644188430804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6243 % Double Excitation Contribution (+/-): 0.0746 % / 0.3011 % ||T1||/||T2|| : 16.2842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026703 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017065 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016943 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.016667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8823 % Double Excitation Contribution (+/-): 0.3414 % / 0.7763 % ||T1||/||T2|| : 9.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.975815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030381 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027295 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024362 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025523 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.025048 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024414 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.023483 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.023420 | | 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.022355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6419 % Double Excitation Contribution (+/-): 0.0909 % / 0.2672 % ||T1||/||T2|| : 16.6800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964522 | | 3 1 | 3 5 | 23 | | 0.209841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015658 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012148 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.017608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011969 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0014938038 27.2520326787 2 1.0035966248 27.3092533492 3 1.3099394795 35.6452664686 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.700330427444214 @@ 4 2 -108.698227606430009 @@ 4 3 -108.391884751723182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9297 % Double Excitation Contribution : 3.0703 % ||T1||/||T2|| : 5.6187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689581 | | 3 2 | 1 1 | 11 | | 0.689581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.045654 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.039606 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.045381 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.036617 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.036617 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.045381 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.039606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2720 % Double Excitation Contribution : 2.7280 % ||T1||/||T2|| : 5.9713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.688976 | | 3 2 | 1 1 | 11 | | 0.688976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.034415 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.045158 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.034415 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.034415 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.045158 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.034415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8754 % Double Excitation Contribution : 2.1246 % ||T1||/||T2|| : 6.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.680355 | | 3 2 | 2 1 | 12 | | 0.680355 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 392 | 0.007550 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 429 | 0.007550 | | 3 2 1 1 | 3 2 3 3 | 13 12 | 431 | -0.007190 | | 3 2 1 1 | 2 2 4 3 | 17 12 | 435 | 0.020942 | | 3 2 1 1 | 4 2 4 3 | 19 12 | 437 | 0.008389 | | 3 2 1 1 | 5 2 4 3 | 20 12 | 438 | -0.008583 | | 3 2 1 1 | 1 2 5 3 | 21 12 | 439 | -0.011855 | | 3 2 1 1 | 2 2 5 3 | 22 12 | 440 | 0.010329 | | 3 2 1 1 | 3 2 5 3 | 23 12 | 441 | 0.010918 | | 3 2 1 1 | 2 3 3 3 | 12 13 | 468 | -0.007190 | | 3 2 1 1 | 2 2 3 4 | 12 17 | 620 | 0.020942 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 625 | -0.010371 | | 3 2 1 1 | 2 4 3 4 | 12 19 | 696 | 0.008389 | | 3 2 1 1 | 2 5 3 4 | 12 20 | 734 | -0.008583 | | 3 2 1 1 | 2 1 3 5 | 12 21 | 772 | -0.011855 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.021708 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.020925 | | 3 2 1 1 | 3 1 5 5 | 23 21 | 783 | -0.005921 | | 3 2 1 1 | 2 2 3 5 | 12 22 | 810 | 0.010329 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.020925 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.029125 | | 3 2 1 1 | 3 2 5 5 | 23 22 | 821 | 0.015700 | | 3 2 1 1 | 2 3 3 5 | 12 23 | 848 | 0.010918 | | 3 2 1 1 | 1 3 5 5 | 21 23 | 857 | -0.005921 | | 3 2 1 1 | 2 3 5 5 | 22 23 | 858 | 0.015700 | | 3 2 1 1 | 3 3 5 5 | 23 23 | 859 | 0.006483 | | 4 2 2 1 | 1 2 1 4 | 26 17 | 634 | 0.008688 | | 4 2 2 1 | 1 1 1 5 | 26 21 | 786 | -0.012487 | | 4 2 2 1 | 2 1 1 5 | 27 21 | 787 | 0.007912 | | 4 2 2 1 | 2 3 1 5 | 27 23 | 863 | -0.005933 | | 1 2 3 1 | 2 2 1 3 | 29 12 | 447 | 0.017281 | | 1 2 3 1 | 6 2 1 3 | 33 12 | 451 | -0.012419 | | 1 2 3 1 | 10 2 1 3 | 37 12 | 455 | -0.012046 | | 1 2 3 1 | 11 2 1 3 | 38 12 | 456 | -0.009764 | | 1 2 3 1 | 1 1 1 5 | 28 21 | 788 | 0.006478 | | 1 2 3 1 | 2 2 1 5 | 29 22 | 827 | 0.009346 | | 3 1 1 2 | 2 1 3 1 | 12 26 | 962 | -0.012046 | | 3 1 1 2 | 2 2 3 1 | 12 27 | 1000 | -0.009764 | | 3 1 1 2 | 2 3 4 1 | 17 28 | 1043 | 0.008688 | | 3 1 1 2 | 1 3 5 1 | 21 28 | 1047 | -0.012487 | | 3 1 1 2 | 1 4 5 1 | 21 29 | 1085 | 0.007912 | | 3 1 1 2 | 3 4 5 1 | 23 29 | 1087 | -0.005933 | | 3 1 1 2 | 1 5 5 1 | 21 30 | 1123 | 0.006478 | | 3 1 1 2 | 2 6 3 1 | 12 31 | 1152 | -0.017281 | | 3 1 1 2 | 2 6 5 1 | 22 31 | 1162 | -0.009346 | | 3 1 1 2 | 2 10 3 1 | 12 35 | 1304 | 0.012419 | | 4 1 2 2 | 1 3 1 1 | 26 28 | 1052 | 0.006528 | | 1 1 3 2 | 4 1 1 1 | 31 26 | 981 | 0.007608 | | 1 1 3 2 | 10 8 1 1 | 37 33 | 1253 | 0.007608 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.006435 | | 4 1 1 1 | 1 7 4 3 | 7 29 | 2011 | 0.006685 | | 4 1 1 1 | 1 7 5 3 | 9 29 | 2013 | -0.007055 | | 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | 0.007753 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.006446 | | 4 1 1 1 | 1 5 1 4 | 1 38 | 2185 | 0.009607 | | 4 1 1 1 | 2 5 1 4 | 2 38 | 2186 | -0.010349 | | 4 1 1 1 | 1 5 3 4 | 5 38 | 2189 | -0.007412 | | 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.016192 | | 4 1 1 1 | 2 5 5 4 | 10 38 | 2194 | -0.009497 | | 4 1 1 1 | 1 6 1 4 | 1 39 | 2205 | 0.007032 | | 4 1 1 1 | 1 6 2 4 | 3 39 | 2207 | 0.008215 | | 4 1 1 1 | 2 6 2 4 | 4 39 | 2208 | 0.010238 | | 4 1 1 1 | 2 9 3 4 | 6 42 | 2270 | -0.010629 | | 4 1 1 1 | 1 9 4 4 | 7 42 | 2271 | -0.009032 | | 4 1 1 1 | 2 10 1 4 | 2 43 | 2286 | -0.014813 | | 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | 0.007753 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.010932 | | 4 1 1 1 | 1 10 2 5 | 3 54 | 2507 | -0.010098 | | 4 1 1 1 | 2 10 3 5 | 6 54 | 2510 | -0.009607 | | 4 1 1 1 | 1 10 4 5 | 7 54 | 2511 | -0.010349 | | 4 1 1 1 | 2 10 5 5 | 10 54 | 2514 | 0.007412 | | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.006611 | | 4 1 1 1 | 2 11 3 5 | 6 55 | 2530 | 0.007032 | | 4 1 1 1 | 2 11 4 5 | 8 55 | 2532 | -0.008215 | | 4 1 1 1 | 1 11 5 5 | 9 55 | 2533 | 0.010238 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.006824 | | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.025368 | | 3 1 2 1 | 4 5 1 4 | 14 38 | 2198 | -0.007936 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.023195 | | 3 1 2 1 | 3 6 1 4 | 13 39 | 2217 | -0.025161 | | 3 1 2 1 | 5 6 1 4 | 15 39 | 2219 | -0.009813 | | 3 1 2 1 | 2 5 1 5 | 12 49 | 2416 | -0.005973 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.006824 | | 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.016192 | | 3 1 2 1 | 5 10 1 5 | 15 54 | 2519 | -0.009497 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.010932 | | 2 1 3 1 | 3 4 1 4 | 18 37 | 2182 | -0.010098 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.006611 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.018597 | | 2 1 3 1 | 3 6 1 4 | 18 39 | 2222 | -0.023264 | | 2 1 3 1 | 4 6 1 4 | 19 39 | 2223 | -0.006539 | | 2 1 3 1 | 5 6 1 4 | 20 39 | 2224 | -0.008908 | | 2 1 3 1 | 2 9 1 4 | 17 42 | 2281 | -0.012060 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.006446 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.025368 | | 2 1 3 1 | 4 10 1 5 | 19 54 | 2523 | -0.007936 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.018597 | | 2 1 3 1 | 3 11 1 5 | 18 55 | 2542 | -0.023264 | | 2 1 3 1 | 4 11 1 5 | 19 55 | 2543 | -0.006539 | | 2 1 3 1 | 5 11 1 5 | 20 55 | 2544 | -0.008908 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.023195 | | 4 2 1 2 | 1 1 2 1 | 3 56 | 2547 | -0.025161 | | 4 2 1 2 | 1 1 3 1 | 5 56 | 2549 | -0.009813 | | 4 2 1 2 | 2 4 1 1 | 2 59 | 2606 | -0.014813 | | 4 2 1 2 | 1 4 4 1 | 7 59 | 2611 | -0.012060 | | 3 2 2 2 | 1 3 1 1 | 11 58 | 2595 | -0.010629 | | 3 2 2 2 | 2 3 1 1 | 12 58 | 2596 | -0.009032 | | 3 3 2 3 | 2 5 1 1 | 12 65 | 2736 | -0.005973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.005830 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.9833014150 26.7569925984 2 1.0030887865 27.2954343660 3 1.2701131072 34.5615357496 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.718522816203716 @@ 4 2 -108.698735444731795 @@ 4 3 -108.431711124045592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1287 % Double Excitation Contribution (+/-): 0.2632 % / 0.6081 % ||T1||/||T2|| : 10.6666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688932 | | 3 2 | 1 1 | 11 | | 0.688932 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.022014 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.022014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9625 % Double Excitation Contribution (+/-): 0.2930 % / 0.7445 % ||T1||/||T2|| : 9.7665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.694632 | | 3 2 | 1 1 | 11 | | 0.694632 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.022897 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.022740 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.022740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5017 % Double Excitation Contribution (+/-): 0.1129 % / 0.3854 % ||T1||/||T2|| : 14.