************************************************************************ *************** 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 14:39:14 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.55724406 Isotope 1 6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.244688 0.000000 1.000000 0.000000 IC 3.244688 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 155755.79 MHz ( 5.195454 cm-1) @ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.706031 -11.424599 -1.714984 -0.779094 -0.334322 -0.045869 Huckel EWMO eigenvalues for symmetry : 2 -0.831542 -0.191558 Huckel EWMO eigenvalues for symmetry : 3 -0.831542 -0.191558 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:14 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -110.389503894 4.27D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.961520 @ MULPOP C -0.28; O 0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.201140290 1.30D+00 -8.12D-01 5 1 1 0 Virial theorem: -V/T = 1.920551 @ MULPOP C -0.11; O 0.11; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.255713712 2.35D-01 -5.46D-02 5 1 1 0 Virial theorem: -V/T = 1.935984 @ MULPOP C -0.39; O 0.39; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.259862140 7.11D-02 -4.15D-03 5 1 1 0 Virial theorem: -V/T = 1.935859 @ MULPOP C -0.38; O 0.38; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.260197170 1.43D-02 -3.35D-04 5 1 1 0 Virial theorem: -V/T = 1.936179 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 6 -111.260213591 1.46D-03 -1.64D-05 5 1 1 0 Virial theorem: -V/T = 1.936107 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 7 -111.260213759 1.41D-04 -1.68D-07 5 1 1 0 Virial theorem: -V/T = 1.936116 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 8 -111.260213760 1.21D-05 -1.42D-09 5 1 1 0 Virial theorem: -V/T = 1.936115 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 9 -111.260213760 1.67D-06 -1.40D-11 5 1 1 0 Virial theorem: -V/T = 1.936115 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 10 -111.260213760 3.20D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.260213759951 3.20D-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 -20.68270836 -11.32080289 -1.72967885 -0.80348608 -0.47215905 0.39561138 0.62662810 1.03769128 1.34095888 1.66957941 2.17904242 2.76932482 3.14513018 3.98801853 5.54442217 7.17185619 2 B1 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613 3.97255115 3 B2 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613 3.97255115 4 A2 1.34095888 3.14513018 E(LUMO) : 0.32752323 au (symmetry 2) - E(HOMO) : -0.47215905 au (symmetry 1) ------------------------------------------ gap : 0.79968228 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.260213759951 @ Nuclear repulsion: 36.923076923077 @ Electronic energy: -148.183290683028 @ Final gradient norm: 0.000000320223 Date and time (Linux) : Wed Oct 9 14:39:14 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0029 0.9957 -0.1179 0.0681 0.0032 0.0653 -0.0612 2 C :s -0.0141 0.0094 0.5375 -0.2738 0.6013 0.1369 -0.5923 3 C :s 0.0071 0.0002 -0.2390 0.2143 0.2933 2.1994 2.0822 4 C :pz -0.0040 0.0217 0.5219 -0.4307 -0.6485 0.1563 0.9093 5 C :pz 0.0022 -0.0080 -0.2116 0.1890 0.0952 1.6561 -1.1544 6 C :dxx 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389 7 C :dyy 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389 8 C :dzz 0.0010 0.0058 0.0714 -0.0562 -0.0430 -0.0129 -0.2014 9 O :s 1.0030 -0.0154 -0.0608 0.0264 0.0184 0.0720 0.0502 10 O :s 0.0185 0.0100 0.8092 0.3680 -0.2038 -0.1485 0.1846 11 O :s -0.0078 -0.0161 -0.4432 0.3526 0.0329 -2.4911 -0.7475 12 O :pz -0.0114 -0.0217 -0.4213 0.9635 0.1131 -0.1199 -0.1733 13 O :pz 0.0056 0.0135 0.2655 -0.2300 -0.0984 0.1808 0.8854 14 O :dxx -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175 15 O :dyy -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175 16 O :dzz 0.0005 0.0034 0.0266 -0.0194 -0.0174 0.0109 -0.0555 Orbital 8 9 10 11 12 13 14 1 C :s -0.8009 -0.0000 0.0253 0.7360 -0.1109 -0.0000 1.0338 2 C :s -3.1487 -0.0000 0.0332 2.9151 -1.9927 -0.0000 2.0540 3 C :s 1.9248 0.0000 -1.7463 0.0710 0.1629 0.0000 -0.5189 4 C :pz 0.1859 -0.0000 -0.1135 0.4057 0.7062 -0.0000 -0.7066 5 C :pz -0.1114 -0.0000 -1.2211 0.5841 0.1032 0.0000 0.5067 6 C :dxx -0.1198 -0.4759 0.3334 0.2636 0.8757 -0.2732 0.4600 7 C :dyy -0.1198 0.4759 0.3334 0.2636 0.8757 0.2732 0.4600 8 C :dzz -0.1800 0.0000 -0.6380 -0.3265 1.1337 0.0000 -0.3320 9 O :s 0.0051 0.0000 -0.0832 0.8347 -0.1158 0.0000 0.9892 10 O :s 0.1220 0.0000 -0.8236 2.9210 -0.4014 0.0000 3.4546 11 O :s 1.2870 -0.0000 3.3648 -6.4561 -1.5305 -0.0000 -5.2848 12 O :pz 0.8142 -0.0000 -0.0778 0.6970 -0.4701 -0.0000 -0.2913 13 O :pz -2.2579 0.0000 0.4629 0.8377 0.8491 0.0000 1.9278 14 O :dxx 0.0422 -0.0528 -0.0569 0.0271 -0.1440 0.5462 0.3435 15 O :dyy 0.0422 0.0528 -0.0569 0.0271 -0.1440 -0.5462 0.3435 16 O :dzz -0.0812 0.0000 -0.0913 0.3246 0.3340 0.0000 -0.5302 Orbital 15 1 C :s -1.7895 2 C :s -6.0038 3 C :s 1.7954 4 C :pz -2.8770 5 C :pz 0.6557 6 C :dxx 0.1846 7 C :dyy 0.1846 8 C :dzz -0.4044 9 O :s 0.9633 10 O :s 4.7831 11 O :s 2.0288 12 O :pz -1.5042 13 O :pz -0.4303 14 O :dxx -0.6904 15 O :dyy -0.6904 16 O :dzz -0.2747 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460 2 C :px -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805 3 C :dxz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137 4 O :px 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052 5 O :px -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919 6 O :dxz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460 2 C :py -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805 3 C :dyz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137 4 O :py 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052 5 O :py -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919 6 O :dyz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9519 -0.5464 2 O :dxy 0.1056 1.0924 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 14:39:14 2019 Host name : nazare079.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6827 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3208 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -111.4816977021405506 Iter. 1: Coupled cluster CC2 energy : -111.4816782411062803 Iter. 2: Coupled cluster CC2 energy : -111.4825303186291876 Iter. 3: Coupled cluster CC2 energy : -111.4826150310496899 Iter. 4: Coupled cluster CC2 energy : -111.4825986768847486 Iter. 5: Coupled cluster CC2 energy : -111.4825990605139623 Iter. 6: Coupled cluster CC2 energy : -111.4825992329386111 Iter. 7: Coupled cluster CC2 energy : -111.4825992188704618 Iter. 8: Coupled cluster CC2 energy : -111.4825992170908933 CC2 energy converged to within 0.10D-07 is -111.482599217091 Final 2-norm of the CC vector function: 3.75722494D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.2602137600 Total MP2 energy: -111.4816977021 Total CC2 energy: -111.4825992171 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5627089839 15.3120903598 2 0.7727982626 21.0289104407 3 0.8101024333 22.0440085621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.919890233174172 @@ 1 2 -110.709800954478808 @@ 1 3 -110.672496783786286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4168 % Double Excitation Contribution : 2.5832 % ||T1||/||T2|| : 6.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.983603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.035373 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.085258 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.044764 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.057430 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.057430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.032144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1742 % Double Excitation Contribution : 1.8258 % ||T1||/||T2|| : 7.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.483363 | | 1 1 | 2 3 | 24 | | 0.843489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.029749 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.046595 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.030079 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1572 % Double Excitation Contribution : 2.8428 % ||T1||/||T2|| : 5.8461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.830006 | | 1 1 | 2 3 | 24 | | 0.485437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.052235 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.051540 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.042497 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.051540 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.042497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033721 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5389908945 14.6666883164 2 0.6443970381 17.5349353862 3 0.7537586085 20.5108150987 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.943608322574349 @@ 1 2 -110.838202179040394 @@ 1 3 -110.728840608544999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3276 % Double Excitation Contribution (+/-): 0.1616 % / 0.5108 % ||T1||/||T2|| : 12.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.992288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032368 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.022982 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.020270 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.028157 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.020270 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.028157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7775 % Double Excitation Contribution (+/-): 0.0548 % / 0.1677 % ||T1||/||T2|| : 21.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.011993 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.010180 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.010656 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.010656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199777 Printed all double excitations greater than 0.009435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0808 % Double Excitation Contribution (+/-): 0.3244 % / 0.5948 % ||T1||/||T2|| : 10.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.936203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.021866 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.024867 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026990 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.019752 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.022917 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.024867 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026990 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.019752 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.022917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019175 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4893504271 13.3159024840 2 0.7187561321 19.5583492651 3 0.7933861743 21.5891360168 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.993248790031714 @@ 2 2 -110.763843084944853 @@ 2 3 -110.689213042753366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5379 % Double Excitation Contribution : 2.4621 % ||T1||/||T2|| : 6.2941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.981637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.042150 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.085130 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.047029 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.042343 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.041165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5912 % Double Excitation Contribution : 3.4088 % ||T1||/||T2|| : 5.3232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052860 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043063 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067438 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047165 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080523 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.048196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution : 1.6088 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.981477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.051109 | | 2 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.025829 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.028611 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.027554 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.029143 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.030865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4040528815 10.9948381999 2 0.6897699352 18.7695947242 3 0.7360474958 20.0288712043 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.078546335581521 @@ 2 2 -110.792829281853983 @@ 2 3 -110.746551721314958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5996 % Double Excitation Contribution (+/-): 0.0848 % / 0.3156 % ||T1||/||T2|| : 15.7718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023953 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.015529 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017706 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (+) 470 | 0.013315 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.018627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.3380 % / 0.7625 % ||T1||/||T2|| : 9.