************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:39:58 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.90016348 Isotope 1 6 : 0.00000000 0.00000000 -1.19983652 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1998365239 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.466909 0.000000 1.000000 0.000000 IC 8.466909 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 59688.73 MHz ( 1.991002 cm-1) @ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.686325 -11.350468 -1.586215 -0.796010 -0.452965 -0.132918 Huckel EWMO eigenvalues for symmetry : 2 -0.720581 -0.302519 Huckel EWMO eigenvalues for symmetry : 3 -0.720581 -0.302519 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:58 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.469491995 2.19D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.007196 @ MULPOP C 0.20; O -0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.739013838 4.09D-01 -2.70D-01 5 1 1 0 Virial theorem: -V/T = 1.998305 @ MULPOP C 0.03; O -0.03; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.749652961 9.71D-02 -1.06D-02 5 1 1 0 Virial theorem: -V/T = 2.001120 @ MULPOP C 0.08; O -0.08; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.750501362 2.25D-02 -8.48D-04 5 1 1 0 Virial theorem: -V/T = 2.001387 @ MULPOP C 0.07; O -0.07; ----------------------------------------------------------------------------- @ 5 -112.750527714 1.57D-02 -2.64D-05 5 1 1 0 Virial theorem: -V/T = 2.001099 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 6 -112.750538298 1.76D-03 -1.06D-05 5 1 1 0 Virial theorem: -V/T = 2.001223 @ MULPOP C 0.07; O -0.07; ----------------------------------------------------------------------------- @ 7 -112.750538536 3.44D-04 -2.37D-07 5 1 1 0 Virial theorem: -V/T = 2.001228 @ MULPOP C 0.07; O -0.07; ----------------------------------------------------------------------------- @ 8 -112.750538546 4.55D-05 -1.07D-08 5 1 1 0 Virial theorem: -V/T = 2.001229 @ MULPOP C 0.07; O -0.07; ----------------------------------------------------------------------------- @ 9 -112.750538546 3.97D-06 -2.18D-10 5 1 1 0 Virial theorem: -V/T = 2.001229 @ MULPOP C 0.07; O -0.07; ----------------------------------------------------------------------------- @ 10 -112.750538546 4.63D-07 -1.88D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.750538546412 4.63D-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 -20.67086233 -11.36049508 -1.53484172 -0.80394314 -0.54691359 0.38083820 0.65240538 1.01659456 1.07493398 1.34445532 1.83551810 2.30953638 2.68856279 2.93958674 3.89608870 6.04890154 2 B1 -0.64199078 0.16149983 0.67269087 1.22118804 1.57260834 3.44316586 3 B2 -0.64199078 0.16149983 0.67269087 1.22118804 1.57260834 3.44316586 4 A2 1.34445532 2.93958674 E(LUMO) : 0.16149983 au (symmetry 3) - E(HOMO) : -0.54691359 au (symmetry 1) ------------------------------------------ gap : 0.70841342 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: -112.750538546412 @ Nuclear repulsion: 22.857142857143 @ Electronic energy: -135.607681403555 @ Final gradient norm: 0.000000463277 Date and time (Linux) : Wed Oct 9 14:39:58 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0007 -0.0164 0.0079 -0.0072 -0.0711 0.5232 2 C :s -0.0001 0.0063 0.4400 0.5833 0.5942 -0.1767 2.2632 3 C :s 0.0012 0.0011 -0.1767 -0.2064 0.2425 1.8552 -3.2054 4 C :pz -0.0005 0.0052 0.3247 0.1977 -0.6757 0.1158 -0.7315 5 C :pz 0.0008 -0.0017 -0.1369 -0.1304 0.1507 1.7055 0.7445 6 C :dxx 0.0001 -0.0014 -0.0120 -0.0046 0.0080 -0.0287 0.1626 7 C :dyy 0.0001 -0.0014 -0.0120 -0.0046 0.0080 -0.0287 0.1626 8 C :dzz -0.0004 -0.0000 0.0264 0.0103 -0.0213 0.0154 0.1782 9 O :s 1.0007 -0.0004 -0.0096 -0.0025 -0.0004 0.0715 -0.0108 10 O :s 0.0048 0.0014 0.8182 -0.4736 -0.0714 -0.1603 0.0263 11 O :s -0.0024 -0.0046 -0.1458 -0.1326 0.0354 -1.9040 0.1850 12 O :pz -0.0025 -0.0009 -0.2414 -0.7347 0.3555 0.0797 0.1638 13 O :pz 0.0018 0.0023 0.0889 0.0785 -0.0239 0.5358 -0.1711 14 O :dxx -0.0008 0.0001 -0.0030 -0.0043 0.0031 0.0297 -0.0038 15 O :dyy -0.0008 0.0001 -0.0030 -0.0043 0.0031 0.0297 -0.0038 16 O :dzz -0.0004 0.0003 0.0157 0.0168 -0.0102 -0.0007 -0.0069 Orbital 8 9 10 11 12 13 14 1 C :s -0.5092 0.0531 -0.0000 -0.2065 0.0332 -0.0307 0.0000 2 C :s -2.0534 0.5282 -0.0000 -0.8530 -0.8259 -1.8819 0.0000 3 C :s 1.0870 -1.0445 0.0000 -1.7111 0.0167 0.0180 0.0000 4 C :pz -1.2077 0.7821 -0.0000 -0.7100 -0.5509 0.9644 -0.0000 5 C :pz 0.6619 -1.0078 0.0000 -1.1160 0.1379 -0.0686 0.0000 6 C :dxx -0.0468 0.1796 0.4907 0.1706 0.5535 0.6024 0.1217 7 C :dyy -0.0468 0.1796 -0.4907 0.1706 0.5535 0.6024 -0.1217 8 C :dzz -0.0963 -0.3364 0.0000 -0.2425 -0.3883 1.1782 -0.0000 9 O :s 0.0430 -0.0001 -0.0000 -0.7534 0.4730 -0.1786 0.0000 10 O :s 0.4726 -0.1625 -0.0000 -2.8950 1.8946 -0.6603 0.0000 11 O :s 0.3286 0.7459 0.0000 6.2134 -1.7049 -0.5089 -0.0000 12 O :pz 0.3860 0.9551 -0.0000 -0.3944 -1.1809 0.6922 -0.0000 13 O :pz -1.7637 -1.0102 0.0000 -0.8655 1.1585 0.1947 0.0000 14 O :dxx 0.0420 -0.0152 0.0476 -0.1078 0.0856 -0.0072 -0.5034 15 O :dyy 0.0420 -0.0152 -0.0476 -0.1078 0.0856 -0.0072 0.5034 16 O :dzz -0.0188 0.0756 0.0000 -0.2262 0.0595 -0.0853 0.0000 Orbital 15 1 C :s 0.5977 2 C :s 2.4806 3 C :s -0.5586 4 C :pz 1.6658 5 C :pz -0.3293 6 C :dxx -0.1296 7 C :dyy -0.1296 8 C :dzz 0.2117 9 O :s 0.2486 10 O :s 0.8422 11 O :s -2.7344 12 O :pz 0.4325 13 O :pz 0.9734 14 O :dxx 0.3703 15 O :dyy 0.3703 16 O :dzz -0.6990 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4467 -0.6521 1.5502 0.1156 -0.0836 0.4822 2 C :px 0.0797 -0.4818 -1.7343 -0.6586 0.2773 -0.0078 3 C :dxz -0.0641 0.0086 0.0311 -0.3095 1.0489 0.6778 4 O :px -0.7985 0.5081 -0.0110 -1.3025 -0.6041 -0.0489 5 O :px 0.0174 0.2783 0.0039 1.9942 0.0449 -0.4590 6 O :dxz 0.0312 0.0088 -0.0527 0.0293 -0.0962 1.1397 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4467 -0.6521 1.5502 0.1156 -0.0836 0.4822 2 C :py 0.0797 -0.4818 -1.7343 -0.6586 0.2773 -0.0078 3 C :dyz -0.0641 0.0086 0.0311 -0.3095 1.0489 0.6778 4 O :py -0.7985 0.5081 -0.0110 -1.3025 -0.6041 -0.0489 5 O :py 0.0174 0.2783 0.0039 1.9942 0.0449 -0.4590 6 O :dyz 0.0312 0.0088 -0.0527 0.0293 -0.0962 1.1397 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9815 -0.2434 2 O :dxy -0.0951 1.0067 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:58 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6709 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3605 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -113.0381930684481659 Iter. 1: Coupled cluster CC2 energy : -113.0376701051506956 Iter. 2: Coupled cluster CC2 energy : -113.0432725143770369 Iter. 3: Coupled cluster CC2 energy : -113.0449514631980605 Iter. 4: Coupled cluster CC2 energy : -113.0448642121537972 Iter. 5: Coupled cluster CC2 energy : -113.0448558808041213 Iter. 6: Coupled cluster CC2 energy : -113.0448581443966987 Iter. 7: Coupled cluster CC2 energy : -113.0448577577844560 Iter. 8: Coupled cluster CC2 energy : -113.0448576222657096 Iter. 9: Coupled cluster CC2 energy : -113.0448576370564382 Iter. 10: Coupled cluster CC2 energy : -113.0448576513478116 Iter. 11: Coupled cluster CC2 energy : -113.0448576520444561 CC2 energy converged to within 0.10D-07 is -113.044857652044 Final 2-norm of the CC vector function: 6.45875845D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7505385464 Total MP2 energy: -113.0381930684 Total CC2 energy: -113.0448576520 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4144446842 11.2776135352 2 0.5469908788 14.8843789616 3 0.6134108753 16.6917590069 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.630412967855690 @@ 1 2 -112.497866773272847 @@ 1 3 -112.431446776724385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1657 % Double Excitation Contribution : 2.8343 % ||T1||/||T2|| : 5.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.687879 | | 3 3 | 1 1 | 39 | | 0.687879 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.066734 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.066734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3991 % Double Excitation Contribution : 4.6009 % ||T1||/||T2|| : 4.5536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.473859 | | 2 2 | 1 1 | 34 | | 0.586329 | | 3 3 | 1 1 | 39 | | 0.586329 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.043129 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.043129 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.068075 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.111405 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.068075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1354 % Double Excitation Contribution : 3.8646 % ||T1||/||T2|| : 4.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.852912 | | 2 2 | 1 1 | 34 | | -0.320633 | | 3 3 | 1 1 | 39 | | -0.320633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.077638 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.046023 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.046023 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.039579 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.064740 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.039579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196097 Printed all double excitations greater than 0.039317 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3368040747 9.1649050806 2 0.3716264393 10.1124698211 3 0.5552790355 15.1099111782 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.708053577328457 @@ 1 2 -112.673231212792913 @@ 1 3 -112.489578616562710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2377 % Double Excitation Contribution (+/-): 0.3908 % / 0.3715 % ||T1||/||T2|| : 11.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.688928 | | 3 3 | 1 1 | 39 | | 0.688928 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.044110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1282 % Double Excitation Contribution (+/-): 0.1852 % / 0.6866 % ||T1||/||T2|| : 10.6631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.691567 | | 3 3 | 1 1 | 39 | | -0.691567 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.051975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9982 % Double Excitation Contribution (+/-): 0.2892 % / 0.7127 % ||T1||/||T2|| : 9.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.028969 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023811 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026448 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.020765 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023811 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026448 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.020765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020018 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3365609667 9.1582897746 2 0.5376813158 14.6310528662 3 0.7030091411 19.1298518409 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.708296685356331 @@ 2 2 -112.507176336263228 @@ 2 3 -112.341848510970706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4547 % Double Excitation Contribution : 3.5453 % ||T1||/||T2|| : 5.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.949359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060985 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043638 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074973 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055459 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.042522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4045 % Double Excitation Contribution : 6.5955 % ||T1||/||T2|| : 3.