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.605242 | | 3 2 | 2 1 | 12 | | 0.605242 | | 4 1 | 1 5 | 9 | | -0.473060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 392 | 0.003191 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 429 | -0.003191 | | 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | 0.003257 | | 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | -0.004032 | | 3 2 1 1 | 4 2 4 3 | 19 12 | (-) 437 | -0.003571 | | 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | 0.003781 | | 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005484 | | 3 2 1 1 | 2 2 5 3 | 22 12 | (-) 440 | -0.003594 | | 3 2 1 1 | 3 2 5 3 | 23 12 | (-) 441 | -0.004796 | | 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | -0.003257 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | 0.003151 | | 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | 0.004032 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | -0.003151 | | 3 2 1 1 | 2 4 3 4 | 12 19 | (-) 696 | 0.003571 | | 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | -0.003781 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.004774 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005484 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.010719 | | 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.004774 | | 3 2 1 1 | 2 2 3 5 | 12 22 | (-) 810 | 0.003594 | | 3 2 1 1 | 3 2 3 5 | 13 22 | (+) 811 | -0.002959 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.010719 | | 3 2 1 1 | 3 2 5 5 | 23 22 | (-) 821 | -0.004807 | | 3 2 1 1 | 2 3 3 5 | 12 23 | (+) 848 | 0.002959 | | 3 2 1 1 | 2 3 3 5 | 12 23 | (-) 848 | 0.004796 | | 3 2 1 1 | 2 3 5 5 | 22 23 | (-) 858 | 0.004807 | | 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.006677 | | 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | 0.002956 | | 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | -0.005220 | | 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | -0.005391 | | 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | 0.004314 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | -0.003962 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | 0.007053 | | 1 2 3 1 | 11 2 1 3 | 38 12 | (+) 456 | -0.002835 | | 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | 0.005443 | | 1 2 3 1 | 4 2 1 4 | 31 17 | (-) 639 | -0.003068 | | 1 2 3 1 | 10 2 1 4 | 37 17 | (+) 645 | -0.002959 | | 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | 0.003417 | | 1 2 3 1 | 10 1 1 5 | 37 21 | (+) 797 | -0.002940 | | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.004361 | | 1 2 3 1 | 10 3 1 5 | 37 23 | (+) 873 | 0.003153 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | -0.003962 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | -0.007053 | | 3 1 1 2 | 2 1 4 1 | 17 26 | (+) 967 | -0.002959 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (+) 971 | -0.002940 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.004361 | | 3 1 1 2 | 3 1 5 1 | 23 26 | (+) 973 | 0.003153 | | 3 1 1 2 | 2 2 3 1 | 12 27 | (+) 1000 | -0.002835 | | 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | -0.005443 | | 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.006677 | | 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | -0.002956 | | 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | 0.005220 | | 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.003417 | | 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | -0.005391 | | 3 1 1 2 | 2 8 4 1 | 17 33 | (-) 1233 | 0.003068 | | 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | 0.004314 | | 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | -0.003784 | | 1 1 3 2 | 4 6 1 1 | 31 31 | (-) 1171 | 0.003188 | | 1 1 3 2 | 2 8 1 1 | 29 33 | (+) 1245 | -0.003101 | | 1 1 3 2 | 2 8 1 1 | 29 33 | (-) 1245 | 0.003188 | | 4 1 1 1 | 1 1 4 3 | 7 23 | (-) 1891 | -0.002824 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.005315 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.005934 | | 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | 0.006232 | | 4 1 1 1 | 1 7 5 3 | 9 29 | (-) 2013 | -0.004704 | | 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | 0.003978 | | 4 1 1 1 | 1 8 2 3 | 3 30 | (-) 2027 | 0.003458 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | 0.003982 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | -0.004669 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.003586 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.003720 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.003898 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.003275 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | -0.003359 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | -0.004235 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | -0.003776 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | 0.004540 | | 4 1 1 1 | 1 5 3 4 | 5 38 | (-) 2189 | 0.003270 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | 0.003170 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | -0.007009 | | 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | 0.004030 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | 0.004791 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | -0.003118 | | 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | -0.003611 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | 0.003080 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | -0.004569 | | 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.003736 | | 4 1 1 1 | 1 9 4 4 | 7 42 | (-) 2271 | 0.003861 | | 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | 0.003778 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | 0.003982 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | -0.004669 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.007181 | | 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | 0.004425 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | 0.003359 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | 0.004235 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | -0.003776 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | 0.004540 | | 4 1 1 1 | 2 10 5 5 | 10 54 | (-) 2514 | -0.003270 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | 0.004791 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | -0.003118 | | 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | 0.003611 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | 0.003080 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | -0.004569 | | 3 1 2 1 | 2 1 1 3 | 12 23 | (-) 1896 | -0.002824 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.004457 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.003966 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.005331 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.003927 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.003113 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | 0.009623 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | -0.011011 | | 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | 0.003457 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.009848 | | 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | 0.009951 | | 3 1 2 1 | 5 6 1 4 | 15 39 | (-) 2219 | 0.003867 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.003586 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.003720 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.003966 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.003113 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | 0.003170 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | -0.007009 | | 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | 0.004030 | | 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | 0.003978 | | 2 1 3 1 | 3 7 1 3 | 18 29 | (-) 2022 | 0.003458 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.007181 | | 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | 0.004425 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.007854 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | -0.003925 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | 0.009128 | | 2 1 3 1 | 5 6 1 4 | 20 39 | (-) 2224 | 0.003463 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.004457 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.003898 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.003275 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | 0.009623 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | -0.011011 | | 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | 0.003457 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.005331 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.007854 | | 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | 0.009128 | | 2 1 3 1 | 5 11 1 5 | 20 55 | (-) 2544 | 0.003463 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.009848 | | 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | 0.009951 | | 4 2 1 2 | 1 1 3 1 | 5 56 | (-) 2549 | 0.003867 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.003927 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | 0.003925 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | 0.003778 | | 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.003736 | | 3 2 2 2 | 2 3 1 1 | 12 58 | (-) 2596 | 0.003861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.002824 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -109.7018242312278318 Iter. 1: Coupled cluster CCSD energy : -109.7124151402557573 Iter. 2: Coupled cluster CCSD energy : -109.7155404753020065 Iter. 3: Coupled cluster CCSD energy : -109.7155293638864890 Iter. 4: Coupled cluster CCSD energy : -109.7155332204033158 Iter. 5: Coupled cluster CCSD energy : -109.7155333177554013 Iter. 6: Coupled cluster CCSD energy : -109.7155332148189899 Iter. 7: Coupled cluster CCSD energy : -109.7155332984277152 Iter. 8: Coupled cluster CCSD energy : -109.7155332934186305 CCSD energy converged to within 0.10D-07 is -109.715533293419 Final 2-norm of the CC vector function: 6.32573129D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.4829487154 Total RSTAR energy: -109.7018242312 Total CCSD energy: -109.7155332934 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5394657063 14.6796086035 2 0.7200611109 19.5938595435 3 0.7587917919 20.6477749844 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.176067587071060 @@ 1 2 -108.995472182514703 @@ 1 3 -108.956741501533102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2762 % Double Excitation Contribution : 3.7238 % ||T1||/||T2|| : 5.