************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:36:50 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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 0.60010898 Isotope 1 6 : 0.00000000 0.00000000 -0.79989102 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 -0.7998910159 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.763071 0.000000 1.000000 0.000000 IC 3.763071 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 134299.63 MHz ( 4.479754 cm-1) @ Nuclear repulsion energy : 34.285714285714 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 0.00152578 0.00387814 0.01293608 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: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.701374 -11.407626 -1.708375 -0.779912 -0.355396 -0.052217 Huckel EWMO eigenvalues for symmetry : 2 -0.815192 -0.207908 Huckel EWMO eigenvalues for symmetry : 3 -0.815192 -0.207908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:50 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -111.025083527 3.91D+00 -1.11D+02 5 1 1 0 Virial theorem: -V/T = 1.974470 @ MULPOP C -0.21; O 0.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.730146577 1.15D+00 -7.05D-01 5 1 1 0 Virial theorem: -V/T = 1.937855 @ MULPOP C -0.09; O 0.09; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.774754261 2.23D-01 -4.46D-02 5 1 1 0 Virial theorem: -V/T = 1.951714 @ MULPOP C -0.33; O 0.33; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.778309979 7.27D-02 -3.56D-03 5 1 1 0 Virial theorem: -V/T = 1.951262 @ MULPOP C -0.31; O 0.31; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.778630720 1.33D-02 -3.21D-04 5 1 1 0 Virial theorem: -V/T = 1.951654 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 6 -111.778644919 1.37D-03 -1.42D-05 5 1 1 0 Virial theorem: -V/T = 1.951585 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 7 -111.778645075 1.35D-04 -1.55D-07 5 1 1 0 Virial theorem: -V/T = 1.951594 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 8 -111.778645076 1.22D-05 -1.36D-09 5 1 1 0 Virial theorem: -V/T = 1.951594 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 9 -111.778645076 1.59D-06 -1.38D-11 5 1 1 0 Virial theorem: -V/T = 1.951594 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 10 -111.778645076 3.37D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.778645076007 3.37D-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 -20.66341741 -11.28469025 -1.74054044 -0.81422368 -0.48196498 0.39554274 0.63759258 1.02204090 1.34230528 1.63680176 2.09824631 2.78811859 3.10376238 3.75383107 5.15719101 6.67904727 2 B1 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967 3.89315412 3 B2 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967 3.89315412 4 A2 1.34230528 3.10376238 E(LUMO) : 0.31493597 au (symmetry 2) - E(HOMO) : -0.48196498 au (symmetry 1) ------------------------------------------ gap : 0.79690094 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.778645076007 @ Nuclear repulsion: 34.285714285714 @ Electronic energy: -146.064359361721 @ Final gradient norm: 0.000000337125 Date and time (Linux) : Wed Oct 9 14:36:50 2019 Host name : nazare063.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 -0.0023 0.9981 -0.1049 0.0556 0.0007 0.0485 0.1142 2 C :s -0.0097 0.0118 0.5019 -0.2803 0.6068 0.0890 0.7779 3 C :s 0.0053 -0.0003 -0.2219 0.2057 0.2941 2.1562 -2.2495 4 C :pz -0.0036 0.0161 0.4799 -0.3644 -0.6441 0.1477 -0.9372 5 C :pz 0.0020 -0.0058 -0.1972 0.1716 0.1039 1.6803 1.0881 6 C :dxx 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457 7 C :dyy 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457 8 C :dzz 0.0003 0.0033 0.0587 -0.0398 -0.0358 -0.0112 0.1971 9 O :s 1.0024 -0.0096 -0.0484 0.0160 0.0139 0.0738 -0.0613 10 O :s 0.0152 0.0078 0.8069 0.3913 -0.1909 -0.1449 -0.1962 11 O :s -0.0065 -0.0133 -0.3838 0.2935 0.0208 -2.4218 0.7508 12 O :pz -0.0086 -0.0148 -0.4106 0.9265 0.1337 -0.1019 0.1995 13 O :pz 0.0042 0.0098 0.2381 -0.1973 -0.0826 0.2248 -0.8315 14 O :dxx -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170 15 O :dyy -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170 16 O :dzz 0.0003 0.0027 0.0292 -0.0210 -0.0167 0.0052 0.0554 Orbital 8 9 10 11 12 13 14 1 C :s -0.8017 -0.0000 -0.0964 -0.6695 -0.0484 -0.0000 0.7949 2 C :s -3.0991 -0.0000 -0.3453 -2.6546 -1.9260 -0.0000 1.4756 3 C :s 1.8466 0.0000 1.7862 -0.2952 0.1106 0.0000 -0.2740 4 C :pz 0.0542 -0.0000 -0.0728 -0.5303 0.7212 -0.0000 -0.7700 5 C :pz -0.0979 0.0000 1.2272 -0.6651 0.0970 0.0000 0.5123 6 C :dxx -0.0852 -0.4769 -0.3508 -0.1932 0.8408 -0.2506 0.4219 7 C :dyy -0.0852 0.4769 -0.3508 -0.1932 0.8408 0.2506 0.4219 8 C :dzz -0.1603 0.0000 0.6193 0.2401 1.1238 -0.0000 -0.4216 9 O :s 0.0235 0.0000 0.0673 -0.8035 -0.1641 0.0000 1.0155 10 O :s 0.1973 -0.0000 0.7454 -2.8587 -0.5629 0.0000 3.6605 11 O :s 1.1377 -0.0000 -2.8941 6.3965 -1.3281 -0.0000 -4.8711 12 O :pz 0.7580 -0.0000 0.0179 -0.6864 -0.3206 -0.0000 -0.5211 13 O :pz -2.1765 0.0000 -0.4111 -0.7436 0.8028 0.0000 1.8146 14 O :dxx 0.0370 -0.0550 0.0551 -0.0351 -0.1133 0.5359 0.3119 15 O :dyy 0.0370 0.0550 0.0551 -0.0351 -0.1133 -0.5359 0.3119 16 O :dzz -0.0575 0.0000 0.0613 -0.3181 0.2969 0.0000 -0.5030 Orbital 15 1 C :s -2.0210 2 C :s -6.7902 3 C :s 2.4718 4 C :pz -3.4236 5 C :pz 1.0223 6 C :dxx 0.2491 7 C :dyy 0.2491 8 C :dzz -0.4430 9 O :s 0.9114 10 O :s 4.0653 11 O :s 1.8303 12 O :pz -1.9037 13 O :pz -0.4189 14 O :dxx -0.5124 15 O :dyy -0.5124 16 O :dzz 0.1697 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490 2 C :px -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741 3 C :dxz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806 4 O :px 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326 5 O :px -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573 6 O :dxz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490 2 C :py -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741 3 C :dyz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806 4 O :py 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326 5 O :py -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573 6 O :dyz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9538 -0.5011 2 O :dxy 0.1099 1.0719 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:50 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.0171292145634112 Iter. 1: Coupled cluster CC2 energy : -112.0171057298540518 Iter. 2: Coupled cluster CC2 energy : -112.0181188854245988 Iter. 3: Coupled cluster CC2 energy : -112.0182274344001883 Iter. 4: Coupled cluster CC2 energy : -112.0182076987833426 Iter. 5: Coupled cluster CC2 energy : -112.0182080587394324 Iter. 6: Coupled cluster CC2 energy : -112.0182083461188824 Iter. 7: Coupled cluster CC2 energy : -112.0182083167753717 Iter. 8: Coupled cluster CC2 energy : -112.0182083138765279 CC2 energy converged to within 0.10D-07 is -112.018208313877 Final 2-norm of the CC vector function: 4.78030634D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.7786450760 Total MP2 energy: -112.0171292146 Total CC2 energy: -112.0182083139 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5692129268 15.4890716488 2 0.7859775294 21.3875365330 3 0.7875037335 21.4290666598 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.448995387062908 @@ 1 2 -111.232230784473828 @@ 1 3 -111.230704580348927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3038 % Double Excitation Contribution : 2.6962 % ||T1||/||T2|| : 6.0075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.982111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.034001 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.087813 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.041443 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.058761 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.058761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.032840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8830 % Double Excitation Contribution : 2.1170 % ||T1||/||T2|| : 6.7998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.557251 | | 1 1 | 2 5 | 46 | | 0.768272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.032978 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.040866 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.037418 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.037422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8506 % Double Excitation Contribution : 2.1494 % ||T1||/||T2|| : 6.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.683318 | | 3 3 | 1 1 | 61 | | 0.683330 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.039895 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.039895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029321 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5433807052 14.7861411420 2 0.6614606963 17.9992611468 3 0.7191777505 19.5698220842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.474827608655644 @@ 1 2 -111.356747617575252 @@ 1 3 -111.299030563373236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1726 % / 0.5288 % ||T1||/||T2|| : 11.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.991323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032762 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.020944 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020680 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.028748 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020680 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.028748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7610 % Double Excitation Contribution (+/-): 0.0589 % / 0.1802 % ||T1||/||T2|| : 20.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.985272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.011067 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.009906 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.011491 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.011491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199761 Printed all double excitations greater than 0.009778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3926 % Double Excitation Contribution (+/-): 0.2435 % / 0.3639 % ||T1||/||T2|| : 12.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.223115 | | 2 2 | 1 1 | 56 | | 0.649171 | | 3 3 | 1 1 | 61 | | 0.649193 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.024823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015588 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4799215880 13.0593307208 2 0.7081292701 19.2691776386 3 0.7801902207 21.2300558534 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.538286725910723 @@ 2 2 -111.310079043790807 @@ 2 3 -111.238018093135139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4517 % Double Excitation Contribution : 2.5483 % ||T1||/||T2|| : 6.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.977815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.040264 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.077829 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042088 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.040456 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.042912 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.041449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4085 % Double Excitation Contribution : 3.5915 % ||T1||/||T2|| : 5.