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.960930 | | 2 1 | 2 2 | 7 | | -0.205153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028093 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026676 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032389 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.021207 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022804 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028617 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.023869 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.022518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6240 % Double Excitation Contribution (+/-): 0.0967 % / 0.2792 % ||T1||/||T2|| : 16.2784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.012735 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.012283 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.012907 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014938 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015201 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.012723 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.015953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012263 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4893504271 13.3159024840 2 0.7187561321 19.5583492651 3 0.7933861743 21.5891360168 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.993248790031714 @@ 3 2 -110.763843084944853 @@ 3 3 -110.689213042753380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5379 % Double Excitation Contribution : 2.4621 % ||T1||/||T2|| : 6.2941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.981637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.042150 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.085130 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.047029 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041165 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.042343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5912 % Double Excitation Contribution : 3.4088 % ||T1||/||T2|| : 5.3232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052860 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043063 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080523 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048196 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067438 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution : 1.6088 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.981477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.051109 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.027554 | | 3 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.025829 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.028611 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.029143 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.030865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4040528815 10.9948381999 2 0.6897699352 18.7695947242 3 0.7360474958 20.0288712043 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.078546335581521 @@ 3 2 -110.792829281853969 @@ 3 3 -110.746551721314972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5996 % Double Excitation Contribution (+/-): 0.0848 % / 0.3156 % ||T1||/||T2|| : 15.7718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023953 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.015529 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018627 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.017706 | | 4 2 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.013315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.3380 % / 0.7625 % ||T1||/||T2|| : 9.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.960930 | | 3 1 | 2 2 | 7 | | -0.205153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028093 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028617 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.023869 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022518 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.032389 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.022804 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026676 | | 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.021207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6240 % Double Excitation Contribution (+/-): 0.0967 % / 0.2792 % ||T1||/||T2|| : 16.2784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.012283 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.012735 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.012907 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.014938 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015201 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.012723 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.015953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012263 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8535174444 23.2253911089 2 0.8560129434 23.2932970917 3 1.1578321384 31.5062151681 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.629081772710961 @@ 4 2 -110.626586273687053 @@ 4 3 -110.324767078710252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6689 % Double Excitation Contribution : 2.3311 % ||T1||/||T2|| : 6.4729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.681607 | | 3 2 | 1 1 | 7 | | -0.681607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.035174 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.032204 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.032204 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.035174 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.035174 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.035174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197655 Printed all double excitations greater than 0.030536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2768 % Double Excitation Contribution : 2.7232 % ||T1||/||T2|| : 5.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.683857 | | 3 2 | 1 1 | 7 | | 0.683857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.044574 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041081 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.037618 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.037618 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6419 % Double Excitation Contribution : 2.3581 % ||T1||/||T2|| : 6.4348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.688964 | | 3 2 | 2 1 | 8 | | 0.688964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007563 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 29 | 0.007563 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 31 | -0.006947 | | 3 2 1 1 | 2 2 2 1 | 7 2 | 35 | -0.018398 | | 3 2 1 1 | 4 2 2 1 | 9 2 | 37 | 0.007138 | | 3 2 1 1 | 5 2 2 1 | 10 2 | 38 | 0.007630 | | 3 2 1 1 | 1 2 3 1 | 11 2 | 39 | -0.011127 | | 3 2 1 1 | 2 2 3 1 | 12 2 | 40 | 0.007575 | | 3 2 1 1 | 3 2 3 1 | 13 2 | 41 | 0.007862 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 58 | -0.006947 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 147 | 0.006884 | | 3 2 1 1 | 2 2 1 2 | 2 7 | 170 | -0.018398 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 174 | 0.006884 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 175 | -0.014983 | | 3 2 1 1 | 2 4 1 2 | 2 9 | 226 | 0.007138 | | 3 2 1 1 | 2 5 1 2 | 2 10 | 254 | 0.007630 | | 3 2 1 1 | 2 1 1 3 | 2 11 | 282 | -0.011127 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.007961 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.017574 | | 3 2 1 1 | 2 2 1 3 | 2 12 | 310 | 0.007575 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.017574 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.024355 | | 3 2 1 1 | 3 2 3 3 | 13 12 | 321 | 0.009387 | | 3 2 1 1 | 2 3 1 3 | 2 13 | 338 | 0.007862 | | 3 2 1 1 | 2 3 3 3 | 12 13 | 348 | 0.009387 | | 4 2 2 1 | 1 2 1 2 | 16 7 | 184 | -0.008880 | | 4 2 2 1 | 1 1 1 3 | 16 11 | 296 | -0.012698 | | 4 2 2 1 | 2 1 1 3 | 17 11 | 297 | -0.016681 | | 4 2 2 1 | 2 3 1 3 | 17 13 | 353 | 0.006492 | | 1 2 3 1 | 2 2 1 1 | 19 2 | 47 | -0.015764 | | 1 2 3 1 | 6 2 1 1 | 23 2 | 51 | 0.011139 | | 1 2 3 1 | 10 2 1 1 | 27 2 | 55 | 0.011028 | | 1 2 3 1 | 11 2 1 1 | 28 2 | 56 | 0.009551 | | 1 2 3 1 | 1 1 1 3 | 18 11 | 298 | -0.007691 | | 1 2 3 1 | 2 2 1 3 | 19 12 | 327 | -0.010031 | | 3 1 1 2 | 2 1 1 1 | 2 16 | 422 | 0.011028 | | 3 1 1 2 | 2 2 1 1 | 2 17 | 450 | 0.009551 | | 3 1 1 2 | 2 3 2 1 | 7 18 | 483 | -0.008880 | | 3 1 1 2 | 1 3 3 1 | 11 18 | 487 | -0.012698 | | 3 1 1 2 | 1 4 3 1 | 11 19 | 515 | -0.016681 | | 3 1 1 2 | 3 4 3 1 | 13 19 | 517 | 0.006492 | | 3 1 1 2 | 1 5 3 1 | 11 20 | 543 | -0.007691 | | 3 1 1 2 | 2 6 1 1 | 2 21 | 562 | 0.015764 | | 3 1 1 2 | 2 6 3 1 | 12 21 | 572 | 0.010031 | | 3 1 1 2 | 2 10 1 1 | 2 25 | 674 | -0.011139 | | 4 1 2 2 | 2 1 1 1 | 17 16 | 437 | 0.006831 | | 4 1 2 2 | 1 3 1 1 | 16 18 | 492 | 0.009808 | | 1 1 3 2 | 10 4 1 1 | 27 19 | 531 | 0.006831 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.014251 | | 4 1 1 1 | 1 8 3 2 | 5 19 | 1077 | 0.008453 | | 4 1 1 1 | 2 8 3 2 | 6 19 | 1078 | -0.007380 | | 4 1 1 1 | 1 9 1 2 | 1 20 | 1089 | -0.008476 | | 4 1 1 1 | 2 9 1 2 | 2 20 | 1090 | -0.010145 | | 4 1 1 1 | 1 9 3 2 | 5 20 | 1093 | 0.006465 | | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.008277 | | 4 1 1 1 | 1 11 1 2 | 1 22 | 1121 | -0.029140 | | 4 1 1 1 | 1 11 2 2 | 3 22 | 1123 | -0.008300 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.025683 | | 4 1 1 1 | 1 11 3 2 | 5 22 | 1125 | -0.006410 | | 4 1 1 1 | 2 11 3 2 | 6 22 | 1126 | -0.027512 | | 4 1 1 1 | 1 2 1 3 | 1 24 | 1153 | 0.007301 | | 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.010199 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.022065 | | 4 1 1 1 | 1 11 1 3 | 1 33 | 1297 | 0.008453 | | 4 1 1 1 | 2 11 1 3 | 2 33 | 1298 | -0.007380 | | 4 1 1 1 | 1 11 3 3 | 5 33 | 1301 | -0.009162 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.022065 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.014865 | | 3 1 2 1 | 4 8 1 2 | 10 19 | 1082 | 0.009276 | | 3 1 2 1 | 5 8 1 2 | 11 19 | 1083 | -0.006699 | | 3 1 2 1 | 1 9 1 2 | 7 20 | 1095 | 0.006237 | | 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | -0.015702 | | 3 1 2 1 | 4 9 1 2 | 10 20 | 1098 | -0.008083 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.021849 | | 3 1 2 1 | 1 10 1 2 | 7 21 | 1111 | -0.008780 | | 3 1 2 1 | 2 10 1 2 | 8 21 | 1112 | 0.009652 | | 3 1 2 1 | 1 11 1 2 | 7 22 | 1127 | 0.008296 | | 3 1 2 1 | 2 11 1 2 | 8 22 | 1128 | -0.007484 | | 3 1 2 1 | 5 2 1 3 | 11 24 | 1163 | -0.013647 | | 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | 0.008270 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.014865 | | 3 1 2 1 | 2 11 1 3 | 8 33 | 1304 | 0.008476 | | 3 1 2 1 | 3 11 1 3 | 9 33 | 1305 | -0.010145 | | 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | -0.010199 | | 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.008270 | | 2 1 3 1 | 3 8 1 2 | 14 19 | 1086 | -0.009162 | | 2 1 3 1 | 3 9 1 2 | 14 20 | 1102 | 0.009180 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.029958 | | 2 1 3 1 | 5 1 1 3 | 16 23 | 1152 | 0.009017 | | 2 1 3 1 | 5 2 1 3 | 16 24 | 1168 | -0.016651 | | 2 1 3 1 | 1 10 1 3 | 12 32 | 1292 | 0.009276 | | 2 1 3 1 | 2 10 1 3 | 13 32 | 1293 | -0.006699 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.014251 | | 2 1 3 1 | 1 11 1 3 | 12 33 | 1308 | -0.006465 | | 2 1 3 1 | 3 11 1 3 | 14 33 | 1310 | 0.006237 | | 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | -0.015702 | | 4 2 1 2 | 1 1 1 1 | 1 34 | 1313 | -0.008083 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.021849 | | 4 2 1 2 | 1 1 3 1 | 5 34 | 1317 | 0.009180 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.025683 | | 4 2 1 2 | 2 5 1 1 | 2 38 | 1378 | -0.016651 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.008277 | | 3 2 2 2 | 1 2 1 1 | 7 35 | 1335 | -0.006410 | | 3 2 2 2 | 2 2 1 1 | 8 35 | 1336 | -0.027512 | | 3 2 2 2 | 3 2 1 1 | 9 35 | 1337 | 0.008296 | | 3 2 2 2 | 4 2 1 1 | 10 35 | 1338 | -0.007484 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.029958 | | 3 2 2 2 | 1 4 1 1 | 7 37 | 1367 | 0.009017 | | 3 2 2 2 | 2 4 1 1 | 8 37 | 1368 | 0.007301 | | 3 2 2 2 | 1 5 1 1 | 7 38 | 1383 | -0.013647 | | 2 2 3 2 | 3 1 1 1 | 14 34 | 1326 | 0.008780 | | 2 2 3 2 | 4 1 1 1 | 15 34 | 1327 | 0.009652 | | 2 2 3 2 | 2 2 1 1 | 13 35 | 1341 | -0.029140 | | 2 2 3 2 | 4 2 1 1 | 15 35 | 1343 | -0.008300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.006142 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8272172982 22.5097277269 2 0.8524109850 23.1952828186 3 1.1290188963 30.7221669684 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.655381918872706 @@ 4 2 -110.630188232055630 @@ 4 3 -110.353580320757914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2985 % Double Excitation Contribution (+/-): 0.1976 % / 0.5038 % ||T1||/||T2|| : 11.8980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678723 | | 3 2 | 1 1 | 7 | | 0.678723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 7 1 | (-) 7 | 0.006427 | | 3 2 1 1 | 4 1 2 1 | 9 1 | (-) 9 | -0.003477 | | 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | -0.003771 | | 3 2 1 1 | 1 1 3 1 | 11 1 | (-) 11 | 0.004607 | | 3 2 1 1 | 3 1 3 1 | 13 1 | (-) 13 | -0.003750 | | 3 2 1 1 | 2 1 1 2 | 2 6 | (+) 142 | 0.003822 | | 3 2 1 1 | 1 2 1 2 | 1 7 | (+) 169 | -0.003822 | | 3 2 1 1 | 1 2 1 2 | 1 7 | (-) 169 | -0.006427 | | 3 2 1 1 | 1 4 1 2 | 1 9 | (-) 225 | 0.003477 | | 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | 0.003771 | | 3 2 1 1 | 1 1 1 3 | 1 11 | (-) 281 | -0.004607 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.004649 | | 3 2 1 1 | 3 1 3 3 | 13 11 | (-) 293 | -0.003608 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.004649 | | 3 2 1 1 | 1 3 1 3 | 1 13 | (-) 337 | 0.003750 | | 3 2 1 1 | 1 3 3 3 | 11 13 | (-) 347 | 0.003608 | | 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.004817 | | 1 2 3 1 | 2 1 1 1 | 19 1 | (-) 19 | 0.006117 | | 1 2 3 1 | 6 1 1 1 | 23 1 | (-) 23 | -0.004380 | | 1 2 3 1 | 10 1 1 1 | 27 1 | (+) 27 | 0.004487 | | 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | -0.007219 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005831 | | 1 2 3 1 | 3 1 1 3 | 20 11 | (-) 300 | -0.003436 | | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.006931 | | 3 1 1 2 | 1 1 1 1 | 1 16 | (+) 421 | 0.004487 | | 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | 0.007219 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.006931 | | 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | 0.005831 | | 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.004817 | | 3 1 1 2 | 1 6 1 1 | 1 21 | (-) 561 | 0.006117 | | 3 1 1 2 | 1 7 3 1 | 11 22 | (-) 599 | 0.003436 | | 3 1 1 2 | 1 10 1 1 | 1 25 | (-) 673 | -0.004380 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | -0.004719 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | 0.005257 | | 4 1 1 1 | 1 6 3 2 | 5 17 | (+) 1045 | -0.003852 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | 0.003475 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.003800 | | 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | 0.003800 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.016081 | | 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.003565 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.013658 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.004087 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | 0.005317 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.008469 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.008378 | | 4 1 1 1 | 2 9 3 3 | 6 31 | (+) 1270 | -0.005095 | | 4 1 1 1 | 2 9 3 3 | 6 31 | (-) 1270 | 0.005352 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | -0.009527 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.015376 | | 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.004798 | | 4 1 1 1 | 2 10 2 3 | 4 32 | (+) 1284 | 0.006242 | | 4 1 1 1 | 2 10 2 3 | 4 32 | (-) 1284 | -0.006949 | | 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.004333 | | 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.003565 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.013658 | | 4 1 1 1 | 2 11 2 3 | 4 33 | (-) 1300 | 0.003606 | | 3 1 2 1 | 1 6 1 2 | 7 17 | (+) 1047 | -0.005301 | | 3 1 2 1 | 1 6 1 2 | 7 17 | (-) 1047 | 0.005086 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.007794 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.005878 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | -0.009527 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.015376 | | 3 1 2 1 | 2 8 1 2 | 8 19 | (-) 1080 | 0.003606 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.014323 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.003454 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.012753 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.011659 | | 3 1 2 1 | 4 5 1 3 | 10 27 | (-) 1210 | 0.003972 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | -0.004719 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | 0.005257 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.009763 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.011612 | | 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | 0.003800 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.014323 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.008469 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.008378 | | 2 1 3 1 | 4 6 1 2 | 15 17 | (+) 1055 | -0.005095 | | 2 1 3 1 | 4 6 1 2 | 15 17 | (-) 1055 | 0.005352 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.009763 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.011612 | | 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | 0.004798 | | 2 1 3 1 | 2 7 1 2 | 13 18 | (+) 1069 | 0.006242 | | 2 1 3 1 | 2 7 1 2 | 13 18 | (-) 1069 | -0.006949 | | 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.004333 | | 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.005582 | | 2 1 3 1 | 5 1 1 3 | 16 23 | (+) 1152 | -0.004359 | | 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.005275 | | 2 1 3 1 | 4 2 1 3 | 15 24 | (-) 1167 | -0.003386 | | 2 1 3 1 | 1 5 1 3 | 12 27 | (-) 1212 | -0.004084 | | 2 1 3 1 | 1 8 1 3 | 12 30 | (+) 1260 | -0.003852 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.003475 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | -0.003800 | | 2 1 3 1 | 3 8 1 3 | 14 30 | (+) 1262 | -0.005301 | | 2 1 3 1 | 3 8 1 3 | 14 30 | (-) 1262 | 0.005086 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.007794 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.005878 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.011659 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.016081 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.003454 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.012753 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (-) 1377 | -0.003386 | | 3 2 2 2 | 1 4 1 1 | 7 37 | (+) 1367 | -0.004359 | | 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.005275 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.004087 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | 0.005317 | | 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.005582 | | 2 3 3 3 | 1 2 1 1 | 12 40 | (-) 1420 | 0.003972 | | 2 3 3 3 | 3 2 1 1 | 14 40 | (-) 1422 | -0.004084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1249 % Double Excitation Contribution (+/-): 0.2282 % / 0.6468 % ||T1||/||T2|| : 10.6430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.686256 | | 3 2 | 1 1 | 7 | | 0.686256 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.022029 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.019442 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.019442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3399 % Double Excitation Contribution (+/-): 0.1438 % / 0.5163 % ||T1||/||T2|| : 12.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.685465 | | 3 2 | 2 1 | 8 | | 0.685465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | 0.003572 | | 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | 0.004016 | | 3 2 1 1 | 4 2 2 1 | 9 2 | (-) 37 | -0.003434 | | 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | -0.003771 | | 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005887 | | 3 2 1 1 | 3 2 3 1 | 13 2 | (-) 41 | -0.003791 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | -0.003572 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | 0.005051 | | 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | -0.004016 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | -0.005051 | | 3 2 1 1 | 2 4 1 2 | 2 9 | (-) 226 | 0.003434 | | 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | 0.003771 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.004963 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005887 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.011272 | | 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.004963 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.011272 | | 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 321 | -0.003888 | | 3 2 1 1 | 2 3 1 3 | 2 13 | (-) 338 | 0.003791 | | 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 348 | 0.003888 | | 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.007227 | | 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | -0.007495 | | 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | 0.006450 | | 4 2 2 1 | 2 3 1 3 | 17 13 | (-) 353 | 0.003307 | | 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | 0.005478 | | 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | -0.004735 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | 0.004179 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | -0.007593 | | 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | -0.005498 | | 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | -0.004099 | | 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.004296 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | 0.004179 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | 0.007593 | | 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.004296 | | 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | 0.005498 | | 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.007227 | | 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | 0.007495 | | 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | -0.006450 | | 3 1 1 2 | 3 4 3 1 | 13 19 | (-) 517 | -0.003307 | | 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | 0.004099 | | 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | 0.005478 | | 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | -0.004735 | | 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | 0.004747 | | 4 1 2 2 | 2 6 1 1 | 17 21 | (+) 577 | 0.003784 | | 4 1 2 2 | 2 6 1 1 | 17 21 | (-) 577 | 0.003356 | | 1 1 3 2 | 2 4 1 1 | 19 19 | (-) 523 | 0.003356 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.007059 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.005358 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | 0.003573 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | 0.004175 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | -0.004193 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | 0.005010 | | 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.003967 | | 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | 0.012928 | | 4 1 1 1 | 1 11 2 2 | 3 22 | (-) 1123 | 0.003628 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.012082 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | -0.005545 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | 0.012115 | | 4 1 1 1 | 1 2 1 3 | 1 24 | (-) 1153 | -0.003472 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.006015 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.005761 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.012159 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.005358 | | 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | 0.004548 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.006952 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.012159 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.007260 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.007877 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.007223 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.004902 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | -0.003312 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | 0.007760 | | 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | 0.003977 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | 0.009167 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | -0.010782 | | 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.004293 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | 0.003594 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | -0.004759 | | 3 1 2 1 | 1 11 1 2 | 7 22 | (+) 1127 | 0.003379 | | 3 1 2 1 | 1 11 1 2 | 7 22 | (-) 1127 | -0.003824 | | 3 1 2 1 | 5 2 1 3 | 11 24 | (-) 1163 | 0.003371 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.004500 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.005053 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.007260 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | -0.003573 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | -0.004175 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | -0.004193 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | 0.005010 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.006015 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.005761 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.004500 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.005053 | | 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | 0.004548 | | 