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.039917 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.105658 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.062978 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.058354 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.058354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7202 % Double Excitation Contribution : 3.2798 % ||T1||/||T2|| : 5.4305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.803706 | | 1 1 | 2 5 | 46 | | -0.549920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.056044 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.041985 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.039565 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.051906 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.037779 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.037779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0027 % Double Excitation Contribution : 2.9973 % ||T1||/||T2|| : 5.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.556164 | | 1 1 | 2 5 | 46 | | 0.798711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.038104 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.043495 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.081037 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.038340 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034625 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5218164213 14.1993471268 2 0.6114090858 16.6372875433 3 0.6841210002 18.6158793817 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.193716872127951 @@ 1 2 -109.104124207612443 @@ 1 3 -109.031412293250227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0756 % Double Excitation Contribution (+/-): 0.1503 % / 0.7741 % ||T1||/||T2|| : 10.3529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.991337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044696 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030572 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.029388 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6594 % Double Excitation Contribution (+/-): 0.0554 % / 0.2852 % ||T1||/||T2|| : 17.1056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.018521 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017060 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199659 Printed all double excitations greater than 0.011672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9879 % Double Excitation Contribution (+/-): 0.3034 % / 0.7087 % ||T1||/||T2|| : 9.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.975635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.022207 | | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | -0.020326 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.023599 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.029457 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023227 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.021864 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023227 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.021864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020121 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4807465022 13.0817777795 2 0.6815437949 18.5457500585 3 0.8327705251 22.6608387171 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.234786791197934 @@ 2 2 -109.033989498536059 @@ 2 3 -108.882762768325108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8167 % Double Excitation Contribution : 4.1833 % ||T1||/||T2|| : 4.7858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054869 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138479 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068896 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.042150 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.041255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2257 % Double Excitation Contribution : 3.7743 % ||T1||/||T2|| : 5.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.968771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060502 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064361 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050848 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051755 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047740 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.040929 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.068501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5025 % Double Excitation Contribution : 2.4975 % ||T1||/||T2|| : 6.2482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.973286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.039096 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033011 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.032670 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.036574 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.049039 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.034157 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.042868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4198496418 11.4246899131 2 0.6674937153 18.1634279442 3 0.7658418212 20.8396160418 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.295683651631904 @@ 2 2 -109.048039578138955 @@ 2 3 -108.949691472178969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.0772 % / 0.5398 % ||T1||/||T2|| : 12.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.983537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.041094 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023448 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020111 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.020985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7621 % Double Excitation Contribution (+/-): 0.3123 % / 0.9256 % ||T1||/||T2|| : 8.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.974412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.031040 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.022677 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023783 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025977 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023896 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.033789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3484 % Double Excitation Contribution (+/-): 0.1114 % / 0.5402 % ||T1||/||T2|| : 12.3477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964311 | | 2 1 | 3 5 | 23 | | 0.208655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024857 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022378 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024552 | | 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016335 | | 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.016294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016144 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4807465022 13.0817777795 2 0.6815437949 18.5457500585 3 0.8327705251 22.6608387171 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.234786791197934 @@ 3 2 -109.033989498536073 @@ 3 3 -108.882762768325108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8167 % Double Excitation Contribution : 4.1833 % ||T1||/||T2|| : 4.7858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054869 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138479 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068896 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041255 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.042150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2257 % Double Excitation Contribution : 3.7743 % ||T1||/||T2|| : 5.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.968771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060502 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051755 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047740 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064361 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050848 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.040929 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.068501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5025 % Double Excitation Contribution : 2.4975 % ||T1||/||T2|| : 6.2482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.973286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.039096 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033011 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.032670 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.036574 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.034157 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.049039 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.042868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031607 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4198496418 11.4246899131 2 0.6674937153 18.1634279442 3 0.7658418212 20.8396160418 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.295683651631904 @@ 3 2 -109.048039578138955 @@ 3 3 -108.949691472178969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.0772 % / 0.5398 % ||T1||/||T2|| : 12.