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.932970 | | 2 1 | 1 3 | 11 | | 0.202139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091003 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.105805 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.102672 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.079734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193292 Printed all double excitations greater than 0.051364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2821 % Double Excitation Contribution : 3.7179 % ||T1||/||T2|| : 5.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.972998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.097693 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.048828 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.079703 | | 2 1 1 1 | 4 3 3 3 | 14 25 | 686 | 0.041357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2470823327 6.7234522862 2 0.4725932527 12.8599165742 3 0.6737118570 18.3326321887 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.797775319358280 @@ 2 2 -112.572264399346125 @@ 2 3 -112.371145795006484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.1788 % / 0.4812 % ||T1||/||T2|| : 12.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.978030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020687 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017457 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.024213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2518 % Double Excitation Contribution (+/-): 0.5123 % / 1.2359 % ||T1||/||T2|| : 7.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.973010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.041898 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049688 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044772 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.030786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2909 % / 0.7843 % ||T1||/||T2|| : 9.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.981190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.042973 | | 2 1 1 1 | 4 3 2 3 | 9 25 | (-) 681 | -0.021602 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.032993 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.038711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3365609667 9.1582897746 2 0.5376813158 14.6310528662 3 0.7030091411 19.1298518409 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.708296685356331 @@ 3 2 -112.507176336263228 @@ 3 3 -112.341848510970692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4547 % Double Excitation Contribution : 3.5453 % ||T1||/||T2|| : 5.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.949359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074973 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043638 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.042522 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.060985 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.055459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4045 % Double Excitation Contribution : 6.5955 % ||T1||/||T2|| : 3.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.932970 | | 3 1 | 1 3 | 11 | | 0.202139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.105805 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079734 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091003 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.102672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193292 Printed all double excitations greater than 0.051364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2821 % Double Excitation Contribution : 3.7179 % ||T1||/||T2|| : 5.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.972998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.079703 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 767 | 0.041357 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.097693 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.048828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2470823327 6.7234522862 2 0.4725932527 12.8599165742 3 0.6737118570 18.3326321887 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.797775319358280 @@ 3 2 -112.572264399346125 @@ 3 3 -112.371145795006484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.1788 % / 0.4812 % ||T1||/||T2|| : 12.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.978030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017457 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.024213 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.020687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2518 % Double Excitation Contribution (+/-): 0.5123 % / 1.2359 % ||T1||/||T2|| : 7.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.973010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044772 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.030786 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049688 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.041898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2909 % / 0.7843 % ||T1||/||T2|| : 9.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.981190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.038711 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.042973 | | 4 1 2 1 | 1 6 1 3 | 16 28 | (-) 772 | -0.021602 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.032993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022317616 10.9452830075 2 0.4144438008 11.2775894958 3 0.9041491386 24.6031495943 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.642625890401362 @@ 4 2 -112.630413851287500 @@ 4 3 -112.140708513416698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7738 % Double Excitation Contribution : 3.2262 % ||T1||/||T2|| : 5.4769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.685374 | | 3 2 | 1 1 | 7 | | -0.685366 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.059369 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059369 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.059370 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.059370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1030 % Double Excitation Contribution : 3.8970 % ||T1||/||T2|| : 4.