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | -0.004520 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.014156 | | 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | -0.003971 | | 2 1 3 1 | 4 2 1 3 | 15 24 | (-) 1167 | -0.003516 | | 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | 0.004821 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.006952 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.004902 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.007059 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | -0.003312 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | 0.007760 | | 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | 0.003977 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | 0.009167 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | -0.010782 | | 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | -0.004520 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.007877 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.012082 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.007223 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (-) 1377 | -0.003516 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | 0.005545 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | 0.004821 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.003967 | | 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | 0.012115 | | 3 2 2 2 | 3 2 1 1 | 9 35 | (-) 1337 | -0.003824 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.014156 | | 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | -0.003971 | | 3 2 2 2 | 2 4 1 1 | 8 37 | (-) 1368 | -0.003472 | | 3 2 2 2 | 1 5 1 1 | 7 38 | (-) 1383 | 0.003371 | | 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | -0.004293 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | 0.003594 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | -0.004759 | | 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | 0.012928 | | 2 2 3 2 | 4 2 1 1 | 15 35 | (-) 1343 | 0.003628 | | 2 3 3 3 | 2 2 1 1 | 13 40 | (+) 1421 | -0.003379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003250 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -111.4825992170908933 Iter. 1: Coupled cluster CCSD energy : -111.4926955844483132 Iter. 2: Coupled cluster CCSD energy : -111.4963068539657769 Iter. 3: Coupled cluster CCSD energy : -111.4962879015619706 Iter. 4: Coupled cluster CCSD energy : -111.4963007190844593 Iter. 5: Coupled cluster CCSD energy : -111.4963013891477743 Iter. 6: Coupled cluster CCSD energy : -111.4963011160719617 Iter. 7: Coupled cluster CCSD energy : -111.4963012502370674 Iter. 8: Coupled cluster CCSD energy : -111.4963012399040281 Iter. 9: Coupled cluster CCSD energy : -111.4963012381308118 CCSD energy converged to within 0.10D-07 is -111.496301238131 Final 2-norm of the CC vector function: 1.37227425D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.2602137600 Total RSTAR energy: -111.4825992171 Total CCSD energy: -111.4963012381 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5579040254 15.1813407875 2 0.7683276512 20.9072589156 3 0.8085092661 22.0006562760 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.938397212727651 @@ 1 2 -110.727973586942667 @@ 1 3 -110.687791972072247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8521 % Double Excitation Contribution : 4.1479 % ||T1||/||T2|| : 4.8072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.111780 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058548 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.069073 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.069073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9270 % Double Excitation Contribution : 3.0730 % ||T1||/||T2|| : 5.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.428385 | | 1 1 | 2 3 | 24 | | 0.865981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.076267 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.036595 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.036595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2661 % Double Excitation Contribution : 3.7339 % ||T1||/||T2|| : 5.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.849520 | | 1 1 | 2 3 | 24 | | 0.426965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.055545 | | 1 1 1 1 | 6 1 2 2 | 17 12 | 148 | 0.038880 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.043742 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.039784 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.049522 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.042783 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.049522 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.042783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038646 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5358150124 14.5802681670 2 0.6454356080 17.5631963108 3 0.7525923462 20.4790794849 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.960486225764299 @@ 1 2 -110.850865630179413 @@ 1 3 -110.743708891967060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9897 % Double Excitation Contribution (+/-): 0.1611 % / 0.8492 % ||T1||/||T2|| : 9.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.044579 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.027494 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.034891 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.034891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6012 % Double Excitation Contribution (+/-): 0.0651 % / 0.3337 % ||T1||/||T2|| : 15.8030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014752 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015485 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.013964 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.013964 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.013546 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.013258 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012750 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.013546 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.013258 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9636 % Double Excitation Contribution (+/-): 0.3125 % / 0.7238 % ||T1||/||T2|| : 9.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.929864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.022841 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.022441 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.022473 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026955 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023423 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.022473 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026955 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020360 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832823941 13.1507829089 2 0.7204379176 19.6041129760 3 0.7895459146 21.4846372346 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.013018843990807 @@ 2 2 -110.775863320502836 @@ 2 3 -110.706755323493297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6917 % Double Excitation Contribution : 4.3083 % ||T1||/||T2|| : 4.7129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049876 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122637 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.061573 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.044543 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.051923 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9545 % Double Excitation Contribution : 4.0455 % ||T1||/||T2|| : 4.8702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.959566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052533 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046132 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.042428 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.065519 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045640 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.085468 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7163 % Double Excitation Contribution : 3.2837 % ||T1||/||T2|| : 5.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.972887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.090140 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.040036 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.040261 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.038580 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.043426 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.043113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036242 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4035351317 10.9807495110 2 0.6907517228 18.7963105217 3 0.7329856382 19.9455538206 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.092766106427490 @@ 2 2 -110.805549515370345 @@ 2 3 -110.763315599961885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3656 % Double Excitation Contribution (+/-): 0.0852 % / 0.5492 % ||T1||/||T2|| : 12.5148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.035684 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021248 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021365 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.2973 % / 0.9140 % ||T1||/||T2|| : 9.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.957848 | | 2 1 | 2 2 | 7 | | -0.212953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028702 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023280 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.023741 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032662 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022637 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.025989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2662 % Double Excitation Contribution (+/-): 0.1226 % / 0.6112 % ||T1||/||T2|| : 11.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.018695 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.018007 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024678 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024389 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.023048 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.022937 | | 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017133 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832823941 13.1507829089 2 0.7204379176 19.6041129760 3 0.7895459146 21.4846372346 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.013018843990807 @@ 3 2 -110.775863320502836 @@ 3 3 -110.706755323493297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6917 % Double Excitation Contribution : 4.3083 % ||T1||/||T2|| : 4.7129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049876 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122637 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.061573 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049177 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.044543 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.051923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9545 % Double Excitation Contribution : 4.0455 % ||T1||/||T2|| : 4.8702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.959566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052533 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046132 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.042428 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085468 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049121 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.065519 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.045640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7163 % Double Excitation Contribution : 3.2837 % ||T1||/||T2|| : 5.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.972887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.090140 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.040261 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.040036 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.038580 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.043426 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.043113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036242 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4035351317 10.9807495110 2 0.6907517228 18.7963105217 3 0.7329856382 19.9455538206 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.092766106427490 @@ 3 2 -110.805549515370345 @@ 3 3 -110.763315599961885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3656 % Double Excitation Contribution (+/-): 0.0852 % / 0.5492 % ||T1||/||T2|| : 12.5148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.035684 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021248 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024057 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.2973 % / 0.9140 % ||T1||/||T2|| : 9.