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.983537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.041094 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023448 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020985 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7621 % Double Excitation Contribution (+/-): 0.3123 % / 0.9256 % ||T1||/||T2|| : 8.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.974412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.031040 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025977 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023896 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.022677 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023783 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.033789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3484 % Double Excitation Contribution (+/-): 0.1114 % / 0.5402 % ||T1||/||T2|| : 12.3477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964311 | | 3 1 | 3 5 | 23 | | 0.208655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024857 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022378 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024552 | | 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016335 | | 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.016294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016144 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9913594084 26.9762617513 2 0.9994801671 27.1972388380 3 1.1625142153 31.6336209612 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.724173885050234 @@ 4 2 -108.716053126287960 @@ 4 3 -108.553019078149660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5076 % Double Excitation Contribution : 8.4924 % ||T1||/||T2|| : 3.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.669191 | | 3 2 | 1 1 | 11 | | 0.669191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.191222 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.066626 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.066626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.191319 Printed all double excitations greater than 0.058283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0419 % Double Excitation Contribution : 3.9581 % ||T1||/||T2|| : 4.9259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.684895 | | 3 2 | 1 1 | 11 | | 0.684895 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.045090 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.045090 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059111 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2487 % Double Excitation Contribution : 89.7513 % ||T1||/||T2|| : 0.3379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.149084 | | 3 2 | 1 1 | 11 | | 0.149084 | | 4 1 | 1 5 | 9 | | 0.237858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.863438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.064027 Printed all double excitations greater than 0.189474 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9797501193 26.6603569255 2 0.9900962378 26.9418891327 3 1.1382406724 30.9731042606 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.735783174137694 @@ 4 2 -108.725437055580372 @@ 4 3 -108.577292620999231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8631 % Double Excitation Contribution (+/-): 0.2574 % / 0.8795 % ||T1||/||T2|| : 9.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688513 | | 3 2 | 1 1 | 11 | | 0.688513 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029769 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8099 % Double Excitation Contribution (+/-): 0.2946 % / 2.8955 % ||T1||/||T2|| : 5.5088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.686548 | | 3 2 | 1 1 | 11 | | 0.686548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.123645 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.038009 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.038009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9930 % Double Excitation Contribution (+/-): 1.4427 % / 77.5643 % ||T1||/||T2|| : 0.5155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.319483 | | 3 2 | 1 1 | 11 | | 0.319483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.184345 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.184345 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.799555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.091636 Printed all double excitations greater than 0.177772 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -109.7155332934186305 Iter. 1: Coupled cluster CC3 energy : -109.7188881726194154 Iter. 2: Coupled cluster CC3 energy : -109.7189937171444711 Iter. 3: Coupled cluster CC3 energy : -109.7190669093363624 Iter. 4: Coupled cluster CC3 energy : -109.7190714957723543 Iter. 5: Coupled cluster CC3 energy : -109.7190704678010462 Iter. 6: Coupled cluster CC3 energy : -109.7190704900256009 Iter. 7: Coupled cluster CC3 energy : -109.7190705127741808 Iter. 8: Coupled cluster CC3 energy : -109.7190705132802861 CC3 energy converged to within 0.10D-07 is -109.719070513280 Final 2-norm of the CC vector function: 1.70527343D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.4829487154 Total RSTAR energy: -109.7155332934 Total CC3 energy: -109.7190705133 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.758792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5404080892 14.7052521457 2 0.7203621953 19.6020524674 3 0.7586835179 20.6448286985 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.178662424068520 @@ 1 2 -108.998708317952293 @@ 1 3 -108.960386995411412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7604 % Double Excitation Contribution : 4.2396 % ||T1||/||T2|| : 4.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045589 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112612 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065410 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062567 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1335 % Double Excitation Contribution : 3.8665 % ||T1||/||T2|| : 4.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.779747 | | 1 1 | 2 5 | 46 | | -0.578528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.063660 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.042981 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.045117 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.055786 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043414 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4800 % Double Excitation Contribution : 3.5200 % ||T1||/||T2|| : 5.2354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.569319 | | 1 1 | 2 5 | 46 | | 0.786223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.046009 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.052762 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.081831 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.042732 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.042732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037523 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= 0.758684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540408 14.705251 2 0.720362 19.602050 3 0.758683 20.644827 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.960387067917452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7604 % Double Excitation Contribution : 4.2396 % ||T1||/||T2|| : 4.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045589 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112612 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065410 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062567 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1335 % Double Excitation Contribution : 3.8665 % ||T1||/||T2|| : 4.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.779748 | | 1 1 | 2 5 | 46 | | -0.578526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.063661 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.042981 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.045117 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.055786 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043414 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4800 % Double Excitation Contribution : 3.5200 % ||T1||/||T2|| : 5.2354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.569318 | | 1 1 | 2 5 | 46 | | 0.786224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.046009 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.052761 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.081832 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.042732 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.042732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037523 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= 0.720362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540408 14.705242 2 0.720361 19.602032 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.998709074723052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7658 % Double Excitation Contribution : 4.2342 % ||T1||/||T2|| : 4.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045519 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112534 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065391 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062523 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1410 % Double Excitation Contribution : 3.8590 % ||T1||/||T2|| : 4.9914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.779856 | | 1 1 | 2 5 | 46 | | -0.578445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.063543 | | 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.042966 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.045025 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.055770 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043324 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039288 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540400 14.705039 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.178670274558854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7917 % Double Excitation Contribution : 4.2083 % ||T1||/||T2|| : 4.7710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045184 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112158 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065294 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062332 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041028 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.684121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230670997 14.2333798170 2 0.6123573218 16.6630903566 3 0.6861895238 18.6721667743 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.196003413599669 @@ 1 2 -109.106713191506358 @@ 1 3 -109.032880989432243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9613 % Double Excitation Contribution (+/-): 0.1692 % / 0.8695 % ||T1||/||T2|| : 9.