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.959015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047730 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.088346 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.045460 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073421 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.044536 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.044402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2692 % Double Excitation Contribution : 1.7308 % ||T1||/||T2|| : 7.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.980155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.064680 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.030542 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.032211 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.029150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026312 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3869613758 10.5297546707 2 0.6719474410 18.2846199857 3 0.7293488537 19.8465918825 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.631246938100361 @@ 2 2 -111.346260872885154 @@ 2 3 -111.288859460126858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5753 % Double Excitation Contribution (+/-): 0.0936 % / 0.3311 % ||T1||/||T2|| : 15.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022896 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.014361 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017168 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (+) 1362 | 0.013301 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.018443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.3429 % / 0.7765 % ||T1||/||T2|| : 9.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.957715 | | 2 1 | 2 4 | 17 | | -0.224262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026302 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030277 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.022584 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028458 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035147 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.021476 | | 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.021184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6112 % Double Excitation Contribution (+/-): 0.1000 % / 0.2887 % ||T1||/||T2|| : 16.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.206126 | | 2 1 | 2 5 | 22 | | 0.964599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014541 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013580 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.014918 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013097 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013048 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.014672 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012470 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4799215880 13.0593307208 2 0.7081292701 19.2691776386 3 0.7801902207 21.2300558534 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.538286725910737 @@ 3 2 -111.310079043790807 @@ 3 3 -111.238018093135139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4517 % Double Excitation Contribution : 2.5483 % ||T1||/||T2|| : 6.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.977815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.040264 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.077829 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042088 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041449 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.040456 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.042912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4085 % Double Excitation Contribution : 3.5915 % ||T1||/||T2|| : 5.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.959015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047730 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073421 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.044536 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.088346 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.045460 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.044402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2692 % Double Excitation Contribution : 1.7308 % ||T1||/||T2|| : 7.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.980155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.064680 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.030542 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.032211 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.029150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026312 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3869613758 10.5297546707 2 0.6719474410 18.2846199857 3 0.7293488537 19.8465918825 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.631246938100375 @@ 3 2 -111.346260872885154 @@ 3 3 -111.288859460126872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5753 % Double Excitation Contribution (+/-): 0.0936 % / 0.3311 % ||T1||/||T2|| : 15.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022896 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.014361 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018443 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.017168 | | 4 2 1 1 | 2 1 1 5 | 2 21 | (+) 2872 | -0.013301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.3429 % / 0.7765 % ||T1||/||T2|| : 9.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.957715 | | 3 1 | 2 4 | 17 | | -0.224262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026302 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035147 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.021476 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030277 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.022584 | | 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.021184 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6112 % Double Excitation Contribution (+/-): 0.1000 % / 0.2887 % ||T1||/||T2|| : 16.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.206126 | | 3 1 | 2 5 | 22 | | 0.964599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014541 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013580 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.014918 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013048 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013097 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.014672 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.017919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012470 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7827069935 21.2985407238 2 0.7875038518 21.4290698781 3 1.1040724958 30.0433408776 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.235501320383193 @@ 4 2 -111.230704462079913 @@ 4 3 -110.914135818124208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7840 % Double Excitation Contribution : 2.2160 % ||T1||/||T2|| : 6.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.679233 | | 3 2 | 1 1 | 11 | | 0.679233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.035454 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.035454 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.035454 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.035454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3726 % Double Excitation Contribution : 2.6274 % ||T1||/||T2|| : 6.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.681652 | | 3 2 | 1 1 | 11 | | 0.681652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.044118 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041702 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.037892 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.037892 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.041702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3598 % Double Excitation Contribution : 2.6402 % ||T1||/||T2|| : 6.0726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.686200 | | 3 2 | 2 1 | 12 | | 0.686200 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.035285 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.035285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032497 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7538616112 20.5136179438 2 0.7812167787 21.2579899176 3 1.0792780917 29.3686508237 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.264346702665065 @@ 4 2 -111.236991535134166 @@ 4 3 -110.938930222137998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3463 % Double Excitation Contribution (+/-): 0.1784 % / 0.4753 % ||T1||/||T2|| : 12.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676398 | | 3 2 | 1 1 | 11 | | 0.676398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.016228 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1715 % Double Excitation Contribution (+/-): 0.2084 % / 0.6201 % ||T1||/||T2|| : 10.9406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683635 | | 3 2 | 1 1 | 11 | | -0.683635 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.021688 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.019744 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.019744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2600 % Double Excitation Contribution (+/-): 0.1604 % / 0.5796 % ||T1||/||T2|| : 11.5820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.684303 | | 3 2 | 2 1 | 12 | | 0.684303 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | 0.003513 | | 3 2 1 1 | 1 2 4 3 | 16 12 | (-) 434 | -0.003723 | | 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | 0.003736 | | 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | -0.003596 | | 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005830 | | 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | -0.003513 | | 3 2 1 1 | 2 1 3 4 | 12 16 | (-) 582 | 0.003723 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | 0.005674 | | 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | -0.003736 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | -0.005674 | | 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | 0.003596 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.004756 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005830 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.011438 | | 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.004756 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.011438 | | 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.007220 | | 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | 0.009058 | | 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | -0.005994 | | 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | 0.005190 | | 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | -0.004718 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | 0.003993 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | -0.007269 | | 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | -0.005298 | | 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | -0.004280 | | 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.004375 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | 0.003993 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | 0.007269 | | 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.004375 | | 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | 0.005298 | | 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.007220 | | 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | -0.009058 | | 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | 0.005994 | | 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | 0.004280 | | 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | 0.005190 | | 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | -0.004718 | | 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | 0.004821 | | 4 1 2 2 | 2 6 1 1 | 27 31 | (+) 1167 | -0.004287 | | 4 1 2 2 | 2 6 1 1 | 27 31 | (-) 1167 | -0.003653 | | 1 1 3 2 | 2 4 1 1 | 29 29 | (-) 1093 | -0.003653 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.006444 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.005587 | | 4 1 1 1 | 1 2 3 4 | 5 35 | (+) 2129 | 0.003534 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.004721 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.005478 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.008089 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.005872 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | 0.003452 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | 0.003939 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | 0.004342 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | -0.005394 | | 4 1 1 1 | 2 5 3 4 | 6 38 | (-) 2190 | -0.003634 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | -0.003518 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | 0.007768 | | 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | -0.003944 | | 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.004292 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | -0.003776 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | 0.004809 | | 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.003496 | | 4 1 1 1 | 1 10 1 4 | 1 43 | (-) 2285 | -0.004483 | | 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | 0.004556 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.006444 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.005587 | | 4 1 1 1 | 2 7 5 5 | 10 51 | (+) 2454 | 0.003534 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.013805 | | 4 1 1 1 | 1 10 2 5 | 3 54 | (+) 2507 | -0.003504 | | 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | 0.004693 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | -0.003452 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | -0.003939 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | 0.004342 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | -0.005394 | | 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.004352 | | 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | -0.004292 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | -0.003776 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | 0.004809 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.007431 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.008271 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.009395 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.008455 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005263 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | 0.008790 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | -0.010369 | | 3 1 2 1 | 4 5 1 4 | 14 38 | (+) 2198 | -0.003952 | | 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | 0.005117 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.016571 | | 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | 0.013631 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.004721 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.005478 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.008271 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005263 | | 3 1 2 1 | 1 10 1 5 | 11 54 | (-) 2515 | -0.003634 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | -0.003518 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | 0.007768 | | 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | -0.003944 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.013805 | | 2 1 3 1 | 3 4 1 4 | 18 37 | (+) 2182 | -0.003504 | | 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | 0.004693 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.004352 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.014736 | | 2 1 3 1 | 2 6 1 4 | 17 39 | (-) 2221 | 0.004090 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | -0.006443 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | 0.012828 | | 2 1 3 1 | 4 6 1 4 | 19 39 | (+) 2223 | 0.003525 | | 2 1 3 1 | 4 6 1 4 | 19 39 | (-) 2223 | -0.004134 | | 2 1 3 1 | 1 9 1 4 | 16 42 | (-) 2280 | -0.003815 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.007431 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.008089 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.005872 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | 0.008790 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | -0.010369 | | 2 1 3 1 | 4 10 1 5 | 19 54 | (+) 2523 | -0.003952 | | 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | 0.005117 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.009395 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.014736 | | 2 1 3 1 | 2 11 1 5 | 17 55 | (-) 2541 | 0.004090 | | 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | 0.012828 | | 2 1 3 1 | 4 11 1 5 | 19 55 | (-) 2543 | -0.004134 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.016571 | | 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | 0.013631 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.008455 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (-) 2605 | -0.004483 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | 0.006443 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | 0.004556 | | 4 2 1 2 | 2 4 3 1 | 6 59 | (-) 2610 | -0.003815 | | 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.003496 | | 4 3 1 3 | 1 2 4 1 | 7 62 | (+) 2671 | -0.003525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003441 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.0182083138765279 Iter. 1: Coupled cluster CCSD energy : -112.0270508408405306 Iter. 2: Coupled cluster CCSD energy : -112.0310056460528045 Iter. 3: Coupled cluster CCSD energy : -112.0309562329781841 Iter. 4: Coupled cluster CCSD energy : -112.0309755849669955 Iter. 5: Coupled cluster CCSD energy : -112.0309778989882687 Iter. 6: Coupled cluster CCSD energy : -112.0309773980082326 Iter. 7: Coupled cluster CCSD energy : -112.0309775597428086 Iter. 8: Coupled cluster CCSD energy : -112.0309775543697128 CCSD energy converged to within 0.10D-07 is -112.030977554370 Final 2-norm of the CC vector function: 8.38131439D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0182083139 Total CCSD energy: -112.0309775544 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5644092699 15.3583574941 2 0.7785738448 21.1860720254 3 0.7818758536 21.2759242579 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.466568284498891 @@ 1 2 -111.252403709617937 @@ 1 3 -111.249101700727806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6408 % Double Excitation Contribution : 4.3592 % ||T1||/||T2|| : 4.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.973627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.113633 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.054381 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.071727 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.071727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5485 % Double Excitation Contribution : 4.4515 % ||T1||/||T2|| : 4.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.673903 | | 3 3 | 1 1 | 61 | | 0.673903 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.044419 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.044419 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069902 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.054116 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.069902 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.054116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5933 % Double Excitation Contribution : 3.4067 % ||T1||/||T2|| : 5.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.488408 | | 1 1 | 2 5 | 46 | | 0.808970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.067889 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050465 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.050465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5402195162 14.7001208117 2 0.6622290622 18.0201694477 3 0.7150501447 19.4575042171 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.490758038219028 @@ 1 2 -111.368748492125633 @@ 1 3 -111.315927409660915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9410 % Double Excitation Contribution (+/-): 0.1685 % / 0.8905 % ||T1||/||T2|| : 9.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044316 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.024962 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036169 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5630 % Double Excitation Contribution (+/-): 0.0689 % / 0.3681 % ||T1||/||T2|| : 15.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.983240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.013567 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014038 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.015248 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.015248 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015688 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.015705 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015688 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.015705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2386 % Double Excitation Contribution (+/-): 0.2600 % / 0.5014 % ||T1||/||T2|| : 11.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.208863 | | 2 2 | 1 1 | 56 | | 0.648740 | | 3 3 | 1 1 | 61 | | 0.648745 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.025085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4742391178 12.9047028410 2 0.7096453503 19.3104322798 3 0.7755293944 21.1032283171 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.556738436601506 @@ 2 2 -111.321332204070544 @@ 2 3 -111.255448159970882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5832 % Double Excitation Contribution : 4.4168 % ||T1||/||T2|| : 4.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.968990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047485 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110010 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054586 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061176 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053861 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.050122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6492 % Double Excitation Contribution : 4.3508 % ||T1||/||T2|| : 4.