************************************************************************ *************** 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 14:36:51 2019 Host name : nazare064.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 1.700 ******************************************************************* *********** 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 0.72870377 Isotope 1 6 : 0.00000000 0.00000000 -0.97129623 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 -0.9712962336 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.548609 0.000000 1.000000 0.000000 IC 5.548609 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 91082.11 MHz ( 3.038172 cm-1) @ Nuclear repulsion energy : 28.235294117647 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 0.00185273 0.00470917 0.01570809 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.692551 -11.371830 -1.669350 -0.785634 -0.405663 -0.079872 Huckel EWMO eigenvalues for symmetry : 2 -0.769999 -0.253101 Huckel EWMO eigenvalues for symmetry : 3 -0.769999 -0.253101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:51 2019 Host name : nazare064.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 -112.058753388 3.03D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.997511 @ MULPOP C -0.03; O 0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.521565304 7.71D-01 -4.63D-01 5 1 1 0 Virial theorem: -V/T = 1.973573 @ MULPOP C -0.04; O 0.04; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.545290894 1.89D-01 -2.37D-02 5 1 1 0 Virial theorem: -V/T = 1.983279 @ MULPOP C -0.17; O 0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.547560995 7.76D-02 -2.27D-03 5 1 1 0 Virial theorem: -V/T = 1.982042 @ MULPOP C -0.13; O 0.13; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.547863405 1.06D-02 -3.02D-04 5 1 1 0 Virial theorem: -V/T = 1.982603 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 6 -112.547872125 1.03D-03 -8.72D-06 5 1 1 0 Virial theorem: -V/T = 1.982544 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 7 -112.547872228 1.26D-04 -1.04D-07 5 1 1 0 Virial theorem: -V/T = 1.982551 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 8 -112.547872230 1.35D-05 -1.19D-09 5 1 1 0 Virial theorem: -V/T = 1.982551 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 9 -112.547872230 1.67D-06 -1.08D-11 5 1 1 0 Virial theorem: -V/T = 1.982551 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 10 -112.547872230 3.08D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.547872229671 3.08D-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 -20.65797729 -11.28256451 -1.68222530 -0.82012426 -0.51199052 0.39077066 0.66361658 0.99790202 1.34530698 1.45696124 1.91646636 2.76293642 3.00601249 3.04860471 4.24459524 6.28426307 2 B1 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102 3.67982977 3 B2 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102 3.67982977 4 A2 1.34530698 3.00601249 E(LUMO) : 0.25538962 au (symmetry 2) - E(HOMO) : -0.51199052 au (symmetry 1) ------------------------------------------ gap : 0.76738014 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.547872229671 @ Nuclear repulsion: 28.235294117647 @ Electronic energy: -140.783166347318 @ Final gradient norm: 0.000000307779 Date and time (Linux) : Wed Oct 9 14:36:51 2019 Host name : nazare064.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 -0.0007 1.0009 -0.0535 -0.0198 -0.0062 -0.0083 -0.3319 2 C :s -0.0027 0.0121 0.4775 0.3859 0.6106 -0.0599 -1.5566 3 C :s 0.0023 -0.0006 -0.2031 -0.2079 0.2799 2.0498 2.7876 4 C :pz -0.0020 0.0086 0.3990 0.2656 -0.6514 0.1268 0.9189 5 C :pz 0.0014 -0.0028 -0.1705 -0.1514 0.1284 1.7219 -0.9192 6 C :dxx 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564 7 C :dyy 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564 8 C :dzz -0.0004 0.0004 0.0332 0.0139 -0.0222 0.0037 -0.1741 9 O :s 1.0013 -0.0024 -0.0245 -0.0045 0.0045 0.0737 0.0583 10 O :s 0.0087 0.0034 0.8006 -0.4454 -0.1498 -0.1456 0.1441 11 O :s -0.0041 -0.0083 -0.2542 -0.1907 0.0183 -2.2172 -0.5653 12 O :pz -0.0043 -0.0045 -0.3401 -0.8439 0.2133 -0.0411 -0.2334 13 O :pz 0.0024 0.0046 0.1621 0.1305 -0.0499 0.3669 0.5550 14 O :dxx -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122 15 O :dyy -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122 16 O :dzz -0.0001 0.0012 0.0258 0.0206 -0.0133 -0.0020 -0.0253 Orbital 8 9 10 11 12 13 14 1 C :s 0.7122 -0.0000 0.2699 -0.4845 0.1365 -0.0000 0.0490 2 C :s 2.6805 -0.0000 1.1771 -1.9590 -1.6073 -0.0000 -0.1420 3 C :s -1.3741 0.0000 -1.6671 -1.0336 0.0270 0.0000 0.4381 4 C :pz 0.3812 -0.0000 0.7178 -0.7484 0.6433 0.0000 -1.4781 5 C :pz -0.0181 -0.0000 -1.1497 -0.9467 0.1397 -0.0000 0.5703 6 C :dxx 0.0190 -0.4823 0.3244 0.0507 0.8251 0.1893 0.2280 7 C :dyy 0.0190 0.4823 0.3244 0.0507 0.8251 -0.1893 0.2280 8 C :dzz 0.1585 0.0000 -0.4947 -0.0361 0.9332 0.0000 -0.8655 9 O :s -0.0316 -0.0000 -0.0023 -0.7344 0.0357 -0.0000 0.9408 10 O :s -0.2652 -0.0000 -0.4212 -2.7676 0.2263 -0.0000 3.5287 11 O :s -0.9474 0.0000 1.2423 6.4074 -1.9397 0.0000 -2.8078 12 O :pz -0.7124 0.0000 0.3199 -0.6462 -0.1129 0.0000 -1.3126 13 O :pz 2.1038 -0.0000 0.2181 -0.6197 0.9851 -0.0000 1.2322 14 O :dxx -0.0301 -0.0561 -0.0466 -0.0706 0.0039 -0.5151 0.1875 15 O :dyy -0.0301 0.0561 -0.0466 -0.0706 0.0039 0.5151 0.1875 16 O :dzz -0.0001 -0.0000 0.0436 -0.2698 0.0722 -0.0000 -0.1874 Orbital 15 1 C :s 1.3915 2 C :s 4.9436 3 C :s -1.7316 4 C :pz 2.6537 5 C :pz -0.7923 6 C :dxx -0.1839 7 C :dyy -0.1839 8 C :dzz 0.2608 9 O :s -0.1000 10 O :s -0.5389 11 O :s -2.7753 12 O :pz 1.2993 13 O :pz 0.8372 14 O :dxx 0.3772 15 O :dyy 0.3772 16 O :dzz -0.7223 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528 2 C :px -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164 3 C :dxz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601 4 O :px 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444 5 O :px -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674 6 O :dxz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528 2 C :py -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164 3 C :dyz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601 4 O :py 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444 5 O :py -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674 6 O :dyz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9647 -0.3787 2 O :dxy -0.1121 1.0303 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:36:51 2019 Host name : nazare064.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 : -112.8087670331994303 Iter. 1: Coupled cluster CC2 energy : -112.8086841711284052 Iter. 2: Coupled cluster CC2 energy : -112.8106586838886329 Iter. 3: Coupled cluster CC2 energy : -112.8109847063728211 Iter. 4: Coupled cluster CC2 energy : -112.8109532706098861 Iter. 5: Coupled cluster CC2 energy : -112.8109519947551576 Iter. 6: Coupled cluster CC2 energy : -112.8109527247534203 Iter. 7: Coupled cluster CC2 energy : -112.8109526612163620 Iter. 8: Coupled cluster CC2 energy : -112.8109526473709252 Iter. 9: Coupled cluster CC2 energy : -112.8109526494421431 CC2 energy converged to within 0.10D-07 is -112.810952649442 Final 2-norm of the CC vector function: 1.76804575D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5478722297 Total MP2 energy: -112.8087670332 Total CC2 energy: -112.8109526494 +--------------------------------------------+ ! 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. 56 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 0.5830886596 15.8666495451 2 0.6027249953 16.4009814187 3 0.7380281124 20.0827665235 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.227863989832684 @@ 1 2 -112.208227654192058 @@ 1 3 -112.072924537069810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9755 % Double Excitation Contribution : 3.0245 % ||T1||/||T2|| : 5.6624 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 | | 0.972353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.092090 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.052300 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.054851 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.052300 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.054851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8731 % Double Excitation Contribution : 2.1269 % ||T1||/||T2|| : 6.7836 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 | | -0.684739 | | 3 3 | 1 1 | 61 | | 0.684739 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.046006 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.046006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9017 % Double Excitation Contribution : 3.0983 % ||T1||/||T2|| : 5.5925 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 | | -0.355924 | | 1 1 | 2 5 | 46 | | -0.256829 | | 2 2 | 1 1 | 56 | | 0.607051 | | 3 3 | 1 1 | 61 | | 0.607051 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.048423 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.078780 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.048423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035204 -------------------------- 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. 56 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 0.5232929357 14.2395251283 2 0.5543244584 15.0839358144 3 0.5607481609 15.2587336506 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.287659713718625 @@ 1 2 -112.256628191044072 @@ 1 3 -112.250204488567562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4313 % Double Excitation Contribution (+/-): 0.2484 % / 0.3203 % ||T1||/||T2|| : 13.2226 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 | | 0.665092 | | 3 3 | 1 1 | 61 | | 0.665092 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.029093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1770 % Double Excitation Contribution (+/-): 0.2089 % / 0.6141 % ||T1||/||T2|| : 10.9775 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 | | 0.972148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032964 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.025095 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.018947 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.026747 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.025095 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.018947 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.026747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.1579 % / 0.4848 % ||T1||/||T2|| : 12.4343 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 | | 0.682438 | | 3 3 | 1 1 | 61 | | -0.682438 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.035315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016033 ******************************************************************************* -------------------------- 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. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4242278583 11.5438272451 2 0.6373514903 17.3432162805 3 0.7735430090 21.0491760195 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.386724791129097 @@ 2 2 -112.173601159101182 @@ 2 3 -112.037409640490893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1127 % Double Excitation Contribution : 2.8873 % ||T1||/||T2|| : 5.7995 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 | | 0.963076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.035738 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053937 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.041066 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.063975 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.034015 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.047263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4472 % Double Excitation Contribution : 4.5528 % ||T1||/||T2|| : 4.5787 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 | | 0.950025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107339 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195394 Printed all double excitations greater than 0.042674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9186 % Double Excitation Contribution : 2.0814 % ||T1||/||T2|| : 6.8589 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 | | 0.971383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.091352 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031645 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028854 ******************************************************************************* -------------------------- 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. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3227568451 8.7826605195 2 0.5868305739 15.9684722133 3 0.7357695629 20.0213082656 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.488195804301995 @@ 2 2 -112.224122075515396 @@ 2 3 -112.075183086558056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4903 % Double Excitation Contribution (+/-): 0.1240 % / 0.3857 % ||T1||/||T2|| : 13.9708 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 | | 0.970627 | | 2 1 | 2 5 | 22 | | -0.204604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020746 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.022305 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7051 % Double Excitation Contribution (+/-): 0.3904 % / 0.9045 % ||T1||/||T2|| : 8.7307 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 | | 0.964436 | | 2 1 | 2 4 | 17 | | -0.206911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036969 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035079 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5481 % Double Excitation Contribution (+/-): 0.1167 % / 0.3352 % ||T1||/||T2|| : 14.8415 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 | | 0.960008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.016243 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.017501 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024399 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013445 ******************************************************************************* -------------------------- 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. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4242278583 11.5438272451 2 0.6373514903 17.3432162805 3 0.7735430090 21.0491760195 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.386724791129083 @@ 3 2 -112.173601159101182 @@ 3 3 -112.037409640490878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1127 % Double Excitation Contribution : 2.8873 % ||T1||/||T2|| : 5.7995 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 | | 0.963076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.035738 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053937 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.041066 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.047263 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.063975 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.034015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4472 % Double Excitation Contribution : 4.5528 % ||T1||/||T2|| : 4.5787 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 | | 0.950025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089060 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195394 Printed all double excitations greater than 0.042674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9186 % Double Excitation Contribution : 2.0814 % ||T1||/||T2|| : 6.8589 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 | | 0.971383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.091352 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031645 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028854 ******************************************************************************* -------------------------- 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. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3227568451 8.7826605195 2 0.5868305739 15.9684722133 3 0.7357695629 20.0213082656 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.488195804301981 @@ 3 2 -112.224122075515382 @@ 3 3 -112.075183086558042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4903 % Double Excitation Contribution (+/-): 0.1240 % / 0.3857 % ||T1||/||T2|| : 13.9708 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 | | 0.970627 | | 3 1 | 2 5 | 22 | | -0.204604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020746 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.022305 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7051 % Double Excitation Contribution (+/-): 0.3904 % / 0.9045 % ||T1||/||T2|| : 8.7307 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 | | 0.964436 | | 3 1 | 2 4 | 17 | | -0.206911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043813 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036969 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5481 % Double Excitation Contribution (+/-): 0.1167 % / 0.3352 % ||T1||/||T2|| : 14.8415 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 | | 0.960008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.016243 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014435 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.017501 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.024399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013445 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5929343088 16.1345632886 2 0.6027250211 16.4009821224 3 0.9961249255 27.1059380686 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.218018340619551 @@ 4 2 -112.208227628331656 @@ 4 3 -111.814827723952888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7275 % Double Excitation Contribution : 2.2725 % ||T1||/||T2|| : 6.5578 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 | | 0.681613 | | 3 2 | 1 1 | 11 | | -0.681605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.040821 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.040821 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.040824 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.040824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2533 % Double Excitation Contribution : 2.7467 % ||T1||/||T2|| : 5.9504 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 | | 0.682547 | | 3 2 | 1 1 | 11 | | 0.682587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.041094 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.048272 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043445 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.043443 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2205 % Double Excitation Contribution : 3.7795 % ||T1||/||T2|| : 5.0456 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 | | 0.682312 | | 3 2 | 2 1 | 12 | | 0.682321 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.057110 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.055048 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.055048 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.057109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038882 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5607482955 15.2587373143 2 0.5907393103 16.0748343392 3 0.9814997944 26.7079680066 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.250204353927060 @@ 4 2 -112.220213339188319 @@ 4 3 -111.829452855072162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.1579 % / 0.4847 % ||T1||/||T2|| : 12.4345 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 | | 0.682446 | | 3 2 | 1 1 | 11 | | 0.682429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.018857 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.016450 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.016451 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.018857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1754 % Double Excitation Contribution (+/-): 0.1849 % / 0.6396 % ||T1||/||T2|| : 10.9671 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 | | 0.686474 | | 3 2 | 1 1 | 11 | | -0.686468 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.020084 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.022948 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.2262 % / 0.8221 % ||T1||/||T2|| : 9.7156 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 | | 0.687272 | | 3 2 | 2 1 | 12 | | 0.687311 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.026627 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.025579 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.025577 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.026625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 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 : -112.8109526494421431 Iter. 1: Coupled cluster CCSD energy : -112.8157962477683895 Iter. 2: Coupled cluster CCSD energy : -112.8210854759434056 Iter. 3: Coupled cluster CCSD energy : -112.8210922869391624 Iter. 4: Coupled cluster CCSD energy : -112.8211235230904066 Iter. 5: Coupled cluster CCSD energy : -112.8211342579269854 Iter. 6: Coupled cluster CCSD energy : -112.8211328825146182 Iter. 7: Coupled cluster CCSD energy : -112.8211330799913696 Iter. 8: Coupled cluster CCSD energy : -112.8211331078582020 Iter. 9: Coupled cluster CCSD energy : -112.8211330857540560 Iter. 10: Coupled cluster CCSD energy : -112.8211330782192334 CCSD energy converged to within 0.10D-07 is -112.821133078219 Final 2-norm of the CC vector function: 1.86536566D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8109526494 Total CCSD energy: -112.8211330782 +--------------------------------------------+ ! 