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047404 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032310 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031374 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6272 % Double Excitation Contribution (+/-): 0.0616 % / 0.3112 % ||T1||/||T2|| : 16.3471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019790 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017501 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7702 % Double Excitation Contribution (+/-): 0.3743 % / 0.8554 % ||T1||/||T2|| : 8.9619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.974132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.024279 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.027768 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.034348 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026847 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023305 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026847 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022179 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= 0.686190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523069 14.233420 2 0.612358 16.663105 3 0.686194 18.672284 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.032876694297556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9613 % Double Excitation Contribution (+/-): 0.1692 % / 0.8695 % ||T1||/||T2|| : 9.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047404 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032310 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031374 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6272 % Double Excitation Contribution (+/-): 0.0616 % / 0.3112 % ||T1||/||T2|| : 16.3471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019790 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017501 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7702 % Double Excitation Contribution (+/-): 0.3743 % / 0.8554 % ||T1||/||T2|| : 8.9619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.974132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.024279 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.027768 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.034348 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026847 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023305 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026847 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022179 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= 0.612358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523059 14.233172 2 0.612350 16.662890 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.106720541438420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9633 % Double Excitation Contribution (+/-): 0.1689 % / 0.8679 % ||T1||/||T2|| : 9.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047354 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032283 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031342 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6277 % Double Excitation Contribution (+/-): 0.0615 % / 0.3109 % ||T1||/||T2|| : 16.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988200 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019768 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017495 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012204 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523054 14.233036 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.196016063412330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9659 % Double Excitation Contribution (+/-): 0.1684 % / 0.8656 % ||T1||/||T2|| : 9.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047280 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032243 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031297 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020338 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.832771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4812855118 13.0964449766 2 0.6828256628 18.5806314577 3 0.8319039009 22.6372566736 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.237785001467870 @@ 2 2 -109.036244850523488 @@ 2 3 -108.887166612365434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3740 % Double Excitation Contribution : 4.6260 % ||T1||/||T2|| : 4.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.045022 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.044195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2788 % Double Excitation Contribution : 4.7212 % ||T1||/||T2|| : 4.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074838 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054715 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061253 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051623 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.081150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2043 % Double Excitation Contribution : 2.7957 % ||T1||/||T2|| : 5.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.972257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051105 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.035846 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.045307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 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= 0.831904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481285 13.096442 2 0.682825 18.580606 3 0.831904 22.637270 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.887166127560477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3740 % Double Excitation Contribution : 4.6260 % ||T1||/||T2|| : 4.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.045022 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.044195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2788 % Double Excitation Contribution : 4.7212 % ||T1||/||T2|| : 4.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074838 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054715 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061253 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051623 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.081150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2043 % Double Excitation Contribution : 2.7957 % ||T1||/||T2|| : 5.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.972257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051105 | | 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.035846 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.045307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 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= 0.682825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481279 13.096265 2 0.682771 18.579150 Converged root to diff. 0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.036299276294599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3934 % Double Excitation Contribution : 4.6066 % ||T1||/||T2|| : 4.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061391 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144682 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070751 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044902 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.044072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195339 Printed all double excitations greater than 0.042926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3249 % Double Excitation Contribution : 4.6751 % ||T1||/||T2|| : 4.5155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071706 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074353 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054585 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.060795 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051490 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.080494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043244 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481274 13.096141 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.237796163822438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4170 % Double Excitation Contribution : 4.5830 % ||T1||/||T2|| : 4.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060984 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144335 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070672 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044756 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.043923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042816 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.765842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4209730246 11.4552587151 2 0.6688802330 18.2011570094 3 0.7648202970 20.8118189539 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.298097488656651 @@ 2 2 -109.050190280325467 @@ 2 3 -108.954250216256440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.0856 % / 0.5907 % ||T1||/||T2|| : 12.