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.957848 | | 3 1 | 2 2 | 7 | | -0.212953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028702 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023280 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025989 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.032662 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.022637 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.023741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2662 % Double Excitation Contribution (+/-): 0.1226 % / 0.6112 % ||T1||/||T2|| : 11.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.018007 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.018695 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.024678 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024389 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.023048 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.022937 | | 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017133 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8469774566 23.0474289875 2 0.8503627047 23.1395462760 3 1.1229015638 30.5557058819 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.649323781576840 @@ 4 2 -110.645938533408156 @@ 4 3 -110.373399674353990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7356 % Double Excitation Contribution : 6.2644 % ||T1||/||T2|| : 3.8682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.670228 | | 3 2 | 1 1 | 7 | | 0.670228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.146572 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.058739 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.058739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193634 Printed all double excitations greater than 0.050058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7675 % Double Excitation Contribution : 3.2325 % ||T1||/||T2|| : 5.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678474 | | 3 2 | 1 1 | 7 | | -0.678474 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.036351 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.042789 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.042789 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.036351 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.036351 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.036351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4739 % Double Excitation Contribution : 89.5261 % ||T1||/||T2|| : 0.3420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.129821 | | 2 3 | 2 1 | 13 | | 0.090398 | | 3 2 | 1 1 | 7 | | 0.129821 | | 3 2 | 2 1 | 8 | | 0.090398 | | 4 1 | 1 3 | 5 | | -0.232245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.850233 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.245901 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.245901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.064727 Printed all double excitations greater than 0.189236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8241350933 22.4258566634 2 0.8418005811 22.9065590402 3 1.1050733239 30.0705747971 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.672166144877366 @@ 4 2 -110.654500657042064 @@ 4 3 -110.391227914222000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1042 % Double Excitation Contribution (+/-): 0.1901 % / 0.7057 % ||T1||/||T2|| : 10.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678029 | | 3 2 | 1 1 | 7 | | 0.678029 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.020826 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.020826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0141 % Double Excitation Contribution (+/-): 0.2230 % / 1.7629 % ||T1||/||T2|| : 7.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.681424 | | 3 2 | 1 1 | 7 | | 0.681424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.082967 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.031496 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.031496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9376 % Double Excitation Contribution (+/-): 0.6284 % / 87.4341 % ||T1||/||T2|| : 0.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.230310 | | 3 2 | 1 1 | 7 | | 0.230310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.859248 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.213301 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.213301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.069102 Printed all double excitations greater than 0.187683 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -111.4963012381308118 Iter. 1: Coupled cluster CC3 energy : -111.5002225498338220 Iter. 2: Coupled cluster CC3 energy : -111.5003490466781528 Iter. 3: Coupled cluster CC3 energy : -111.5004403328927935 Iter. 4: Coupled cluster CC3 energy : -111.5004471496387595 Iter. 5: Coupled cluster CC3 energy : -111.5004460099258665 Iter. 6: Coupled cluster CC3 energy : -111.5004460339893910 Iter. 7: Coupled cluster CC3 energy : -111.5004460464890172 Iter. 8: Coupled cluster CC3 energy : -111.5004460465684275 CC3 energy converged to within 0.10D-07 is -111.500446046568 Final 2-norm of the CC vector function: 2.08575614D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.2602137600 Total RSTAR energy: -111.4963012381 Total CC3 energy: -111.5004460466 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.808509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5579859744 15.1835707337 2 0.7674532329 20.8834647845 3 0.8094152309 22.0253088338 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.942460072148378 @@ 1 2 -110.732992813635150 @@ 1 3 -110.691030815653363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2751 % Double Excitation Contribution : 4.7249 % ||T1||/||T2|| : 4.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.972631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043966 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118889 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060365 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.074100 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.074100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5524 % Double Excitation Contribution : 3.4476 % ||T1||/||T2|| : 5.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.399663 | | 1 1 | 2 3 | 24 | | 0.878221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.078809 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.042927 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.042927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4212 % Double Excitation Contribution : 4.5788 % ||T1||/||T2|| : 4.5650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.852527 | | 1 1 | 2 3 | 24 | | 0.406552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065183 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.052242 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.059091 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.046202 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.059091 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.046202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 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= 0.809415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557986 15.183570 2 0.767453 20.883461 3 0.809416 22.025341 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.691029639306194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2751 % Double Excitation Contribution : 4.7249 % ||T1||/||T2|| : 4.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.972631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043966 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118889 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060365 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.074100 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.074100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5524 % Double Excitation Contribution : 3.4476 % ||T1||/||T2|| : 5.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.399650 | | 1 1 | 2 3 | 24 | | 0.878227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.078809 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.042927 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.042927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4211 % Double Excitation Contribution : 4.5789 % ||T1||/||T2|| : 4.5650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.852532 | | 1 1 | 2 3 | 24 | | 0.406541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065183 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.052242 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.059091 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.046202 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.059091 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.046202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042797 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= 0.767453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558001 15.183973 2 0.767473 20.884009 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.732972828229904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2818 % Double Excitation Contribution : 4.7182 % ||T1||/||T2|| : 4.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.972665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043879 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118793 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060353 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.074046 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.074046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5567 % Double Excitation Contribution : 3.4433 % ||T1||/||T2|| : 5.2955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.399728 | | 1 1 | 2 3 | 24 | | 0.878217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.078788 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.042883 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.042883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037112 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558064 15.185703 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.942381715751424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3164 % Double Excitation Contribution : 4.6836 % ||T1||/||T2|| : 4.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.972846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043425 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118312 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060270 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.073772 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.073772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043283 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.752592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5361125353 14.5883641788 2 0.6457664999 17.5722003375 3 0.7547239572 20.5370835708 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.964333511234003 @@ 1 2 -110.854679546710770 @@ 1 3 -110.745722089405078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8601 % Double Excitation Contribution (+/-): 0.1811 % / 0.9588 % ||T1||/||T2|| : 9.3125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047050 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029041 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021482 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037274 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021482 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5587 % Double Excitation Contribution (+/-): 0.0725 % / 0.3688 % ||T1||/||T2|| : 15.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.987925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.015857 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015944 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.014704 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.014704 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.014371 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.014364 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.013542 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.014371 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.014364 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.013542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.013287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.3878 % / 0.8647 % ||T1||/||T2|| : 8.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.925335 | | 2 2 | 1 1 | 34 | | -0.203189 | | 3 3 | 1 1 | 39 | | -0.203189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023640 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.026087 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026392 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031211 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024795 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026392 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031211 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 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= 0.754724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536113 14.588387 2 0.645767 17.572205 3 0.754729 20.537209 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.745717468325395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8601 % Double Excitation Contribution (+/-): 0.1811 % / 0.9588 % ||T1||/||T2|| : 9.3125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047050 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029041 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021482 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037274 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021482 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5587 % Double Excitation Contribution (+/-): 0.0725 % / 0.3688 % ||T1||/||T2|| : 15.