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 0.5787438081 15.7484201214 2 0.5918281606 16.1044634631 3 0.7367806624 20.0488216830 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.242389270118267 @@ 1 2 -112.229304917667008 @@ 1 3 -112.084352415819907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9216 % Double Excitation Contribution : 5.0784 % ||T1||/||T2|| : 4.3233 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 | | 0.962326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.117111 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.066713 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.070526 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.066713 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.070526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8184 % Double Excitation Contribution : 4.1816 % ||T1||/||T2|| : 4.7869 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 | | -0.675897 | | 3 3 | 1 1 | 61 | | 0.675897 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.059861 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.059861 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.063306 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1226 % Double Excitation Contribution : 4.8774 % ||T1||/||T2|| : 4.4162 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 | | -0.355695 | | 1 1 | 2 5 | 46 | | -0.275086 | | 2 2 | 1 1 | 56 | | 0.595398 | | 3 3 | 1 1 | 61 | | 0.595398 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.054935 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.069623 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.054935 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059066 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.056820 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.059066 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.056820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044170 -------------------------- 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 0.5171232446 14.0716392937 2 0.5507416086 14.9864415118 3 0.5557310678 15.1222116043 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.304009833581915 @@ 1 2 -112.270391469626375 @@ 1 3 -112.265402010381592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2871 % Double Excitation Contribution (+/-): 0.2785 % / 0.4344 % ||T1||/||T2|| : 11.8012 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 | | 0.669796 | | 3 3 | 1 1 | 61 | | 0.669796 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.031838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7072 % Double Excitation Contribution (+/-): 0.1855 % / 1.1074 % ||T1||/||T2|| : 8.7378 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 | | 0.981099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043433 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.033891 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035721 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.033891 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035721 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.025053 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.025053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1635 % Double Excitation Contribution (+/-): 0.1393 % / 0.6972 % ||T1||/||T2|| : 10.8879 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 | | 0.680815 | | 3 3 | 1 1 | 61 | | -0.680815 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.041721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018292 ******************************************************************************* -------------------------- 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 0.4196212213 11.4184742768 2 0.6371121614 17.3367038090 3 0.7663912143 20.8545657877 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.401511856869647 @@ 2 2 -112.184020916809558 @@ 2 3 -112.054741863909186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0017 % Double Excitation Contribution : 4.9983 % ||T1||/||T2|| : 4.3597 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 | | 0.954426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070639 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053057 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102289 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060717 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.046034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.044714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7837 % Double Excitation Contribution : 6.2163 % ||T1||/||T2|| : 3.8842 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 | | 0.941487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121803 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087179 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193684 Printed all double excitations greater than 0.049865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1069 % Double Excitation Contribution : 4.8931 % ||T1||/||T2|| : 4.4087 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 | | 0.956922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160174 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.055980 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.048131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044241 ******************************************************************************* -------------------------- 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 0.3229169446 8.7870170474 2 0.5875108750 15.9869841467 3 0.7305792237 19.8800719517 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.498216133619977 @@ 2 2 -112.233622203235242 @@ 2 3 -112.090553854526888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2236 % Double Excitation Contribution (+/-): 0.1191 % / 0.6573 % ||T1||/||T2|| : 11.3050 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 | | 0.969461 | | 2 1 | 2 5 | 22 | | -0.203715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028617 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032842 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019453 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5778 % Double Excitation Contribution (+/-): 0.3077 % / 1.1144 % ||T1||/||T2|| : 8.3256 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 | | 0.961011 | | 2 1 | 2 4 | 17 | | -0.216906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036402 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030915 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9913 % Double Excitation Contribution (+/-): 0.1560 % / 0.8527 % ||T1||/||T2|| : 9.9063 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 | | 0.962681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027369 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.021297 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.049333 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023505 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.025719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020087 ******************************************************************************* -------------------------- 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 0.4196212213 11.4184742768 2 0.6371121614 17.3367038090 3 0.7663912143 20.8545657877 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.401511856869647 @@ 3 2 -112.184020916809558 @@ 3 3 -112.054741863909172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0017 % Double Excitation Contribution : 4.9983 % ||T1||/||T2|| : 4.3597 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 | | 0.954426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070639 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053057 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060717 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.102289 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.046034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.044714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7837 % Double Excitation Contribution : 6.2163 % ||T1||/||T2|| : 3.8842 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 | | 0.941487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087179 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121803 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.070383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193684 Printed all double excitations greater than 0.049865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1069 % Double Excitation Contribution : 4.8931 % ||T1||/||T2|| : 4.4087 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 | | 0.956922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160174 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.055980 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.048131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044241 ******************************************************************************* -------------------------- 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 0.3229169446 8.7870170474 2 0.5875108750 15.9869841467 3 0.7305792237 19.8800719517 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.498216133619977 @@ 3 2 -112.233622203235242 @@ 3 3 -112.090553854526874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2236 % Double Excitation Contribution (+/-): 0.1191 % / 0.6573 % ||T1||/||T2|| : 11.3050 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 | | 0.969461 | | 3 1 | 2 5 | 22 | | -0.203715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028617 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032842 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019453 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5778 % Double Excitation Contribution (+/-): 0.3077 % / 1.1144 % ||T1||/||T2|| : 8.3256 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 | | 0.961011 | | 3 1 | 2 4 | 17 | | -0.216906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046676 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036402 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9913 % Double Excitation Contribution (+/-): 0.1560 % / 0.8527 % ||T1||/||T2|| : 9.9063 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 | | 0.962681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027369 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023505 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.021297 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.049333 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.025719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020087 ******************************************************************************* -------------------------- 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 0.5884058527 16.0113377298 2 0.5918280223 16.1044597014 3 0.9440867963 25.6899085410 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.232727225498181 @@ 4 2 -112.229305055906380 @@ 4 3 -111.877046281942640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7268 % Double Excitation Contribution : 3.2732 % ||T1||/||T2|| : 5.4361 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 | | 0.677003 | | 3 2 | 1 1 | 11 | | -0.677003 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.050563 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.050563 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.050563 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.050563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2307 % Double Excitation Contribution : 5.7693 % ||T1||/||T2|| : 4.0414 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 | | 0.670274 | | 3 2 | 1 1 | 11 | | 0.670274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.125559 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063590 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.055136 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.055136 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4664 % Double Excitation Contribution : 96.5336 % ||T1||/||T2|| : 0.1895 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 | | 0.077432 | | 3 2 | 1 1 | 11 | | 0.077432 | | 4 1 | 1 4 | 7 | | -0.038639 | | 4 1 | 1 5 | 9 | | 0.144156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.264987 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.264987 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.824226 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.218772 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.218772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.037237 Printed all double excitations greater than 0.196503 ******************************************************************************* -------------------------- 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 0.5557307886 15.1222040054 2 0.5794199526 15.7668189498 3 0.9086738554 24.7262734011 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.265402289638104 @@ 4 2 -112.241713125593066 @@ 4 3 -111.912459222808408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1635 % Double Excitation Contribution (+/-): 0.1393 % / 0.6972 % ||T1||/||T2|| : 10.8880 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 | | 0.680813 | | 3 2 | 1 1 | 11 | | 0.680813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.023982 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.023982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.1639 % / 1.4346 % ||T1||/||T2|| : 7.8461 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 | | 0.682455 | | 3 2 | 1 1 | 11 | | -0.682455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.065909 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030578 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3219 % Double Excitation Contribution (+/-): 6.3582 % / 89.3199 % ||T1||/||T2|| : 0.2125 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 | | 0.138461 | | 2 3 | 2 1 | 17 | | -0.043213 | | 3 2 | 1 1 | 11 | | -0.138461 | | 3 2 | 2 1 | 12 | | 0.043213 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.301052 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.223896 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.301049 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.757247 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.202563 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.202563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.041578 Printed all double excitations greater than 0.195630 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 : -112.8211330782192334 Iter. 1: Coupled cluster CC3 energy : -112.8277138549018730 Iter. 2: Coupled cluster CC3 energy : -112.8276569566325094 Iter. 3: Coupled cluster CC3 energy : -112.8278629620453444 Iter. 4: Coupled cluster CC3 energy : -112.8278894560490926 Iter. 5: Coupled cluster CC3 energy : -112.8278868587061936 Iter. 6: Coupled cluster CC3 energy : -112.8278872412165299 Iter. 7: Coupled cluster CC3 energy : -112.8278872238240780 Iter. 8: Coupled cluster CC3 energy : -112.8278872236472097 CC3 energy converged to within 0.10D-07 is -112.827887223647 Final 2-norm of the CC vector function: 5.12461464D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8211330782 Total CC3 energy: -112.8278872236 +--------------------------------------------+ ! 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= 0.736781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5756804723 15.6650625137 2 0.5894416404 16.0395229465 3 0.7333041536 19.9542210659 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.252206751356624 @@ 1 2 -112.238445583240676 @@ 1 3 -112.094583070063663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1172 % Double Excitation Contribution : 5.8828 % ||T1||/||T2|| : 3.9998 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 | | 0.958694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123660 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.074041 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076006 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074041 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194028 Printed all double excitations greater than 0.048509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9326 % Double Excitation Contribution : 5.0674 % ||T1||/||T2|| : 4.3283 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 | | -0.672893 | | 3 3 | 1 1 | 61 | | 0.672893 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.065281 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065281 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.078634 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6466 % Double Excitation Contribution : 6.3534 % ||T1||/||T2|| : 3.8392 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 | | -0.326215 | | 1 1 | 2 5 | 46 | | -0.269291 | | 2 2 | 1 1 | 56 | | 0.598952 | | 3 3 | 1 1 | 61 | | 0.598952 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.062856 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.081997 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.062856 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079661 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.065547 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079661 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.065547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193542 Printed all double excitations greater than 0.050412 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= 0.733304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575686 15.665215 2 0.589445 16.039618 3 0.733301 19.954139 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.094586086580989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1172 % Double Excitation Contribution : 5.8828 % ||T1||/||T2|| : 3.9998 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 | | 0.958693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123660 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.074041 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076006 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074041 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194028 Printed all double excitations greater than 0.048509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9326 % Double Excitation Contribution : 5.0674 % ||T1||/||T2|| : 4.3283 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 | | -0.672893 | | 3 3 | 1 1 | 61 | | 0.672893 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.065281 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065281 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.078634 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6466 % Double Excitation Contribution : 6.3534 % ||T1||/||T2|| : 3.8392 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 | | -0.326215 | | 1 1 | 2 5 | 46 | | -0.269291 | | 2 2 | 1 1 | 56 | | 0.598952 | | 3 3 | 1 1 | 61 | | 0.598952 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.062856 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.081997 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.062856 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079661 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.065547 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079661 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.065547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193542 Printed all double excitations greater than 0.050412 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= 0.589445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575957 15.672586 2 0.589698 16.046498 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= 0.589698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575957 15.672576 2 0.589698 16.046492 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.238189488223057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1542 % Double Excitation Contribution : 5.8458 % ||T1||/||T2|| : 4.0133 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 | | 0.958861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123331 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073735 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.075774 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073735 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.075774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9875 % Double Excitation Contribution : 5.0125 % ||T1||/||T2|| : 4.3532 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 | | -0.673087 | | 3 3 | 1 1 | 61 | | 0.673087 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.064968 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.064968 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.077662 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.077662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044777 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575981 15.673249 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.251905907533981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1567 % Double Excitation Contribution : 5.8433 % ||T1||/||T2|| : 4.0142 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 | | 0.958871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123301 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073718 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.075757 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073718 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.075757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048346 -------------------------- 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= 0.555731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5182836201 14.1032147160 2 0.5478078090 14.9066087631 3 0.5560810906 15.1317362077 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.309603603557846 @@ 1 2 -112.280079414679037 @@ 1 3 -112.271806133067344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2016 % Double Excitation Contribution (+/-): 0.3274 % / 0.4711 % ||T1||/||T2|| : 11.1465 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 | | 0.670423 | | 3 3 | 1 1 | 61 | | 0.670423 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.2073 % / 1.2785 % ||T1||/||T2|| : 8.1427 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 | | 0.980021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0561 % Double Excitation Contribution (+/-): 0.1527 % / 0.7912 % ||T1||/||T2|| : 10.2442 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 | | 0.680645 | | 3 3 | 1 1 | 61 | | -0.680645 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019431 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= 0.556081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518284 14.103219 2 0.547807 14.906600 3 0.556081 15.131739 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.271806045139698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2016 % Double Excitation Contribution (+/-): 0.3274 % / 0.4711 % ||T1||/||T2|| : 11.1465 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 | | 0.670423 | | 3 3 | 1 1 | 61 | | 0.670423 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.2073 % / 1.2785 % ||T1||/||T2|| : 8.1427 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 | | 0.980021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0561 % Double Excitation Contribution (+/-): 0.1527 % / 0.7912 % ||T1||/||T2|| : 10.2442 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 | | 0.680645 | | 3 3 | 1 1 | 61 | | -0.680645 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019431 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= 0.547807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518280 14.103114 2 0.547815 14.906810 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.280072023257276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2016 % Double Excitation Contribution (+/-): 0.3274 % / 0.4711 % ||T1||/||T2|| : 11.1465 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 | | 0.670423 | | 3 3 | 1 1 | 61 | | 0.670423 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.2073 % / 1.2785 % ||T1||/||T2|| : 8.1427 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 | | 0.980025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024379 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518289 14.103349 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.309598676887191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2025 % Double Excitation Contribution (+/-): 0.3268 % / 0.4707 % ||T1||/||T2|| : 11.1532 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 | | 0.670425 | | 3 3 | 1 1 | 61 | | 0.670425 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017860 ******************************************************************************* -------------------------- 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= 0.766391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4169392756 11.3454948196 2 0.6364286195 17.3181036874 3 0.7632314203 20.7685834194 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.410947948081926 @@ 2 2 -112.191458604146661 @@ 2 3 -112.064655803328279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2059 % Double Excitation Contribution : 5.7941 % ||T1||/||T2|| : 4.0322 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 | | 0.951335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.114064 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068356 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7095 % Double Excitation Contribution : 8.2905 % ||T1||/||T2|| : 3.3260 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 | | 0.931067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147825 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109195 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2624 % Double Excitation Contribution : 5.7376 % ||T1||/||T2|| : 4.0532 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 | | 0.955483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047907 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= 0.763231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416945 11.345652 2 0.636427 17.318050 3 0.763236 20.768719 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.064650818812481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2059 % Double Excitation Contribution : 5.7941 % ||T1||/||T2|| : 4.0322 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 | | 0.951334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.114063 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068355 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7095 % Double Excitation Contribution : 8.2905 % ||T1||/||T2|| : 3.3260 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 | | 0.931065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147824 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109194 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2624 % Double Excitation Contribution : 5.7376 % ||T1||/||T2|| : 4.0533 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 | | 0.955484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047907 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= 0.636427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417186 11.352220 2 0.636450 17.318684 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.191437268930912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2354 % Double Excitation Contribution : 5.7646 % ||T1||/||T2|| : 4.0432 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 | | 0.951439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050717 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073946 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054752 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.113681 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068110 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8147 % Double Excitation Contribution : 8.1853 % ||T1||/||T2|| : 3.3492 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 | | 0.931580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.146496 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107990 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057220 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417559 11.362346 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417558 11.362331 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.410329217259516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2806 % Double Excitation Contribution : 5.7194 % ||T1||/||T2|| : 4.0601 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 | | 0.951614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050191 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073764 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054681 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.113094 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.067742 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.051826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047831 ******************************************************************************* -------------------------- 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= 0.730579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3208787062 8.7315537590 2 0.5886218295 16.0172147555 3 0.7275889501 19.7987024674 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.507008517453798 @@ 2 2 -112.239265394197133 @@ 2 3 -112.100298273571255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1145 % Double Excitation Contribution (+/-): 0.1337 % / 0.7517 % ||T1||/||T2|| : 10.5799 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 | | 0.969458 | | 2 1 | 2 5 | 22 | | -0.201747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037194 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021565 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.4050 % / 1.4466 % ||T1||/||T2|| : 7.2806 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 | | 0.958363 | | 2 1 | 2 4 | 17 | | -0.217303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044292 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039052 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.1855 % / 0.9948 % ||T1||/||T2|| : 