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.983190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021238 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3910 % / 1.1511 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.972595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026815 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025613 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030671 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025848 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.039876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.1254 % / 0.6000 % ||T1||/||T2|| : 11.6988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.963523 | | 2 1 | 3 5 | 23 | | 0.209890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 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= 0.764820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420973 11.455246 2 0.668878 18.201090 3 0.764821 20.811828 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.954249894621043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.0856 % / 0.5907 % ||T1||/||T2|| : 12.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.983190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021238 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3910 % / 1.1511 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.972595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026815 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025613 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030671 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025848 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.039876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.1254 % / 0.6000 % ||T1||/||T2|| : 11.6988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.963523 | | 2 1 | 3 5 | 23 | | 0.209890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 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= 0.668878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420960 11.454914 2 0.668837 18.199984 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.050233400709786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.0854 % / 0.5895 % ||T1||/||T2|| : 12.1320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.983201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042740 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024144 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021210 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4673 % Double Excitation Contribution (+/-): 0.3886 % / 1.1442 % ||T1||/||T2|| : 8.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.972655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036763 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026681 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025573 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030521 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025804 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.039689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024761 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420937 11.454282 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.298133388531781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3291 % Double Excitation Contribution (+/-): 0.0848 % / 0.5861 % ||T1||/||T2|| : 12.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.983229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042615 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024106 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021140 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016382 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.832771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4812855118 13.0964449766 2 0.6828256628 18.5806314577 3 0.8319039009 22.6372566736 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.237785001467884 @@ 3 2 -109.036244850523488 @@ 3 3 -108.887166612365419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3740 % Double Excitation Contribution : 4.6260 % ||T1||/||T2|| : 4.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044195 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.045022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2788 % Double Excitation Contribution : 4.7212 % ||T1||/||T2|| : 4.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061253 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051623 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074838 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054715 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.081150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2043 % Double Excitation Contribution : 2.7957 % ||T1||/||T2|| : 5.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.972257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.035846 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051105 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.045307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 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= 0.831904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481285 13.096442 2 0.682825 18.580606 3 0.831904 22.637270 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.887166127560462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3740 % Double Excitation Contribution : 4.6260 % ||T1||/||T2|| : 4.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044195 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.045022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2788 % Double Excitation Contribution : 4.7212 % ||T1||/||T2|| : 4.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061253 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051623 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074838 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054715 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.081150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2043 % Double Excitation Contribution : 2.7957 % ||T1||/||T2|| : 5.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.972257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 | | 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.035846 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051105 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.045307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 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= 0.682825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481279 13.096265 2 0.682771 18.579150 Converged root to diff. 0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.036299276294613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3934 % Double Excitation Contribution : 4.6066 % ||T1||/||T2|| : 4.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061391 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144682 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070751 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044072 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.044902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195339 Printed all double excitations greater than 0.042926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3249 % Double Excitation Contribution : 4.6751 % ||T1||/||T2|| : 4.5155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071706 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.060795 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051490 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074353 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054585 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.080494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043244 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481274 13.096141 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.237796163822452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4170 % Double Excitation Contribution : 4.5830 % ||T1||/||T2|| : 4.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060984 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144335 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070672 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.043923 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.044756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042816 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.765842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4209730246 11.4552587151 2 0.6688802330 18.2011570094 3 0.7648202970 20.8118189539 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.298097488656651 @@ 3 2 -109.050190280325467 @@ 3 3 -108.954250216256426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.0856 % / 0.5907 % ||T1||/||T2|| : 12.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.983190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022241 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3910 % / 1.1511 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.972595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030671 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025848 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026815 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025613 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.039876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.1254 % / 0.6000 % ||T1||/||T2|| : 11.6988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.963523 | | 3 1 | 3 5 | 23 | | 0.209890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 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= 0.764820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420973 11.455246 2 0.668878 18.201090 3 0.764821 20.811828 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.954249894621043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.0856 % / 0.5907 % ||T1||/||T2|| : 12.