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.953209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047659 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096223 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.046026 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072053 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.042525 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.047031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3032 % Double Excitation Contribution : 3.6968 % ||T1||/||T2|| : 5.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.970173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.112481 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.047308 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.045274 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.043511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3867592774 10.5242552950 2 0.6728788249 18.3099642297 3 0.7257486182 19.7486244892 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.644218276936328 @@ 2 2 -111.358098729519625 @@ 2 3 -111.305228936187177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.0925 % / 0.5664 % ||T1||/||T2|| : 12.2791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033239 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019484 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020340 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.018656 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2940 % / 0.9346 % ||T1||/||T2|| : 8.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.953967 | | 2 1 | 2 4 | 17 | | -0.234500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027033 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027936 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.025452 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036274 | | 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.023499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2158 % Double Excitation Contribution (+/-): 0.1296 % / 0.6545 % ||T1||/||T2|| : 11.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.199755 | | 2 1 | 2 5 | 22 | | 0.964436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.023411 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023920 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.021553 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019247 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019368 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.030727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017711 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4742391178 12.9047028410 2 0.7096453503 19.3104322798 3 0.7755293944 21.1032283171 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.556738436601520 @@ 3 2 -111.321332204070558 @@ 3 3 -111.255448159970896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5832 % Double Excitation Contribution : 4.4168 % ||T1||/||T2|| : 4.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.968990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.047485 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110010 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054586 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.050122 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.061176 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6492 % Double Excitation Contribution : 4.3508 % ||T1||/||T2|| : 4.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.953209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.047659 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072053 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.042525 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096223 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.046026 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.047031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3032 % Double Excitation Contribution : 3.6968 % ||T1||/||T2|| : 5.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.970173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.112481 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.047308 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.045274 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.043511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038454 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3867592774 10.5242552950 2 0.6728788249 18.3099642297 3 0.7257486182 19.7486244892 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.644218276936328 @@ 3 2 -111.358098729519639 @@ 3 3 -111.305228936187177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.0925 % / 0.5664 % ||T1||/||T2|| : 12.2791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033239 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019484 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.018656 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024127 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2940 % / 0.9346 % ||T1||/||T2|| : 8.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.953967 | | 3 1 | 2 4 | 17 | | -0.234500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027033 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036274 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027936 | | 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | 0.023499 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.025452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2158 % Double Excitation Contribution (+/-): 0.1296 % / 0.6545 % ||T1||/||T2|| : 11.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.199755 | | 3 1 | 2 5 | 22 | | 0.964436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.023411 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023920 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.021553 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019368 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019247 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.030727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017711 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7785737806 21.1860702784 2 0.7797558750 21.2182367035 3 1.0876407226 29.5962095848 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.252403773818443 @@ 4 2 -111.251221679411785 @@ 4 3 -110.943336831779277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1594 % Double Excitation Contribution : 5.8406 % ||T1||/||T2|| : 4.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.668984 | | 3 2 | 1 1 | 11 | | 0.668984 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.138781 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.053721 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.053721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9568 % Double Excitation Contribution : 3.0432 % ||T1||/||T2|| : 5.6444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.675939 | | 3 2 | 1 1 | 11 | | 0.675939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.038237 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.038237 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.038237 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.038237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5691 % Double Excitation Contribution : 56.4309 % ||T1||/||T2|| : 0.8787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.161635 | | 2 3 | 2 1 | 17 | | 0.417995 | | 3 2 | 1 1 | 11 | | 0.161635 | | 3 2 | 2 1 | 12 | | 0.417995 | | 4 1 | 1 5 | 9 | | -0.183051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.644334 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.227449 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.227449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.132014 Printed all double excitations greater than 0.150241 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7507169079 20.4280462143 2 0.7709952115 20.9798469248 3 1.0663990416 29.0181940410 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.280260646449605 @@ 4 2 -111.259982342846470 @@ 4 3 -110.964578512810263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1699 % Double Excitation Contribution (+/-): 0.1680 % / 0.6621 % ||T1||/||T2|| : 10.9299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675322 | | 3 2 | 1 1 | 11 | | 0.675322 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.018286 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.018286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2239 % Double Excitation Contribution (+/-): 0.1986 % / 1.5775 % ||T1||/||T2|| : 7.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.679138 | | 3 2 | 1 1 | 11 | | -0.679138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.076015 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.028384 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.028384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3703 % Double Excitation Contribution (+/-): 0.1564 % / 1.4733 % ||T1||/||T2|| : 7.7692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.681773 | | 3 2 | 2 1 | 12 | | 0.681773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.045645 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.045645 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.028413 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.028413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025532 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.0309775543697128 Iter. 1: Coupled cluster CC3 energy : -112.0354752056010739 Iter. 2: Coupled cluster CC3 energy : -112.0355873060256329 Iter. 3: Coupled cluster CC3 energy : -112.0357000504722578 Iter. 4: Coupled cluster CC3 energy : -112.0357092343508896 Iter. 5: Coupled cluster CC3 energy : -112.0357077917660575 Iter. 6: Coupled cluster CC3 energy : -112.0357078630855057 Iter. 7: Coupled cluster CC3 energy : -112.0357078615298576 CC3 energy converged to within 0.10D-07 is -112.035707861530 Final 2-norm of the CC vector function: 1.31003729D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0309775544 Total CC3 energy: -112.0357078615 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.781876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5638955222 15.3443777075 2 0.7761371449 21.1197660493 3 0.7811375744 21.2558346586 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.471812339378673 @@ 1 2 -111.259570716635466 @@ 1 3 -111.254570287100520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0139 % Double Excitation Contribution : 4.9861 % ||T1||/||T2|| : 4.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120781 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055846 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077017 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2446 % Double Excitation Contribution : 5.7554 % ||T1||/||T2|| : 4.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.669155 | | 3 3 | 1 1 | 61 | | 0.669155 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.049179 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.049179 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.090019 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063839 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.090019 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.063839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1379 % Double Excitation Contribution : 3.8621 % ||T1||/||T2|| : 4.9892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.451762 | | 1 1 | 2 5 | 46 | | 0.829458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.071084 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.055572 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.055572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039305 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= 0.781138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563896 15.344384 2 0.776137 21.119774 3 0.781138 21.255837 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.254570219208404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0139 % Double Excitation Contribution : 4.9861 % ||T1||/||T2|| : 4.