9.1501 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 | | 0.963165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021863 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022832 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.054619 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025468 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 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= 0.727589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320883 8.731665 2 0.588612 16.016946 3 0.727592 19.798792 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.100294974676586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1145 % Double Excitation Contribution (+/-): 0.1337 % / 0.7517 % ||T1||/||T2|| : 10.5799 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 | | 0.969458 | | 2 1 | 2 5 | 22 | | -0.201749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037194 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021565 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.4050 % / 1.4466 % ||T1||/||T2|| : 7.2806 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 | | 0.958363 | | 2 1 | 2 4 | 17 | | -0.217303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044292 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039052 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.1855 % / 0.9948 % ||T1||/||T2|| : 9.1501 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 | | 0.963165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021863 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022832 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.054619 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025468 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 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= 0.588612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321125 8.738250 2 0.588559 16.015515 Converged root to diff. 0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.239327865354923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.1333 % / 0.7483 % ||T1||/||T2|| : 10.6035 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 | | 0.969458 | | 2 1 | 2 5 | 22 | | -0.201814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029916 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037056 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021495 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1728 % Double Excitation Contribution (+/-): 0.3991 % / 1.4280 % ||T1||/||T2|| : 7.3300 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 | | 0.958511 | | 2 1 | 2 4 | 17 | | -0.217242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043820 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.038547 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027035 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321532 8.749325 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321531 8.749314 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 -112.506355839306750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1325 % / 0.7424 % ||T1||/||T2|| : 10.6443 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 | | 0.969457 | | 2 1 | 2 5 | 22 | | -0.201937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029824 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.036821 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021376 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.024985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018707 ******************************************************************************* -------------------------- 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= 0.766391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4169392756 11.3454948196 2 0.6364286195 17.3181036874 3 0.7632314203 20.7685834194 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.410947948081912 @@ 3 2 -112.191458604146646 @@ 3 3 -112.064655803328279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2059 % Double Excitation Contribution : 5.7941 % ||T1||/||T2|| : 4.0322 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 | | 0.951335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068356 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.114064 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7095 % Double Excitation Contribution : 8.2905 % ||T1||/||T2|| : 3.3260 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 | | 0.931067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109195 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147825 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2624 % Double Excitation Contribution : 5.7376 % ||T1||/||T2|| : 4.0532 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 | | 0.955483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047907 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= 0.763231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416945 11.345652 2 0.636427 17.318050 3 0.763236 20.768719 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.064650818812481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2059 % Double Excitation Contribution : 5.7941 % ||T1||/||T2|| : 4.0322 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 | | 0.951334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068355 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.114063 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7095 % Double Excitation Contribution : 8.2905 % ||T1||/||T2|| : 3.3260 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 | | 0.931065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109194 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147824 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2624 % Double Excitation Contribution : 5.7376 % ||T1||/||T2|| : 4.0533 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 | | 0.955484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047907 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= 0.636427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417186 11.352220 2 0.636450 17.318684 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.191437268930912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2354 % Double Excitation Contribution : 5.7646 % ||T1||/||T2|| : 4.0432 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 | | 0.951439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050717 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073946 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054752 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068110 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.113681 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8147 % Double Excitation Contribution : 8.1853 % ||T1||/||T2|| : 3.3492 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 | | 0.931580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107990 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.146496 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.083887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057220 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417559 11.362346 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417558 11.362331 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.410329217259516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2806 % Double Excitation Contribution : 5.7194 % ||T1||/||T2|| : 4.0601 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 | | 0.951614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050191 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073764 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054681 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067742 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.113094 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.051826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047831 ******************************************************************************* -------------------------- 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= 0.730579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3208787062 8.7315537590 2 0.5886218295 16.0172147555 3 0.7275889501 19.7987024674 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.507008517453798 @@ 3 2 -112.239265394197133 @@ 3 3 -112.100298273571255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1145 % Double Excitation Contribution (+/-): 0.1337 % / 0.7517 % ||T1||/||T2|| : 10.5799 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 | | 0.969458 | | 3 1 | 2 5 | 22 | | -0.201747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037194 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021565 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.4050 % / 1.4466 % ||T1||/||T2|| : 7.2806 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 | | 0.958363 | | 3 1 | 2 4 | 17 | | -0.217303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057627 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044292 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.1855 % / 0.9948 % ||T1||/||T2|| : 9.1501 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 | | 0.963165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021863 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025468 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022832 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.054619 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 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= 0.727589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320883 8.731665 2 0.588612 16.016946 3 0.727592 19.798792 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.100294974676586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1145 % Double Excitation Contribution (+/-): 0.1337 % / 0.7517 % ||T1||/||T2|| : 10.5799 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 | | 0.969458 | | 3 1 | 2 5 | 22 | | -0.201749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037194 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021565 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.4050 % / 1.4466 % ||T1||/||T2|| : 7.2806 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 | | 0.958363 | | 3 1 | 2 4 | 17 | | -0.217303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057627 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044292 