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.983190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022241 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3910 % / 1.1511 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.972595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030671 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025848 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026815 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025613 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.039876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.1254 % / 0.6000 % ||T1||/||T2|| : 11.6988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.963523 | | 3 1 | 3 5 | 23 | | 0.209890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 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= 0.668878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420960 11.454914 2 0.668837 18.199984 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.050233400709786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.0854 % / 0.5895 % ||T1||/||T2|| : 12.1320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.983201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042740 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024144 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022211 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4673 % Double Excitation Contribution (+/-): 0.3886 % / 1.1442 % ||T1||/||T2|| : 8.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.972655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036763 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030521 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025804 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026681 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025573 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.039689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024761 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420937 11.454282 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.298133388531781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3291 % Double Excitation Contribution (+/-): 0.0848 % / 0.5861 % ||T1||/||T2|| : 12.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.983229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042615 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024106 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022136 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016382 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.162514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9866516969 26.8481584057 2 1.0000298891 27.2121975333 3 1.0982462408 29.8848004160 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.732418816381028 @@ 4 2 -108.719040624197774 @@ 4 3 -108.620824272462698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7638 % Double Excitation Contribution : 16.2362 % ||T1||/||T2|| : 2.2714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.639540 | | 3 2 | 1 1 | 11 | | 0.639540 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.311414 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.087497 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.087497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.183045 Printed all double excitations greater than 0.080588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1155 % Double Excitation Contribution : 4.8845 % ||T1||/||T2|| : 4.4128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.681575 | | 3 2 | 1 1 | 11 | | 0.681575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051378 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.051378 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.068573 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.068573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.044202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8264 % Double Excitation Contribution : 86.1736 % ||T1||/||T2|| : 0.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.234550 | | 3 2 | 1 1 | 11 | | 0.234550 | | 4 1 | 1 5 | 9 | | 0.161425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.188052 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.188052 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.838970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.074368 Printed all double excitations greater than 0.185659 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= 1.098246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.986814 26.852569 2 1.000016 27.211818 3 1.099505 29.919054 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= 1.099505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.986811 26.852504 2 1.000017 27.211848 3 1.099481 29.918398 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.619589595774158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0300 % Double Excitation Contribution : 15.9700 % ||T1||/||T2|| : 2.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.640579 | | 3 2 | 1 1 | 11 | | 0.640579 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.307800 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.086997 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.086997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.183336 Printed all double excitations greater than 0.079925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1357 % Double Excitation Contribution : 4.8643 % ||T1||/||T2|| : 4.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.681648 | | 3 2 | 1 1 | 11 | | 0.681648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051256 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.051256 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.068347 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.068347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6307 % Double Excitation Contribution : 86.3693 % ||T1||/||T2|| : 0.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.232032 | | 3 2 | 1 1 | 11 | | 0.232032 | | 4 1 | 1 5 | 9 | | 0.162755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.187084 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.187084 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.840152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.073840 Printed all double excitations greater than 0.185870 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= 1.000017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987040 26.858728 2 0.999996 27.211280 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.719074350018687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4132 % Double Excitation Contribution : 15.5868 % ||T1||/||T2|| : 2.3272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.642071 | | 3 2 | 1 1 | 11 | | 0.642071 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.302532 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.086252 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.086252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.183753 Printed all double excitations greater than 0.078960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1660 % Double Excitation Contribution : 4.8340 % ||T1||/||T2|| : 4.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.681754 | | 3 2 | 1 1 | 11 | | 0.681754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051024 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.051024 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.068038 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.068038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043973 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.987040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987070 26.859533 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.732000825022254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4589 % Double Excitation Contribution : 15.5411 % ||T1||/||T2|| : 2.3312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.642247 | | 3 2 | 1 1 | 11 | | 0.642247 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.301893 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.086183 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.086183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.183803 Printed all double excitations greater than 0.078844 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.138241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9809111872 26.6919511901 2 0.9819176157 26.7193375020 3 1.0723916226 29.1812604658 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.738159326102959 @@ 4 2 -108.737152897630139 @@ 4 3 -108.646678890691717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5906 % Double Excitation Contribution (+/-): 0.3269 % / 1.0826 % ||T1||/||T2|| : 8.3636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.687595 | | 3 2 | 1 1 | 11 | | 0.687595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034456 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1634 % Double Excitation Contribution (+/-): 0.3835 % / 7.4531 % ||T1||/||T2|| : 3.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.669758 | | 3 2 | 1 1 | 11 | | 0.669758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.229123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7971 % Double Excitation Contribution (+/-): 2.7804 % / 52.4225 % ||T1||/||T2|| : 0.9008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.466732 | | 3 2 | 1 1 | 11 | | 0.466732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.217052 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.150884 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.217052 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.622022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.133861 Printed all double excitations greater than 0.148597 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= 1.072392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980880 26.691103 2 0.982214 26.727407 3 1.073672 29.216098 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= 1.073672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980883 26.691172 2 0.982211 26.727317 3 1.073648 29.215452 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.645422360080246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5964 % Double Excitation Contribution (+/-): 0.3252 % / 1.0784 % ||T1||/||T2|| : 8.