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120781 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055846 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077017 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2446 % Double Excitation Contribution : 5.7554 % ||T1||/||T2|| : 4.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.669155 | | 3 3 | 1 1 | 61 | | 0.669155 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.049179 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.049179 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.090019 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063839 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.090019 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.063839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1379 % Double Excitation Contribution : 3.8621 % ||T1||/||T2|| : 4.9892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.451762 | | 1 1 | 2 5 | 46 | | 0.829458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.071084 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.055572 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.055572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039305 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= 0.776137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563897 15.344426 2 0.776139 21.119830 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.259568362117690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0139 % Double Excitation Contribution : 4.9861 % ||T1||/||T2|| : 4.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120781 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055846 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077017 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2446 % Double Excitation Contribution : 5.7554 % ||T1||/||T2|| : 4.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.669155 | | 3 3 | 1 1 | 61 | | 0.669155 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.049179 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.049179 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.090019 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063839 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.090019 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.063839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564022 15.347813 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564022 15.347813 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.471686112216972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0535 % Double Excitation Contribution : 4.9465 % ||T1||/||T2|| : 4.3836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.120277 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.055786 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076715 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044481 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.715050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5398834838 14.6909769052 2 0.6622909862 18.0218544850 3 0.7157819465 19.4774175564 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.495824377769949 @@ 1 2 -111.373416875305111 @@ 1 3 -111.319925915042646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7989 % Double Excitation Contribution (+/-): 0.1895 % / 1.0116 % ||T1||/||T2|| : 9.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989131 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046698 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026360 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.022046 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038666 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.022046 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5117 % Double Excitation Contribution (+/-): 0.0767 % / 0.4116 % ||T1||/||T2|| : 14.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.983302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014685 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014484 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.016116 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.016116 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016720 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.017130 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016720 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.017130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1303 % Double Excitation Contribution (+/-): 0.3099 % / 0.5598 % ||T1||/||T2|| : 10.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.651061 | | 3 3 | 1 1 | 61 | | 0.651063 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.028768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018652 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= 0.715782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539884 14.690980 2 0.662291 18.021854 3 0.715783 19.477433 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.319925344750359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7989 % Double Excitation Contribution (+/-): 0.1895 % / 1.0116 % ||T1||/||T2|| : 9.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989131 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046698 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026360 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.022046 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038666 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.022046 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5117 % Double Excitation Contribution (+/-): 0.0767 % / 0.4116 % ||T1||/||T2|| : 14.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.983302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014685 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014484 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.016116 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.016116 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016720 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.017130 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016720 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.017130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1303 % Double Excitation Contribution (+/-): 0.3099 % / 0.5598 % ||T1||/||T2|| : 10.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.651061 | | 3 3 | 1 1 | 61 | | 0.651063 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.028768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018652 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= 0.662291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539911 14.691735 2 0.662302 18.022164 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 -111.373405497603585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8007 % Double Excitation Contribution (+/-): 0.1892 % / 1.0102 % ||T1||/||T2|| : 9.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046663 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026338 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.022028 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038636 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.022028 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5122 % Double Excitation Contribution (+/-): 0.0766 % / 0.4112 % ||T1||/||T2|| : 14.2836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.983304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014671 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.014478 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.016111 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.016111 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016709 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.017116 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016709 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.017116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013968 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539978 14.693543 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.495730060192869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8049 % Double Excitation Contribution (+/-): 0.1885 % / 1.0066 % ||T1||/||T2|| : 9.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046574 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.026289 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.021981 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038564 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.021981 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.775529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4734371517 12.8828802349 2 0.7106536473 19.3378694370 3 0.7735476493 21.0493022903 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.562270709802149 @@ 2 2 -111.325054214226498 @@ 2 3 -111.262160212211683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0688 % Double Excitation Contribution : 4.9312 % ||T1||/||T2|| : 4.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066928 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057766 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.054015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5963 % Double Excitation Contribution : 5.4037 % ||T1||/||T2|| : 4.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.947722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112120 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049024 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085875 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7430 % Double Excitation Contribution : 4.2570 % ||T1||/||T2|| : 4.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.967662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.047669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041265 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= 0.773548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473438 12.882913 2 0.710652 19.337813 3 0.773550 21.049356 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.262158245621009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0688 % Double Excitation Contribution : 4.9312 % ||T1||/||T2|| : 4.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066928 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057766 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.054015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5963 % Double Excitation Contribution : 5.4037 % ||T1||/||T2|| : 4.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.947722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112120 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049024 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085875 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7430 % Double Excitation Contribution : 4.2570 % ||T1||/||T2|| : 4.