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.987925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.015857 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015944 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.014704 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.014704 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.014371 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.014364 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.013542 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.014371 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.014364 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.013542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.013287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.3878 % / 0.8647 % ||T1||/||T2|| : 8.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.925335 | | 2 2 | 1 1 | 34 | | -0.203189 | | 3 3 | 1 1 | 39 | | -0.203189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023640 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.026087 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026392 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031211 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024795 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026392 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031211 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 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= 0.645767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536139 14.589092 2 0.645778 17.572507 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.854668272498415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8633 % Double Excitation Contribution (+/-): 0.1806 % / 0.9561 % ||T1||/||T2|| : 9.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046978 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.028997 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021442 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037215 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021442 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5596 % Double Excitation Contribution (+/-): 0.0723 % / 0.3681 % ||T1||/||T2|| : 15.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.987929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.015826 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015932 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.014689 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.014689 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.014355 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.014342 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.013529 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.014355 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.014342 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.013529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013272 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536174 14.590024 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.964272525922610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8672 % Double Excitation Contribution (+/-): 0.1800 % / 0.9528 % ||T1||/||T2|| : 9.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046887 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.028948 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021400 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037148 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021400 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.789546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4830086959 13.1433352006 2 0.7216215550 19.6363213863 3 0.7880163795 21.4430164661 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.017437350679117 @@ 2 2 -110.778824491605363 @@ 2 3 -110.712429667075128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2331 % Double Excitation Contribution : 4.7669 % ||T1||/||T2|| : 4.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048412 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055487 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0128 % Double Excitation Contribution : 4.9872 % ||T1||/||T2|| : 4.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.954693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077470 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049009 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098977 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2624 % Double Excitation Contribution : 3.7376 % ||T1||/||T2|| : 5.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.970845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.042185 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.043763 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.046887 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.044316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038666 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= 0.788016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483009 13.143348 2 0.721620 19.636277 3 0.788018 21.443052 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.712428377855176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2331 % Double Excitation Contribution : 4.7669 % ||T1||/||T2|| : 4.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048412 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055487 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0128 % Double Excitation Contribution : 4.9872 % ||T1||/||T2|| : 4.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.954693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077470 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049009 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098976 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2624 % Double Excitation Contribution : 3.7376 % ||T1||/||T2|| : 5.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.970845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.042185 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.043763 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.046887 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.044316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038666 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= 0.721620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483037 13.144105 2 0.721592 19.635524 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.778853795222702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2415 % Double Excitation Contribution : 4.7585 % ||T1||/||T2|| : 4.4738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056720 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127947 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063328 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048369 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055424 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0335 % Double Excitation Contribution : 4.9665 % ||T1||/||T2|| : 4.3744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.954806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061515 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047952 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050060 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077193 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048955 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098680 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194970 Printed all double excitations greater than 0.044571 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483123 13.146439 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.017323295943484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2716 % Double Excitation Contribution : 4.7284 % ||T1||/||T2|| : 4.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056164 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127568 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063243 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048172 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055211 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043490 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.732986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4036968993 10.9851514322 2 0.6920334202 18.8311872821 3 0.7316648887 19.9096143995 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.096749147231691 @@ 2 2 -110.808412626408284 @@ 2 3 -110.768781157864126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.0927 % / 0.6011 % ||T1||/||T2|| : 11.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022583 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.3667 % / 1.1132 % ||T1||/||T2|| : 8.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.955930 | | 2 1 | 2 2 | 7 | | -0.213352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028450 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038416 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1789 % Double Excitation Contribution (+/-): 0.1390 % / 0.6820 % ||T1||/||T2|| : 10.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.963712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020073 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019477 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.026513 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.026584 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.023634 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 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= 0.731665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403697 10.985153 2 0.692030 18.831108 3 0.731665 19.909631 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.768780566156806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.0927 % / 0.6011 % ||T1||/||T2|| : 11.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022583 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.3667 % / 1.1132 % ||T1||/||T2|| : 8.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.955930 | | 2 1 | 2 2 | 7 | | -0.213352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028450 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038416 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1789 % Double Excitation Contribution (+/-): 0.1390 % / 0.6820 % ||T1||/||T2|| : 10.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.963712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020073 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019477 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.026513 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.026584 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.023634 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 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= 0.692030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403699 10.985197 2 0.692016 18.830715 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.808429972987568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.0927 % / 0.6011 % ||T1||/||T2|| : 11.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022583 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5233 % Double Excitation Contribution (+/-): 0.3658 % / 1.1108 % ||T1||/||T2|| : 8.1683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.955962 | | 2 1 | 2 2 | 7 | | -0.213313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033597 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028391 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038349 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024304 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403803 10.988040 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403803 10.988040 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.096642982948453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3110 % Double Excitation Contribution (+/-): 0.0921 % / 0.5969 % ||T1||/||T2|| : 12.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.036930 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021860 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022481 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016601 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.789546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4830086959 13.1433352006 2 0.7216215550 19.6363213863 3 0.7880163795 21.4430164661 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.017437350679117 @@ 3 2 -110.778824491605363 @@ 3 3 -110.712429667075128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2331 % Double Excitation Contribution : 4.7669 % ||T1||/||T2|| : 4.