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.687619 | | 3 2 | 1 1 | 11 | | 0.687619 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034351 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3522 % Double Excitation Contribution (+/-): 0.3813 % / 7.2665 % ||T1||/||T2|| : 3.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.670443 | | 3 2 | 1 1 | 11 | | 0.670443 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.225627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192200 Printed all double excitations greater than 0.055309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.1455 % Double Excitation Contribution (+/-): 2.7283 % / 53.1262 % ||T1||/||T2|| : 0.8890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.463325 | | 3 2 | 1 1 | 11 | | 0.463325 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.216020 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.216020 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.627811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.132884 Printed all double excitations greater than 0.149472 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= 0.982211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980850 26.690282 2 0.982589 26.737617 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= 0.982589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980851 26.690301 2 0.982590 26.737622 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.736480950386920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.3229 % / 1.0721 % ||T1||/||T2|| : 8.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.687642 | | 3 2 | 1 1 | 11 | | 0.687642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034203 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5946 % Double Excitation Contribution (+/-): 0.3783 % / 7.0270 % ||T1||/||T2|| : 3.5361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.671324 | | 3 2 | 1 1 | 11 | | 0.671324 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.221088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192452 Printed all double excitations greater than 0.054426 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.980851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980847 26.690212 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.738223225015730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.3229 % / 1.0721 % ||T1||/||T2|| : 8.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.687642 | | 3 2 | 1 1 | 11 | | 0.687642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034203 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -109.4829487154 Total MP2 energy: -109.7009706832 Total CC2 energy: -109.7018242312 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5437923 | 14.79734 | 119348.606 | 97.63 | | ^1A1 | 2 | 0.7220188 | 19.64713 | 158464.800 | 97.49 | | ^1A1 | 3 | 0.7627158 | 20.75455 | 167396.769 | 98.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5247478 | 14.27911 | 115168.829 | 99.37 | | ^3A1 | 2 | 0.6101946 | 16.60424 | 133922.239 | 99.80 | | ^3A1 | 3 | 0.6852983 | 18.64792 | 150405.588 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4871500 | 13.25602 | 106917.055 | 97.63 | | ^1B1 | 2 | 0.6799306 | 18.50185 | 149227.524 | 96.74 | | ^1B1 | 3 | 0.8352239 | 22.72760 | 183310.458 | 98.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4211977 | 11.46137 | 92442.204 | 99.62 | | ^3B1 | 2 | 0.6665138 | 18.13676 | 146282.877 | 98.88 | | ^3B1 | 3 | 0.7681800 | 20.90324 | 168596.030 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4871500 | 13.25602 | 106917.055 | 97.63 | | ^1B2 | 2 | 0.6799306 | 18.50185 | 149227.524 | 96.74 | | ^1B2 | 3 | 0.8352239 | 22.72760 | 183310.458 | 98.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4211977 | 11.46137 | 92442.204 | 99.62 | | ^3B2 | 2 | 0.6665138 | 18.13676 | 146282.877 | 98.88 | | ^3B2 | 3 | 0.7681800 | 20.90324 | 168596.030 | 99.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0014938 | 27.25203 | 219802.481 | 96.93 | | ^1A2 | 2 | 1.0035966 | 27.30925 | 220263.997 | 97.27 | | ^1A2 | 3 | 1.3099395 | 35.64527 | 287498.482 | 97.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9833014 | 26.75699 | 215809.714 | 99.13 | | ^3A2 | 2 | 1.0030888 | 27.29543 | 220152.540 | 98.96 | | ^3A2 | 3 | 1.2701131 | 34.56154 | 278757.603 | 99.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.1580319645 2 ^1A1 -108.9798054695 3 ^1A1 -108.9391084243 1 ^3A1 -109.1770764311 2 ^3A1 -109.0916296061 3 ^3A1 -109.0165259416 1 ^1B1 -109.2146742783 2 ^1B1 -109.0218935986 3 ^1B1 -108.8666003196 1 ^3B1 -109.2806265557 2 ^3B1 -109.0353103945 3 ^3B1 -108.9336441884 1 ^1B2 -109.2146742783 2 ^1B2 -109.0218935986 3 ^1B2 -108.8666003196 1 ^3B2 -109.2806265557 2 ^3B2 -109.0353103945 3 ^3B2 -108.9336441884 1 ^1A2 -108.7003304274 2 ^1A2 -108.6982276064 3 ^1A2 -108.3918847517 1 ^3A2 -108.7185228162 2 ^3A2 -108.6987354447 3 ^3A2 -108.4317111240 Total SCF energy: -109.4829487154 Total RSTAR energy: -109.7018242312 Total CCSD energy: -109.7155332934 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5394657 | 14.67961 | 118399.036 | 96.28 | | ^1A1 | 2 | 0.7200611 | 19.59386 | 158035.145 | 96.72 | | ^1A1 | 3 | 0.7587918 | 20.64777 | 166535.547 | 97.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5218164 | 14.19935 | 114525.466 | 99.08 | | ^3A1 | 2 | 0.6114091 | 16.63729 | 134188.782 | 99.66 | | ^3A1 | 3 | 0.6841210 | 18.61588 | 150147.203 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4807465 | 13.08178 | 105511.660 | 95.82 | | ^1B1 | 2 | 0.6815438 | 18.54575 | 149581.572 | 96.23 | | ^1B1 | 3 | 0.8327705 | 22.66084 | 182772.002 | 97.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4198496 | 11.42469 | 92146.345 | 99.38 | | ^3B1 | 2 | 0.6674937 | 18.16343 | 146497.936 | 98.76 | | ^3B1 | 3 | 0.7658418 | 20.83962 | 168082.850 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4807465 | 13.08178 | 105511.660 | 95.82 | | ^1B2 | 2 | 0.6815438 | 18.54575 | 149581.572 | 96.23 | | ^1B2 | 3 | 0.8327705 | 22.66084 | 182772.002 | 97.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4198496 | 11.42469 | 92146.345 | 99.38 | | ^3B2 | 2 | 0.6674937 | 18.16343 | 146497.936 | 98.76 | | ^3B2 | 3 | 0.7658418 | 20.83962 | 168082.850 | 99.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9913594 | 26.97626 | 217578.239 | 91.51 | | ^1A2 | 2 | 0.9994802 | 27.19724 | 219360.539 | 96.04 | | ^1A2 | 3 | 1.1625142 | 31.63362 | 255142.377 | 10.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9797501 | 26.66036 | 215030.294 | 98.86 | | ^3A2 | 2 | 0.9900962 | 26.94189 | 217301.005 | 96.81 | | ^3A2 | 3 | 1.1382407 | 30.97310 | 249814.950 | 20.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.1760675871 2 ^1A1 -108.9954721825 3 ^1A1 -108.9567415015 1 ^3A1 -109.1937168721 2 ^3A1 -109.1041242076 3 ^3A1 -109.0314122933 1 ^1B1 -109.2347867912 2 ^1B1 -109.0339894985 3 ^1B1 -108.8827627683 1 ^3B1 -109.2956836516 2 ^3B1 -109.0480395781 3 ^3B1 -108.9496914722 1 ^1B2 -109.2347867912 2 ^1B2 -109.0339894985 3 ^1B2 -108.8827627683 1 ^3B2 -109.2956836516 2 ^3B2 -109.0480395781 3 ^3B2 -108.9496914722 1 ^1A2 -108.7241738851 2 ^1A2 -108.7160531263 3 ^1A2 -108.5530190781 1 ^3A2 -108.7357831741 2 ^3A2 -108.7254370556 3 ^3A2 -108.5772926210 Total SCF energy: -109.4829487154 Total RSTAR energy: -109.7155332934 Total CC3 energy: -109.7190705133 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5404002 | 14.70504 | 118604.142 | 95.79 | | ^1A1 | 2 | 0.7203614 | 19.60203 | 158101.060 | 96.14 | | ^1A1 | 3 | 0.7586834 | 20.64483 | 166511.768 | 96.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5230544 | 14.23304 | 114797.182 | 98.97 | | ^3A1 | 2 | 0.6123500 | 16.66289 | 134395.283 | 99.63 | | ^3A1 | 3 | 0.6861938 | 18.67228 | 150602.134 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4812743 | 13.09614 | 105627.509 | 95.42 | | ^1B1 | 2 | 0.6827712 | 18.57915 | 149850.964 | 95.32 | | ^1B1 | 3 | 0.8319044 | 22.63727 | 182581.907 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4209371 | 11.45428 | 92385.019 | 99.33 | | ^3B1 | 2 | 0.6688371 | 18.19998 | 146792.777 | 98.47 | | ^3B1 | 3 | 0.7648206 | 20.81183 | 167858.722 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4812743 | 13.09614 | 105627.509 | 95.42 | | ^1B2 | 2 | 0.6827712 | 18.57915 | 149850.964 | 95.32 | | ^1B2 | 3 | 0.8319044 | 22.63727 | 182581.907 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4209371 | 11.45428 | 92385.019 | 99.33 | | ^3B2 | 2 | 0.6688371 | 18.19998 | 146792.777 | 98.47 | | ^3B2 | 3 | 0.7648206 | 20.81183 | 167858.722 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9870697 | 26.85953 | 216636.754 | 84.46 | | ^1A2 | 2 | 0.9999962 | 27.21128 | 219473.787 | 95.17 | | ^1A2 | 3 | 1.0994809 | 29.91840 | 241308.167 | 13.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9808473 | 26.69021 | 215271.095 | 98.60 | | ^3A2 | 2 | 0.9825896 | 26.73762 | 215653.480 | 92.59 | | ^3A2 | 3 | 1.0736482 | 29.21545 | 235638.530 | 44.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.1786702746 2 ^1A1 -108.9987090747 3 ^1A1 -108.9603870679 1 ^3A1 -109.1960160634 2 ^3A1 -109.1067205414 3 ^3A1 -109.0328766943 1 ^1B1 -109.2377961638 2 ^1B1 -109.0362992763 3 ^1B1 -108.8871661276 1 ^3B1 -109.2981333885 2 ^3B1 -109.0502334007 3 ^3B1 -108.9542498946 1 ^1B2 -109.2377961638 2 ^1B2 -109.0362992763 3 ^1B2 -108.8871661276 1 ^3B2 -109.2981333885 2 ^3B2 -109.0502334007 3 ^3B2 -108.9542498946 1 ^1A2 -108.7320008250 2 ^1A2 -108.7190743500 3 ^1A2 -108.6195895958 1 ^3A2 -108.7382232250 2 ^3A2 -108.7364809504 3 ^3A2 -108.6454223601 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1125.970 152.974 Date and time (Linux) : Wed Oct 9 14:39:19 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 46 seconds Total wall time used in DALTON: 2 minutes 33 seconds Date and time (Linux) : Wed Oct 9 14:39:19 2019 Host name : nazare087.cluster