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.967662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.047669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041265 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= 0.710652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473482 12.884101 2 0.710627 19.337143 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.325080909447394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0781 % Double Excitation Contribution : 4.9219 % ||T1||/||T2|| : 4.3952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054424 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114869 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056325 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066847 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057702 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.053949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6188 % Double Excitation Contribution : 5.3812 % ||T1||/||T2|| : 4.1933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.947844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055777 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.111782 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048980 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085563 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046395 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473635 12.888259 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473635 12.888257 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.562073115268049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1102 % Double Excitation Contribution : 4.8898 % ||T1||/||T2|| : 4.4103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053871 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114546 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056244 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066542 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057485 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.053727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044226 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.725749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3863991096 10.5144546304 2 0.6741507978 18.3445763739 3 0.7241100661 19.7040372197 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.649308751904655 @@ 2 2 -111.361557063749302 @@ 2 3 -111.311597795403870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2741 % Double Excitation Contribution (+/-): 0.1007 % / 0.6252 % ||T1||/||T2|| : 11.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021575 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020552 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3644 % / 1.1436 % ||T1||/||T2|| : 8.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.951976 | | 2 1 | 2 4 | 17 | | -0.235015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032974 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030713 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1153 % Double Excitation Contribution (+/-): 0.1485 % / 0.7362 % ||T1||/||T2|| : 10.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.201735 | | 2 1 | 2 5 | 22 | | 0.963577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020777 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021096 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.033159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018812 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= 0.724110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386400 10.514469 2 0.674147 18.344474 3 0.724111 19.704062 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 -111.311596893170105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2741 % Double Excitation Contribution (+/-): 0.1007 % / 0.6252 % ||T1||/||T2|| : 11.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021575 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020552 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3644 % / 1.1436 % ||T1||/||T2|| : 8.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.951976 | | 2 1 | 2 4 | 17 | | -0.235015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032974 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030713 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1153 % Double Excitation Contribution (+/-): 0.1485 % / 0.7362 % ||T1||/||T2|| : 10.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.201732 | | 2 1 | 2 5 | 22 | | 0.963578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020777 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021096 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.033159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018812 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= 0.674147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386432 10.515338 2 0.674126 18.343891 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.361582237988614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.1006 % / 0.6245 % ||T1||/||T2|| : 11.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034583 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020126 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021556 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020536 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4967 % Double Excitation Contribution (+/-): 0.3632 % / 1.1401 % ||T1||/||T2|| : 8.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.952018 | | 2 1 | 2 4 | 17 | | -0.234963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031651 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032881 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030616 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024522 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386598 10.519871 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386598 10.519870 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 -111.649109749270011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2795 % Double Excitation Contribution (+/-): 0.1001 % / 0.6204 % ||T1||/||T2|| : 11.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034467 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020090 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021468 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.020433 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016977 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.775529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4734371517 12.8828802349 2 0.7106536473 19.3378694370 3 0.7735476493 21.0493022903 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.562270709802149 @@ 3 2 -111.325054214226498 @@ 3 3 -111.262160212211683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0688 % Double Excitation Contribution : 4.9312 % ||T1||/||T2|| : 4.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.054015 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066928 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5963 % Double Excitation Contribution : 5.4037 % ||T1||/||T2|| : 4.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.947722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085875 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112120 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049024 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7430 % Double Excitation Contribution : 4.2570 % ||T1||/||T2|| : 4.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.967662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.047669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041265 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= 0.773548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473438 12.882913 2 0.710652 19.337813 3 0.773550 21.049356 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.262158245621009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0688 % Double Excitation Contribution : 4.9312 % ||T1||/||T2|| : 4.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054598 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114969 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056349 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.054015 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066928 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5963 % Double Excitation Contribution : 5.4037 % ||T1||/||T2|| : 4.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.947722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055977 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085875 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112120 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049024 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7430 % Double Excitation Contribution : 4.2570 % ||T1||/||T2|| : 4.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.967662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.123452 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.051007 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046474 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.047669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041265 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= 0.710652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473482 12.884101 2 0.710627 19.337143 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.325080909447394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0781 % Double Excitation Contribution : 4.9219 % ||T1||/||T2|| : 4.3952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054424 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114869 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056325 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053949 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066847 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6188 % Double Excitation Contribution : 5.3812 % ||T1||/||T2|| : 4.1933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.947844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.055777 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085563 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.111782 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048980 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.048899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046395 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473635 12.888259 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473635 12.888257 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.562073115268063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1102 % Double Excitation Contribution : 4.8898 % ||T1||/||T2|| : 4.4103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053871 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114546 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.056244 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053727 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066542 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044226 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.725749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3863991096 10.5144546304 2 0.6741507978 18.3445763739 3 0.7241100661 19.7040372197 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.649308751904655 @@ 3 2 -111.361557063749302 @@ 3 3 -111.311597795403870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2741 % Double Excitation Contribution (+/-): 0.1007 % / 0.6252 % ||T1||/||T2|| : 11.