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052775 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048412 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0128 % Double Excitation Contribution : 4.9872 % ||T1||/||T2|| : 4.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.954693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098977 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052451 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077470 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2624 % Double Excitation Contribution : 3.7376 % ||T1||/||T2|| : 5.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.970845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.043763 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.042185 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.046887 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.044316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038666 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= 0.788016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483009 13.143348 2 0.721620 19.636277 3 0.788018 21.443052 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.712428377855176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2331 % Double Excitation Contribution : 4.7669 % ||T1||/||T2|| : 4.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052775 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048412 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0128 % Double Excitation Contribution : 4.9872 % ||T1||/||T2|| : 4.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.954693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098976 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052451 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077470 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2624 % Double Excitation Contribution : 3.7376 % ||T1||/||T2|| : 5.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.970845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.043763 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.042185 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.046887 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.044316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038666 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= 0.721620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483037 13.144105 2 0.721592 19.635524 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.778853795222687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2415 % Double Excitation Contribution : 4.7585 % ||T1||/||T2|| : 4.4738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056720 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127947 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063328 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052712 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048369 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0335 % Double Excitation Contribution : 4.9665 % ||T1||/||T2|| : 4.3744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.954806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061515 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047952 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050060 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098680 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052399 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077193 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.048955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194970 Printed all double excitations greater than 0.044571 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483123 13.146439 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.017323295943484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2716 % Double Excitation Contribution : 4.7284 % ||T1||/||T2|| : 4.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056164 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127568 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063243 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052493 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048172 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043490 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.732986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4036968993 10.9851514322 2 0.6920334202 18.8311872821 3 0.7316648887 19.9096143995 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.096749147231691 @@ 3 2 -110.808412626408284 @@ 3 3 -110.768781157864112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.0927 % / 0.6011 % ||T1||/||T2|| : 11.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025610 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.3667 % / 1.1132 % ||T1||/||T2|| : 8.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.955930 | | 3 1 | 2 2 | 7 | | -0.213352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030564 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038416 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1789 % Double Excitation Contribution (+/-): 0.1390 % / 0.6820 % ||T1||/||T2|| : 10.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.963712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019477 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020073 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.026513 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.026584 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.023634 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 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= 0.731665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403697 10.985153 2 0.692030 18.831108 3 0.731665 19.909631 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.768780566156792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.0927 % / 0.6011 % ||T1||/||T2|| : 11.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025610 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.3667 % / 1.1132 % ||T1||/||T2|| : 8.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.955930 | | 3 1 | 2 2 | 7 | | -0.213352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030564 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038416 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1789 % Double Excitation Contribution (+/-): 0.1390 % / 0.6820 % ||T1||/||T2|| : 10.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.963712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019477 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020073 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.026513 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.026584 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.023634 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 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= 0.692030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403699 10.985197 2 0.692016 18.830715 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.808429972987568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.0927 % / 0.6011 % ||T1||/||T2|| : 11.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025610 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5233 % Double Excitation Contribution (+/-): 0.3658 % / 1.1108 % ||T1||/||T2|| : 8.1683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.955962 | | 3 1 | 2 2 | 7 | | -0.213313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033597 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030506 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038349 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024304 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403803 10.988040 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403803 10.988040 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.096642982948453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3110 % Double Excitation Contribution (+/-): 0.0921 % / 0.5969 % ||T1||/||T2|| : 12.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.036930 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021860 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025494 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016601 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.122902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8440712906 22.9683481887 2 0.8502064746 23.1352950381 3 1.0543295135 28.6897654758 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.656374755981986 @@ 4 2 -110.650239571968342 @@ 4 3 -110.446116533067240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9880 % Double Excitation Contribution : 9.0120 % ||T1||/||T2|| : 3.1775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.660101 | | 3 2 | 1 1 | 7 | | 0.660101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.198753 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.070983 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.070983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190775 Printed all double excitations greater than 0.060040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1679 % Double Excitation Contribution : 3.8321 % ||T1||/||T2|| : 5.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676357 | | 3 2 | 1 1 | 7 | | -0.676357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.041912 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.049280 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.049280 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.041912 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.041912 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2446 % Double Excitation Contribution : 91.7554 % ||T1||/||T2|| : 0.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.159657 | | 3 2 | 1 1 | 7 | | 0.159657 | | 4 1 | 1 3 | 5 | | -0.174098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.878037 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.222924 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.222924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.057427 Printed all double excitations greater than 0.191578 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= 1.054330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844173 22.971108 2 0.850208 23.135334 3 1.055850 28.731145 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= 1.055850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844171 22.971064 2 0.850208 23.135348 3 1.055817 28.730254 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.444628590035663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0747 % Double Excitation Contribution : 8.9253 % ||T1||/||T2|| : 3.1944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.660424 | | 3 2 | 1 1 | 7 | | 0.660424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.197158 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.070671 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.070671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.190866 Printed all double excitations greater than 0.059751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1819 % Double Excitation Contribution : 3.8181 % ||T1||/||T2|| : 5.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676416 | | 3 2 | 1 1 | 7 | | -0.676416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.041780 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.049131 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.049131 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.041780 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.041780 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2019 % Double Excitation Contribution : 91.7981 % ||T1||/||T2|| : 0.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.158417 | | 3 2 | 1 1 | 7 | | 0.158417 | | 4 1 | 1 3 | 5 | | -0.175177 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.877719 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.223815 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.223815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.057278 Printed all double excitations greater than 0.191623 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844445 22.978509 2 0.850221 23.135702 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.650224612761917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3082 % Double Excitation Contribution : 8.6918 % ||T1||/||T2|| : 3.2412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.661284 | | 3 2 | 1 1 | 7 | | 0.661284 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.192832 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.069806 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.069806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2214 % Double Excitation Contribution : 3.7786 % ||T1||/||T2|| : 5.