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.1855 % / 0.9948 % ||T1||/||T2|| : 9.1501 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 | | 0.963165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021863 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025468 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022832 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.054619 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 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= 0.588612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321125 8.738250 2 0.588559 16.015515 Converged root to diff. 0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.239327865354923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.1333 % / 0.7483 % ||T1||/||T2|| : 10.6035 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 | | 0.969458 | | 3 1 | 2 5 | 22 | | -0.201814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029916 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037056 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021495 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1728 % Double Excitation Contribution (+/-): 0.3991 % / 1.4280 % ||T1||/||T2|| : 7.3300 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 | | 0.958511 | | 3 1 | 2 4 | 17 | | -0.217242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057016 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043820 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.038547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027035 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321532 8.749325 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321531 8.749314 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 -112.506355839306750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1325 % / 0.7424 % ||T1||/||T2|| : 10.6443 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 | | 0.969457 | | 3 1 | 2 5 | 22 | | -0.201937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029824 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036821 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021376 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.024985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018707 ******************************************************************************* -------------------------- 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= 0.944087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5874166190 15.9844193104 2 0.5890247409 16.0281785349 3 0.8622824022 23.4638977451 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.240470604667649 @@ 4 2 -112.238862482708555 @@ 4 3 -111.965604821399424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2043 % Double Excitation Contribution : 3.7957 % ||T1||/||T2|| : 5.0344 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 | | 0.675282 | | 3 2 | 1 1 | 11 | | -0.675282 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057579 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057579 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057579 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6725 % Double Excitation Contribution : 7.3275 % ||T1||/||T2|| : 3.5563 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 | | 0.664839 | | 3 2 | 1 1 | 11 | | 0.664839 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.158681 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.070139 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059888 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059888 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.070139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.192533 Printed all double excitations greater than 0.054139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6194 % Double Excitation Contribution : 96.3806 % ||T1||/||T2|| : 0.1938 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 | | 0.101863 | | 3 2 | 1 1 | 11 | | 0.101863 | | 4 1 | 1 5 | 9 | | 0.114495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.285060 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.285060 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.822573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.038050 Printed all double excitations greater than 0.196347 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.862282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587488 15.986369 2 0.589199 16.032908 3 0.864507 23.524419 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587487 15.986325 2 0.589194 16.032793 3 0.864448 23.522826 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.963439234894295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2207 % Double Excitation Contribution : 3.7793 % ||T1||/||T2|| : 5.0458 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 | | 0.675342 | | 3 2 | 1 1 | 11 | | -0.675342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057351 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057351 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057351 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7337 % Double Excitation Contribution : 7.2663 % ||T1||/||T2|| : 3.5724 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 | | 0.665055 | | 3 2 | 1 1 | 11 | | 0.665055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.157381 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069899 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059745 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059745 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.069899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5790 % Double Excitation Contribution : 96.4210 % ||T1||/||T2|| : 0.1927 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 | | 0.100588 | | 3 2 | 1 1 | 11 | | 0.100588 | | 4 1 | 1 5 | 9 | | 0.115093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.285503 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.285503 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.821993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.037837 Printed all double excitations greater than 0.196388 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= 0.589194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587713 15.992474 2 0.589697 16.046485 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= 0.589697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587712 15.992465 2 0.589697 16.046464 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.238190492103541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2698 % Double Excitation Contribution : 3.7302 % ||T1||/||T2|| : 5.0802 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 | | 0.675514 | | 3 2 | 1 1 | 11 | | -0.675514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.056669 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056669 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.056669 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9108 % Double Excitation Contribution : 7.0892 % ||T1||/||T2|| : 3.6202 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 | | 0.665689 | | 3 2 | 1 1 | 11 | | 0.665689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.153604 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069208 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059315 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059315 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.069208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053251 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587714 15.992499 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.240173666188994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2698 % Double Excitation Contribution : 3.7302 % ||T1||/||T2|| : 5.0802 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 | | 0.675514 | | 3 2 | 1 1 | 11 | | -0.675514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.056669 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056669 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.056669 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038628 ******************************************************************************* -------------------------- 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= 0.908674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5559246519 15.1274792940 2 0.5764721157 15.6866042279 3 0.8245180925 22.4362786033 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.271962571771866 @@ 4 2 -112.251415107902545 @@ 4 3 -112.003369131138484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.1544 % / 0.8045 % ||T1||/||T2|| : 10.1629 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 | | 0.680604 | | 3 2 | 1 1 | 11 | | 0.680604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027342 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.020323 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.020323 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9078 % Double Excitation Contribution (+/-): 0.1868 % / 1.9055 % ||T1||/||T2|| : 6.8408 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 | | 0.680916 | | 3 2 | 1 1 | 11 | | -0.680916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.085504 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034242 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5813 % Double Excitation Contribution (+/-): 7.1001 % / 85.3187 % ||T1||/||T2|| : 0.2864 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 | | 0.185555 | | 3 2 | 1 1 | 11 | | -0.185555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.319518 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.238618 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.319517 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.729820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.055068 Printed all double excitations greater than 0.192269 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= 0.824518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555962 15.128492 2 0.576656 15.691597 3 0.826781 22.497853 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= 0.826781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555963 15.128512 2 0.576654 15.691546 3 0.826722 22.496247 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.001165345943804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0450 % Double Excitation Contribution (+/-): 0.1540 % / 0.8010 % ||T1||/||T2|| : 10.1839 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 | | 0.680618 | | 3 2 | 1 1 | 11 | | 0.680618 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027226 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.020222 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.020222 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9280 % Double Excitation Contribution (+/-): 0.1861 % / 1.8859 % ||T1||/||T2|| : 6.8748 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 | | 0.680980 | | 3 2 | 1 1 | 11 | | -0.680980 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.084720 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034097 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3916 % Double Excitation Contribution (+/-): 7.1080 % / 85.5004 % ||T1||/||T2|| : 0.2825 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 | | 0.183210 | | 3 2 | 1 1 | 11 | | -0.183210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.319873 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.238719 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.319873 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.730133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.054375 Printed all double excitations greater than 0.192467 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= 0.576654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556069 15.131408 2 0.577122 15.704280 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= 0.577122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556069 15.131411 2 0.577122 15.704277 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 -112.250765647734696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0552 % Double Excitation Contribution (+/-): 0.1528 % / 0.7920 % ||T1||/||T2|| : 10.2394 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 | | 0.680650 | | 3 2 | 1 1 | 11 | | 0.680650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026931 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019970 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019970 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9799 % Double Excitation Contribution (+/-): 0.1843 % / 1.8358 % ||T1||/||T2|| : 6.9644 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 | | 0.681150 | | 3 2 | 1 1 | 11 | | -0.681150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.082672 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033741 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028426 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556081 15.131736 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.271806156051582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.1527 % / 0.7913 % ||T1||/||T2|| : 10.2433 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 | | 0.680652 | | 3 2 | 1 1 | 11 | | 0.680652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026913 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019955 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019955 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5478722297 Total MP2 energy: -112.8087670332 Total CC2 energy: -112.8109526494 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5830887 | 15.86665 | 127973.167 | 96.98 | | ^1A1 | 2 | 0.6027250 | 16.40098 | 132282.845 | 97.87 | | ^1A1 | 3 | 0.7380281 | 20.08277 | 161978.446 | 96.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5232929 | 14.23953 | 114849.523 | 99.43 | | ^3A1 | 2 | 0.5543245 | 15.08394 | 121660.155 | 99.18 | | ^3A1 | 3 | 0.5607482 | 15.25873 | 123069.995 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4242279 | 11.54383 | 93107.252 | 97.11 | | ^1B1 | 2 | 0.6373515 | 17.34322 | 139882.482 | 95.45 | | ^1B1 | 3 | 0.7735430 | 21.04918 | 169773.065 | 97.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3227568 | 8.78266 | 70836.939 | 99.49 | | ^3B1 | 2 | 0.5868306 | 15.96847 | 128794.423 | 98.71 | | ^3B1 | 3 | 0.7357696 | 20.02131 | 161482.752 | 99.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4242279 | 11.54383 | 93107.252 | 97.11 | | ^1B2 | 2 | 0.6373515 | 17.34322 | 139882.482 | 95.45 | | ^1B2 | 3 | 0.7735430 | 21.04918 | 169773.065 | 97.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3227568 | 8.78266 | 70836.939 | 99.49 | | ^3B2 | 2 | 0.5868306 | 15.96847 | 128794.423 | 98.71 | | ^3B2 | 3 | 0.7357696 | 20.02131 | 161482.752 | 99.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5929343 | 16.13456 | 130134.038 | 97.73 | | ^1A2 | 2 | 0.6027250 | 16.40098 | 132282.851 | 97.25 | | ^1A2 | 3 | 0.9961249 | 27.10594 | 218624.149 | 96.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5607483 | 15.25874 | 123070.024 | 99.36 | | ^3A2 | 2 | 0.5907393 | 16.07483 | 129652.291 | 99.18 | | ^3A2 | 3 | 0.9814998 | 26.70797 | 215414.304 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2278639898 2 ^1A1 -112.2082276542 3 ^1A1 -112.0729245371 1 ^3A1 -112.2876597137 2 ^3A1 -112.2566281910 3 ^3A1 -112.2502044886 1 ^1B1 -112.3867247911 2 ^1B1 -112.1736011591 3 ^1B1 -112.0374096405 1 ^3B1 -112.4881958043 2 ^3B1 -112.2241220755 3 ^3B1 -112.0751830866 1 ^1B2 -112.3867247911 2 ^1B2 -112.1736011591 3 ^1B2 -112.0374096405 1 ^3B2 -112.4881958043 2 ^3B2 -112.2241220755 3 ^3B2 -112.0751830866 1 ^1A2 -112.2180183406 2 ^1A2 -112.2082276283 3 ^1A2 -111.8148277240 1 ^3A2 -112.2502043539 2 ^3A2 -112.2202133392 3 ^3A2 -111.8294528551 Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8109526494 Total CCSD energy: -112.8211330782 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5787438 | 15.74842 | 127019.583 | 94.92 | | ^1A1 | 2 | 0.5918282 | 16.10446 | 129891.266 | 95.82 | | ^1A1 | 3 | 0.7367807 | 20.04882 | 161704.663 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5171232 | 14.07164 | 113495.432 | 99.29 | | ^3A1 | 2 | 0.5507416 | 14.98644 | 120873.810 | 98.71 | | ^3A1 | 3 | 0.5557311 | 15.12221 | 121968.870 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4196212 | 11.41847 | 92096.212 | 95.00 | | ^1B1 | 2 | 0.6371122 | 17.33670 | 139829.955 | 93.78 | | ^1B1 | 3 | 0.7663912 | 20.85457 | 168203.428 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3229169 | 8.78702 | 70872.077 | 99.22 | | ^3B1 | 2 | 0.5875109 | 15.98698 | 128943.732 | 98.58 | | ^3B1 | 3 | 0.7305792 | 19.88007 | 160343.604 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4196212 | 11.41847 | 92096.212 | 95.00 | | ^1B2 | 2 | 0.6371122 | 17.33670 | 139829.955 | 93.78 | | ^1B2 | 3 | 0.7663912 | 20.85457 | 168203.428 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3229169 | 8.78702 | 70872.077 | 99.22 | | ^3B2 | 2 | 0.5875109 | 15.98698 | 128943.732 | 98.58 | | ^3B2 | 3 | 0.7305792 | 19.88007 | 160343.604 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5884059 | 16.01134 | 129140.156 | 96.73 | | ^1A2 | 2 | 0.5918280 | 16.10446 | 129891.236 | 94.23 | | ^1A2 | 3 | 0.9440868 | 25.68991 | 207203.100 | 3.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5557308 | 15.12220 | 121968.809 | 99.16 | | ^3A2 | 2 | 0.5794200 | 15.76682 | 127167.979 | 98.40 | | ^3A2 | 3 | 0.9086739 | 24.72627 | 199430.858 | 4.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2423892701 2 ^1A1 -112.2293049177 3 ^1A1 -112.0843524158 1 ^3A1 -112.3040098336 2 ^3A1 -112.2703914696 3 ^3A1 -112.2654020104 1 ^1B1 -112.4015118569 2 ^1B1 -112.1840209168 3 ^1B1 -112.0547418639 1 ^3B1 -112.4982161336 2 ^3B1 -112.2336222032 3 ^3B1 -112.0905538545 1 ^1B2 -112.4015118569 2 ^1B2 -112.1840209168 3 ^1B2 -112.0547418639 1 ^3B2 -112.4982161336 2 ^3B2 -112.2336222032 3 ^3B2 -112.0905538545 1 ^1A2 -112.2327272255 2 ^1A2 -112.2293050559 3 ^1A2 -111.8770462819 1 ^3A2 -112.2654022896 2 ^3A2 -112.2417131256 3 ^3A2 -111.9124592228 Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8211330782 Total CC3 energy: -112.8278872236 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5759813 | 15.67325 | 126413.286 | 94.16 | | ^1A1 | 2 | 0.5896977 | 16.04649 | 129423.692 | 94.99 | | ^1A1 | 3 | 0.7333011 | 19.95414 | 160940.995 | 93.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5182885 | 14.10335 | 113751.187 | 99.20 | | ^3A1 | 2 | 0.5478152 | 14.90681 | 120231.538 | 98.51 | | ^3A1 | 3 | 0.5560812 | 15.13174 | 122045.711 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4175580 | 11.36233 | 91643.389 | 94.28 | | ^1B1 | 2 | 0.6364500 | 17.31868 | 139684.618 | 91.81 | | ^1B1 | 3 | 0.7632364 | 20.76872 | 167511.027 | 94.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3215314 | 8.74931 | 70567.981 | 99.13 | | ^3B1 | 2 | 0.5885594 | 16.01551 | 129173.847 | 98.17 | | ^3B1 | 3 | 0.7275922 | 19.79879 | 159688.039 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4175580 | 11.36233 | 91643.389 | 94.28 | | ^1B2 | 2 | 0.6364500 | 17.31868 | 139684.618 | 91.81 | | ^1B2 | 3 | 0.7632364 | 20.76872 | 167511.027 | 94.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3215314 | 8.74931 | 70567.981 | 99.13 | | ^3B2 | 2 | 0.5885594 | 16.01551 | 129173.847 | 98.17 | | ^3B2 | 3 | 0.7275922 | 19.79879 | 159688.039 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5877136 | 15.99250 | 128988.215 | 96.27 | | ^1A2 | 2 | 0.5896967 | 16.04646 | 129423.472 | 92.91 | | ^1A2 | 3 | 0.8644480 | 23.52283 | 189724.402 | 3.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5560811 | 15.13174 | 122045.686 | 99.06 | | ^3A2 | 2 | 0.5771216 | 15.70428 | 126663.544 | 97.98 | | ^3A2 | 3 | 0.8267219 | 22.49625 | 181444.478 | 7.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2519059075 2 ^1A1 -112.2381894882 3 ^1A1 -112.0945860866 1 ^3A1 -112.3095986769 2 ^3A1 -112.2800720233 3 ^3A1 -112.2718060451 1 ^1B1 -112.4103292173 2 ^1B1 -112.1914372689 3 ^1B1 -112.0646508188 1 ^3B1 -112.5063558393 2 ^3B1 -112.2393278654 3 ^3B1 -112.1002949747 1 ^1B2 -112.4103292173 2 ^1B2 -112.1914372689 3 ^1B2 -112.0646508188 1 ^3B2 -112.5063558393 2 ^3B2 -112.2393278654 3 ^3B2 -112.1002949747 1 ^1A2 -112.2401736662 2 ^1A2 -112.2381904921 3 ^1A2 -111.9634392349 1 ^3A2 -112.2718061561 2 ^3A2 -112.2507656477 3 ^3A2 -112.0011653459 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1160.693 152.810 Date and time (Linux) : Wed Oct 9 14:39:24 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 minutes 21 seconds Total wall time used in DALTON: 2 minutes 33 seconds Date and time (Linux) : Wed Oct 9 14:39:24 2019 Host name : nazare064.cluster