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020552 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025849 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3644 % / 1.1436 % ||T1||/||T2|| : 8.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.951976 | | 3 1 | 2 4 | 17 | | -0.235015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042945 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032974 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1153 % Double Excitation Contribution (+/-): 0.1485 % / 0.7362 % ||T1||/||T2|| : 10.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.201735 | | 3 1 | 2 5 | 22 | | 0.963577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021096 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020777 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.033159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018812 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= 0.724110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386400 10.514469 2 0.674147 18.344474 3 0.724111 19.704062 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 -111.311596893170105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2741 % Double Excitation Contribution (+/-): 0.1007 % / 0.6252 % ||T1||/||T2|| : 11.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034602 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020132 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020552 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025849 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3644 % / 1.1436 % ||T1||/||T2|| : 8.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.951976 | | 3 1 | 2 4 | 17 | | -0.235015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031735 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042945 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032974 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1153 % Double Excitation Contribution (+/-): 0.1485 % / 0.7362 % ||T1||/||T2|| : 10.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.201732 | | 3 1 | 2 5 | 22 | | 0.963578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.025574 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024519 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022177 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021096 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020777 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.033159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018812 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= 0.674147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386432 10.515338 2 0.674126 18.343891 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.361582237988614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.1006 % / 0.6245 % ||T1||/||T2|| : 11.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034583 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020126 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020536 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025831 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4967 % Double Excitation Contribution (+/-): 0.3632 % / 1.1401 % ||T1||/||T2|| : 8.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.952018 | | 3 1 | 2 4 | 17 | | -0.234963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031651 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042829 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032881 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024522 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386598 10.519871 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386598 10.519870 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 -111.649109749270025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2795 % Double Excitation Contribution (+/-): 0.1001 % / 0.6204 % ||T1||/||T2|| : 11.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034467 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020090 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020433 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025721 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016977 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.087641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7756898631 21.1075948933 2 0.7793584506 21.2074222356 3 1.0156182669 27.6363788718 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.260017998402731 @@ 4 2 -111.256349410965313 @@ 4 3 -111.020089594610539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9108 % Double Excitation Contribution : 8.0892 % ||T1||/||T2|| : 3.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660794 | | 3 2 | 1 1 | 11 | | 0.660794 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.183711 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.064285 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.064285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.191740 Printed all double excitations greater than 0.056883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4365 % Double Excitation Contribution : 3.5635 % ||T1||/||T2|| : 5.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.674102 | | 3 2 | 1 1 | 11 | | 0.674102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.043944 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038941 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043944 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.043944 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038941 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.043944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1498 % Double Excitation Contribution : 92.8502 % ||T1||/||T2|| : 0.2775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.146323 | | 3 2 | 1 1 | 11 | | 0.146323 | | 4 1 | 1 5 | 9 | | -0.165670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.879698 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.234934 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.234934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.053478 Printed all double excitations greater than 0.192718 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= 1.015618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775805 21.110733 2 0.779375 21.207863 3 1.017357 27.683686 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= 1.017357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775803 21.110673 2 0.779375 21.207866 3 1.017316 27.682578 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.018391813326929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9841 % Double Excitation Contribution : 8.0159 % ||T1||/||T2|| : 3.3875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661069 | | 3 2 | 1 1 | 11 | | 0.661069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.182280 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.063999 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.063999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191817 Printed all double excitations greater than 0.056625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4492 % Double Excitation Contribution : 3.5508 % ||T1||/||T2|| : 5.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.674155 | | 3 2 | 1 1 | 11 | | 0.674155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.043799 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038813 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043799 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.043799 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038813 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.043799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1133 % Double Excitation Contribution : 92.8867 % ||T1||/||T2|| : 0.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.145172 | | 3 2 | 1 1 | 11 | | 0.145172 | | 4 1 | 1 5 | 9 | | -0.166699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.879423 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.235914 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.235914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.053341 Printed all double excitations greater than 0.192756 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= 0.779375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776140 21.119848 2 0.779432 21.209435 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.256275425049523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1999 % Double Excitation Contribution : 7.8001 % ||T1||/||T2|| : 3.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661852 | | 3 2 | 1 1 | 11 | | 0.661852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.178040 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.063137 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.063137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4884 % Double Excitation Contribution : 3.5116 % ||T1||/||T2|| : 5.2419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.674295 | | 3 2 | 1 1 | 11 | | 0.674295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.043366 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038414 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043366 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.043366 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038414 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.043366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037478 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.776140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776143 21.119939 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.259564363709174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1999 % Double Excitation Contribution : 7.8001 % ||T1||/||T2|| : 3.