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676562 | | 3 2 | 1 1 | 7 | | -0.676562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.041419 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.048690 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.048690 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.041419 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.041419 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038877 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844450 22.978650 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.655996187761588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3082 % Double Excitation Contribution : 8.6918 % ||T1||/||T2|| : 3.2412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.661284 | | 3 2 | 1 1 | 7 | | 0.661284 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.192832 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.069806 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.069806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.105073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8246354623 22.4394723992 2 0.8381151033 22.8062720875 3 1.0335324688 28.1238491007 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.675810584218951 @@ 4 2 -110.662330943288524 @@ 4 3 -110.466913577814395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9399 % Double Excitation Contribution (+/-): 0.2284 % / 0.8317 % ||T1||/||T2|| : 9.6609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677526 | | 3 2 | 1 1 | 7 | | 0.677526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023886 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution (+/-): 0.2735 % / 2.7677 % ||T1||/||T2|| : 5.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.677657 | | 3 2 | 1 1 | 7 | | 0.677657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.117756 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.039250 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.039250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2333 % Double Excitation Contribution (+/-): 0.6640 % / 78.1026 % ||T1||/||T2|| : 0.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.313229 | | 3 2 | 1 1 | 7 | | 0.313229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.822007 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.185577 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.185577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.092159 Printed all double excitations greater than 0.177501 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= 1.033532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824625 22.439180 2 0.838250 22.809954 3 1.035149 28.167835 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= 1.035149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824627 22.439232 2 0.838249 22.809924 3 1.035113 28.166868 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.465332663432463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9435 % Double Excitation Contribution (+/-): 0.2275 % / 0.8290 % ||T1||/||T2|| : 9.6775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677551 | | 3 2 | 1 1 | 7 | | 0.677551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023830 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9954 % Double Excitation Contribution (+/-): 0.2721 % / 2.7325 % ||T1||/||T2|| : 5.6817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.677788 | | 3 2 | 1 1 | 7 | | 0.677788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.116625 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.039035 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.039035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9008 % Double Excitation Contribution (+/-): 0.6645 % / 78.4347 % ||T1||/||T2|| : 0.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.310779 | | 3 2 | 1 1 | 7 | | 0.310779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.823328 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.186726 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.186726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.091435 Printed all double excitations greater than 0.177875 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= 0.838249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824595 22.438384 2 0.838581 22.818959 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= 0.838581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824596 22.438394 2 0.838582 22.818964 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 -110.661864519727018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9541 % Double Excitation Contribution (+/-): 0.2250 % / 0.8210 % ||T1||/||T2|| : 9.7266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677597 | | 3 2 | 1 1 | 7 | | 0.677597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023623 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0850 % Double Excitation Contribution (+/-): 0.2687 % / 2.6463 % ||T1||/||T2|| : 5.7710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.678098 | | 3 2 | 1 1 | 7 | | 0.678098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.113805 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.038527 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.038527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034147 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824602 22.438567 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.675843873475259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9549 % Double Excitation Contribution (+/-): 0.2248 % / 0.8204 % ||T1||/||T2|| : 9.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677597 | | 3 2 | 1 1 | 7 | | 0.677597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023612 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020446 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.2602137600 Total MP2 energy: -111.4816977021 Total CC2 energy: -111.4825992171 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5627090 | 15.31209 | 123500.346 | 97.42 | | ^1A1 | 2 | 0.7727983 | 21.02891 | 169609.612 | 98.17 | | ^1A1 | 3 | 0.8101024 | 22.04401 | 177796.931 | 97.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5389909 | 14.66669 | 118294.827 | 99.33 | | ^3A1 | 2 | 0.6443970 | 17.53494 | 141428.801 | 99.78 | | ^3A1 | 3 | 0.7537586 | 20.51082 | 165430.891 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4893504 | 13.31590 | 107400.004 | 97.54 | | ^1B1 | 2 | 0.7187561 | 19.55835 | 157748.736 | 96.59 | | ^1B1 | 3 | 0.7933862 | 21.58914 | 174128.137 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4040529 | 10.99484 | 88679.356 | 99.60 | | ^3B1 | 2 | 0.6897699 | 18.76959 | 151387.001 | 98.90 | | ^3B1 | 3 | 0.7360475 | 20.02887 | 161543.751 | 99.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4893504 | 13.31590 | 107400.004 | 97.54 | | ^1B2 | 2 | 0.7187561 | 19.55835 | 157748.736 | 96.59 | | ^1B2 | 3 | 0.7933862 | 21.58914 | 174128.137 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4040529 | 10.99484 | 88679.356 | 99.60 | | ^3B2 | 2 | 0.6897699 | 18.76959 | 151387.001 | 98.90 | | ^3B2 | 3 | 0.7360475 | 20.02887 | 161543.751 | 99.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8535174 | 23.22539 | 187325.425 | 97.67 | | ^1A2 | 2 | 0.8560129 | 23.29330 | 187873.123 | 97.28 | | ^1A2 | 3 | 1.1578321 | 31.50622 | 254114.779 | 97.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8272173 | 22.50973 | 181553.210 | 99.30 | | ^3A2 | 2 | 0.8524110 | 23.19528 | 187082.585 | 99.12 | | ^3A2 | 3 | 1.1290189 | 30.72217 | 247791.004 | 99.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.9198902332 2 ^1A1 -110.7098009545 3 ^1A1 -110.6724967838 1 ^3A1 -110.9436083226 2 ^3A1 -110.8382021790 3 ^3A1 -110.7288406085 1 ^1B1 -110.9932487900 2 ^1B1 -110.7638430849 3 ^1B1 -110.6892130428 1 ^3B1 -111.0785463356 2 ^3B1 -110.7928292819 3 ^3B1 -110.7465517213 1 ^1B2 -110.9932487900 2 ^1B2 -110.7638430849 3 ^1B2 -110.6892130428 1 ^3B2 -111.0785463356 2 ^3B2 -110.7928292819 3 ^3B2 -110.7465517213 1 ^1A2 -110.6290817727 2 ^1A2 -110.6265862737 3 ^1A2 -110.3247670787 1 ^3A2 -110.6553819189 2 ^3A2 -110.6301882321 3 ^3A2 -110.3535803208 Total SCF energy: -111.2602137600 Total RSTAR energy: -111.4825992171 Total CCSD energy: -111.4963012381 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5579040 | 15.18134 | 122445.779 | 95.85 | | ^1A1 | 2 | 0.7683277 | 20.90726 | 168628.426 | 96.93 | | ^1A1 | 3 | 0.8085093 | 22.00066 | 177447.271 | 96.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5358150 | 14.58027 | 117597.801 | 98.99 | | ^3A1 | 2 | 0.6454356 | 17.56320 | 141656.741 | 99.60 | | ^3A1 | 3 | 0.7525923 | 20.47908 | 165174.926 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4832824 | 13.15078 | 106068.224 | 95.69 | | ^1B1 | 2 | 0.7204379 | 19.60411 | 158117.845 | 95.95 | | ^1B1 | 3 | 0.7895459 | 21.48464 | 173285.297 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4035351 | 10.98075 | 88565.723 | 99.37 | | ^3B1 | 2 | 0.6907517 | 18.79631 | 151602.478 | 98.79 | | ^3B1 | 3 | 0.7329856 | 19.94555 | 160871.751 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4832824 | 13.15078 | 106068.224 | 95.69 | | ^1B2 | 2 | 0.7204379 | 19.60411 | 158117.845 | 95.95 | | ^1B2 | 3 | 0.7895459 | 21.48464 | 173285.297 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4035351 | 10.98075 | 88565.723 | 99.37 | | ^3B2 | 2 | 0.6907517 | 18.79631 | 151602.478 | 98.79 | | ^3B2 | 3 | 0.7329856 | 19.94555 | 160871.751 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8469775 | 23.04743 | 185890.063 | 93.74 | | ^1A2 | 2 | 0.8503627 | 23.13955 | 186633.039 | 96.77 | | ^1A2 | 3 | 1.1229016 | 30.55571 | 246448.404 | 10.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8241351 | 22.42586 | 180876.744 | 99.10 | | ^3A2 | 2 | 0.8418006 | 22.90656 | 184753.871 | 98.01 | | ^3A2 | 3 | 1.1050733 | 30.07057 | 242535.558 | 11.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.9383972127 2 ^1A1 -110.7279735869 3 ^1A1 -110.6877919721 1 ^3A1 -110.9604862258 2 ^3A1 -110.8508656302 3 ^3A1 -110.7437088920 1 ^1B1 -111.0130188440 2 ^1B1 -110.7758633205 3 ^1B1 -110.7067553235 1 ^3B1 -111.0927661064 2 ^3B1 -110.8055495154 3 ^3B1 -110.7633156000 1 ^1B2 -111.0130188440 2 ^1B2 -110.7758633205 3 ^1B2 -110.7067553235 1 ^3B2 -111.0927661064 2 ^3B2 -110.8055495154 3 ^3B2 -110.7633156000 1 ^1A2 -110.6493237816 2 ^1A2 -110.6459385334 3 ^1A2 -110.3733996744 1 ^3A2 -110.6721661449 2 ^3A2 -110.6545006570 3 ^3A2 -110.3912279142 Total SCF energy: -111.2602137600 Total RSTAR energy: -111.4963012381 Total CC3 energy: -111.5004460466 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5580643 | 15.18570 | 122480.962 | 95.32 | | ^1A1 | 2 | 0.7674732 | 20.88401 | 168440.900 | 96.56 | | ^1A1 | 3 | 0.8094164 | 22.02534 | 177646.366 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5361735 | 14.59002 | 117676.485 | 98.87 | | ^3A1 | 2 | 0.6457778 | 17.57251 | 141731.838 | 99.56 | | ^3A1 | 3 | 0.7547286 | 20.53721 | 165643.775 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4831228 | 13.14644 | 106033.187 | 95.27 | | ^1B1 | 2 | 0.7215923 | 19.63552 | 158371.192 | 95.03 | | ^1B1 | 3 | 0.7880177 | 21.44305 | 172949.886 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4038031 | 10.98804 | 88624.528 | 99.31 | | ^3B1 | 2 | 0.6920161 | 18.83072 | 151879.971 | 98.52 | | ^3B1 | 3 | 0.7316655 | 19.90963 | 160582.010 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4831228 | 13.14644 | 106033.187 | 95.27 | | ^1B2 | 2 | 0.7215923 | 19.63552 | 158371.192 | 95.03 | | ^1B2 | 3 | 0.7880177 | 21.44305 | 172949.886 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4038031 | 10.98804 | 88624.528 | 99.31 | | ^3B2 | 2 | 0.6920161 | 18.83072 | 151879.971 | 98.52 | | ^3B2 | 3 | 0.7316655 | 19.90963 | 160582.010 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8444499 | 22.97865 | 185335.320 | 91.31 | | ^1A2 | 2 | 0.8502214 | 23.13570 | 186602.034 | 96.22 | | ^1A2 | 3 | 1.0558175 | 28.73025 | 231725.145 | 8.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8246022 | 22.43857 | 180979.256 | 98.95 | | ^3A2 | 2 | 0.8385815 | 22.81896 | 184047.370 | 97.08 | | ^3A2 | 3 | 1.0351134 | 28.16687 | 227181.126 | 20.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.9423817158 2 ^1A1 -110.7329728282 3 ^1A1 -110.6910296393 1 ^3A1 -110.9642725259 2 ^3A1 -110.8546682725 3 ^3A1 -110.7457174683 1 ^1B1 -111.0173232959 2 ^1B1 -110.7788537952 3 ^1B1 -110.7124283779 1 ^3B1 -111.0966429829 2 ^3B1 -110.8084299730 3 ^3B1 -110.7687805662 1 ^1B2 -111.0173232959 2 ^1B2 -110.7788537952 3 ^1B2 -110.7124283779 1 ^3B2 -111.0966429829 2 ^3B2 -110.8084299730 3 ^3B2 -110.7687805662 1 ^1A2 -110.6559961878 2 ^1A2 -110.6502246128 3 ^1A2 -110.4446285900 1 ^3A2 -110.6758438735 2 ^3A2 -110.6618645197 3 ^3A2 -110.4653326634 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 618.274 92.099 Date and time (Linux) : Wed Oct 9 14:40:46 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 19 seconds Total wall time used in DALTON: 1 minute 32 seconds Date and time (Linux) : Wed Oct 9 14:40:46 2019 Host name : nazare079.cluster