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661852 | | 3 2 | 1 1 | 11 | | 0.661852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.178040 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.063137 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.063137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055857 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.066399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7510605615 20.4373975045 2 0.7675739238 20.8867489513 3 0.9927282257 27.0135091645 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.284647300009027 @@ 4 2 -111.268133937684425 @@ 4 3 -111.042979635869273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0326 % Double Excitation Contribution (+/-): 0.1970 % / 0.7704 % ||T1||/||T2|| : 10.1175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674918 | | 3 2 | 1 1 | 11 | | 0.674918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020956 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4273 % Double Excitation Contribution (+/-): 0.2379 % / 2.3348 % ||T1||/||T2|| : 6.1539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676329 | | 3 2 | 1 1 | 11 | | -0.676329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.104342 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.034841 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.032079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8792 % Double Excitation Contribution (+/-): 2.4501 % / 80.6707 % ||T1||/||T2|| : 0.4506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.274279 | | 2 3 | 2 1 | 17 | | -0.083529 | | 3 2 | 1 1 | 11 | | -0.274279 | | 3 2 | 2 1 | 12 | | 0.083529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.814794 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.202031 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.202031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.082169 Printed all double excitations greater than 0.182341 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.992728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751061 20.437402 2 0.767711 20.890489 3 0.994544 27.062921 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.994544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751062 20.437445 2 0.767710 20.890452 3 0.994501 27.061737 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.041207298016346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0356 % Double Excitation Contribution (+/-): 0.1963 % / 0.7681 % ||T1||/||T2|| : 10.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674940 | | 3 2 | 1 1 | 11 | | 0.674940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020894 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4548 % Double Excitation Contribution (+/-): 0.2368 % / 2.3084 % ||T1||/||T2|| : 6.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676431 | | 3 2 | 1 1 | 11 | | -0.676431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.103408 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.034658 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.034658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6050 % Double Excitation Contribution (+/-): 2.4464 % / 80.9485 % ||T1||/||T2|| : 0.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.272018 | | 2 3 | 2 1 | 17 | | -0.082859 | | 3 2 | 1 1 | 11 | | -0.272018 | | 3 2 | 2 1 | 12 | | 0.082859 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.815988 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.203259 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.203259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.081499 Printed all double excitations greater than 0.182642 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= 0.767710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751063 20.437462 2 0.768086 20.900670 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= 0.768086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751063 20.437470 2 0.768086 20.900673 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 -111.267622245862057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0455 % Double Excitation Contribution (+/-): 0.1942 % / 0.7603 % ||T1||/||T2|| : 10.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674983 | | 3 2 | 1 1 | 11 | | 0.674983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020687 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5300 % Double Excitation Contribution (+/-): 0.2339 % / 2.2361 % ||T1||/||T2|| : 6.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676683 | | 3 2 | 1 1 | 11 | | -0.676683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.100821 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.034158 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.034158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031432 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751071 20.437677 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.284637042290257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0463 % Double Excitation Contribution (+/-): 0.1940 % / 0.7597 % ||T1||/||T2|| : 10.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674983 | | 3 2 | 1 1 | 11 | | 0.674983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020678 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019532 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.7786450760 Total MP2 energy: -112.0171292146 Total CC2 energy: -112.0182083139 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5692129 | 15.48907 | 124927.796 | 97.30 | | ^1A1 | 2 | 0.7859775 | 21.38754 | 172502.127 | 97.88 | | ^1A1 | 3 | 0.7875037 | 21.42907 | 172837.090 | 97.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5433807 | 14.78614 | 119258.279 | 99.30 | | ^3A1 | 2 | 0.6614607 | 17.99926 | 145173.841 | 99.76 | | ^3A1 | 3 | 0.7191778 | 19.56982 | 157841.270 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4799216 | 13.05933 | 105330.613 | 97.45 | | ^1B1 | 2 | 0.7081293 | 19.26918 | 155416.409 | 96.41 | | ^1B1 | 3 | 0.7801902 | 21.23006 | 171231.960 | 98.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3869614 | 10.52975 | 84928.205 | 99.58 | | ^3B1 | 2 | 0.6719474 | 18.28462 | 147475.416 | 98.88 | | ^3B1 | 3 | 0.7293489 | 19.84659 | 160073.569 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4799216 | 13.05933 | 105330.613 | 97.45 | | ^1B2 | 2 | 0.7081293 | 19.26918 | 155416.409 | 96.41 | | ^1B2 | 3 | 0.7801902 | 21.23006 | 171231.960 | 98.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3869614 | 10.52975 | 84928.205 | 99.58 | | ^3B2 | 2 | 0.6719474 | 18.28462 | 147475.416 | 98.88 | | ^3B2 | 3 | 0.7293489 | 19.84659 | 160073.569 | 99.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7827070 | 21.29854 | 171784.327 | 97.78 | | ^1A2 | 2 | 0.7875039 | 21.42907 | 172837.116 | 97.37 | | ^1A2 | 3 | 1.1040725 | 30.04334 | 242315.902 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7538616 | 20.51362 | 165453.498 | 99.35 | | ^3A2 | 2 | 0.7812168 | 21.25799 | 171457.263 | 99.17 | | ^3A2 | 3 | 1.0792781 | 29.36865 | 236874.159 | 99.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.4489953871 2 ^1A1 -111.2322307845 3 ^1A1 -111.2307045803 1 ^3A1 -111.4748276087 2 ^3A1 -111.3567476176 3 ^3A1 -111.2990305634 1 ^1B1 -111.5382867259 2 ^1B1 -111.3100790438 3 ^1B1 -111.2380180931 1 ^3B1 -111.6312469381 2 ^3B1 -111.3462608729 3 ^3B1 -111.2888594601 1 ^1B2 -111.5382867259 2 ^1B2 -111.3100790438 3 ^1B2 -111.2380180931 1 ^3B2 -111.6312469381 2 ^3B2 -111.3462608729 3 ^3B2 -111.2888594601 1 ^1A2 -111.2355013204 2 ^1A2 -111.2307044621 3 ^1A2 -110.9141358181 1 ^3A2 -111.2643467027 2 ^3A2 -111.2369915351 3 ^3A2 -110.9389302221 Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0182083139 Total CCSD energy: -112.0309775544 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5644093 | 15.35836 | 123873.515 | 95.64 | | ^1A1 | 2 | 0.7785738 | 21.18607 | 170877.206 | 95.55 | | ^1A1 | 3 | 0.7818759 | 21.27592 | 171601.913 | 96.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5402195 | 14.70012 | 118564.478 | 98.94 | | ^3A1 | 2 | 0.6622291 | 18.02017 | 145342.478 | 99.56 | | ^3A1 | 3 | 0.7150501 | 19.45750 | 156935.365 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4742391 | 12.90470 | 104083.455 | 95.58 | | ^1B1 | 2 | 0.7096454 | 19.31043 | 155749.150 | 95.65 | | ^1B1 | 3 | 0.7755294 | 21.10323 | 170209.026 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3867593 | 10.52426 | 84883.849 | 99.34 | | ^3B1 | 2 | 0.6728788 | 18.30996 | 147679.831 | 98.77 | | ^3B1 | 3 | 0.7257486 | 19.74862 | 159283.409 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4742391 | 12.90470 | 104083.455 | 95.58 | | ^1B2 | 2 | 0.7096454 | 19.31043 | 155749.150 | 95.65 | | ^1B2 | 3 | 0.7755294 | 21.10323 | 170209.026 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3867593 | 10.52426 | 84883.849 | 99.34 | | ^3B2 | 2 | 0.6728788 | 18.30996 | 147679.831 | 98.77 | | ^3B2 | 3 | 0.7257486 | 19.74862 | 159283.409 | 99.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7785738 | 21.18607 | 170877.192 | 94.16 | | ^1A2 | 2 | 0.7797559 | 21.21824 | 171136.632 | 96.96 | | ^1A2 | 3 | 1.0876407 | 29.59621 | 238709.544 | 43.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7507169 | 20.42805 | 164763.315 | 99.17 | | ^3A2 | 2 | 0.7709952 | 20.97985 | 169213.888 | 98.22 | | ^3A2 | 3 | 1.0663990 | 29.01819 | 234047.534 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.4665682845 2 ^1A1 -111.2524037096 3 ^1A1 -111.2491017007 1 ^3A1 -111.4907580382 2 ^3A1 -111.3687484921 3 ^3A1 -111.3159274097 1 ^1B1 -111.5567384366 2 ^1B1 -111.3213322041 3 ^1B1 -111.2554481600 1 ^3B1 -111.6442182769 2 ^3B1 -111.3580987295 3 ^3B1 -111.3052289362 1 ^1B2 -111.5567384366 2 ^1B2 -111.3213322041 3 ^1B2 -111.2554481600 1 ^3B2 -111.6442182769 2 ^3B2 -111.3580987295 3 ^3B2 -111.3052289362 1 ^1A2 -111.2524037738 2 ^1A2 -111.2512216794 3 ^1A2 -110.9433368318 1 ^3A2 -111.2802606464 2 ^3A2 -111.2599823428 3 ^3A2 -110.9645785128 Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0309775544 Total CC3 energy: -112.0357078615 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5640217 | 15.34781 | 123788.464 | 95.05 | | ^1A1 | 2 | 0.7761395 | 21.11983 | 170342.929 | 94.24 | | ^1A1 | 3 | 0.7811376 | 21.25584 | 171439.895 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5399778 | 14.69354 | 118511.428 | 98.80 | | ^3A1 | 2 | 0.6623024 | 18.02216 | 145358.566 | 99.51 | | ^3A1 | 3 | 0.7157825 | 19.47743 | 157096.103 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4736347 | 12.88826 | 103950.810 | 95.11 | | ^1B1 | 2 | 0.7106270 | 19.33714 | 155964.587 | 94.62 | | ^1B1 | 3 | 0.7735496 | 21.04936 | 169774.515 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3865981 | 10.51987 | 84848.477 | 99.28 | | ^3B1 | 2 | 0.6741256 | 18.34389 | 147953.471 | 98.50 | | ^3B1 | 3 | 0.7241110 | 19.70406 | 158923.986 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4736347 | 12.88826 | 103950.810 | 95.11 | | ^1B2 | 2 | 0.7106270 | 19.33714 | 155964.587 | 94.62 | | ^1B2 | 3 | 0.7735496 | 21.04936 | 169774.515 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3865981 | 10.51987 | 84848.477 | 99.28 | | ^3B2 | 2 | 0.6741256 | 18.34389 | 147953.471 | 98.50 | | ^3B2 | 3 | 0.7241110 | 19.70406 | 158923.986 | 99.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7761435 | 21.11994 | 170343.807 | 92.20 | | ^1A2 | 2 | 0.7794324 | 21.20944 | 171065.645 | 96.49 | | ^1A2 | 3 | 1.0173160 | 27.68258 | 223275.063 | 7.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7510708 | 20.43768 | 164840.990 | 99.05 | | ^3A2 | 2 | 0.7680856 | 20.90067 | 168575.306 | 97.53 | | ^3A2 | 3 | 0.9945006 | 27.06174 | 218267.643 | 16.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.4716861122 2 ^1A1 -111.2595683621 3 ^1A1 -111.2545702192 1 ^3A1 -111.4957300602 2 ^3A1 -111.3734054976 3 ^3A1 -111.3199253448 1 ^1B1 -111.5620731153 2 ^1B1 -111.3250809094 3 ^1B1 -111.2621582456 1 ^3B1 -111.6491097493 2 ^3B1 -111.3615822380 3 ^3B1 -111.3115968932 1 ^1B2 -111.5620731153 2 ^1B2 -111.3250809094 3 ^1B2 -111.2621582456 1 ^3B2 -111.6491097493 2 ^3B2 -111.3615822380 3 ^3B2 -111.3115968932 1 ^1A2 -111.2595643637 2 ^1A2 -111.2562754250 3 ^1A2 -111.0183918133 1 ^3A2 -111.2846370423 2 ^3A2 -111.2676222459 3 ^3A2 -111.0412072980 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1106.904 144.285 Date and time (Linux) : Wed Oct 9 14:39:15 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 27 seconds Total wall time used in DALTON: 2 minutes 24 seconds Date and time (Linux) : Wed Oct 9 14:39:15 2019 Host name : nazare063.cluster