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.684099 | | 3 2 | 1 1 | 7 | | 0.684118 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.069312 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063429 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.063427 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.069310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8443 % Double Excitation Contribution : 6.1557 % ||T1||/||T2|| : 3.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.676603 | | 3 2 | 2 1 | 8 | | 0.676715 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.089583 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.090559 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.089568 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.090542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193747 Printed all double excitations greater than 0.049621 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3716243755 10.1124136622 2 0.3994913129 10.8707116027 3 0.8988327752 24.4584839877 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.673233276594274 @@ 4 2 -112.645366339188627 @@ 4 3 -112.146024876800396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1281 % Double Excitation Contribution (+/-): 0.1853 % / 0.6866 % ||T1||/||T2|| : 10.6628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.691571 | | 3 2 | 1 1 | 7 | | 0.691564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027454 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024519 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024518 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8980 % Double Excitation Contribution (+/-): 0.2114 % / 0.8905 % ||T1||/||T2|| : 9.4735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.692831 | | 3 2 | 1 1 | 7 | | -0.692830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.032894 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.026951 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.026951 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2387 % Double Excitation Contribution (+/-): 0.3929 % / 1.3684 % ||T1||/||T2|| : 7.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.690968 | | 3 2 | 2 1 | 8 | | 0.690908 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.042537 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.028048 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.043062 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.028053 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.042542 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.043067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026543 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0448576520444561 Iter. 1: Coupled cluster CCSD energy : -113.0369259927402226 Iter. 2: Coupled cluster CCSD energy : -113.0442833712682216 Iter. 3: Coupled cluster CCSD energy : -113.0458547931192612 Iter. 4: Coupled cluster CCSD energy : -113.0459403381592693 Iter. 5: Coupled cluster CCSD energy : -113.0459737460341358 Iter. 6: Coupled cluster CCSD energy : -113.0459661114641676 Iter. 7: Coupled cluster CCSD energy : -113.0459649054800195 Iter. 8: Coupled cluster CCSD energy : -113.0459646115316588 Iter. 9: Coupled cluster CCSD energy : -113.0459644560609291 Iter. 10: Coupled cluster CCSD energy : -113.0459644390199259 Iter. 11: Coupled cluster CCSD energy : -113.0459644157705270 Iter. 12: Coupled cluster CCSD energy : -113.0459644182335950 CCSD energy converged to within 0.10D-07 is -113.045964418234 Final 2-norm of the CC vector function: 5.30890704D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0448576520 Total CCSD energy: -113.0459644182 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3967849750 10.7970684029 2 0.5547434362 15.0953367794 3 0.6147536523 16.7282978282 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.649179443255676 @@ 1 2 -112.491220982068469 @@ 1 3 -112.431210765898612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8767 % Double Excitation Contribution : 5.1233 % ||T1||/||T2|| : 4.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678581 | | 3 3 | 1 1 | 39 | | 0.678581 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.093889 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.093889 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.049813 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.049813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1447 % Double Excitation Contribution : 5.8553 % ||T1||/||T2|| : 4.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.534311 | | 2 2 | 1 1 | 34 | | 0.554514 | | 3 3 | 1 1 | 39 | | 0.554514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.056591 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.053634 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.053634 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.077746 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.083831 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.077746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194056 Printed all double excitations greater than 0.048396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1759 % Double Excitation Contribution : 6.8241 % ||T1||/||T2|| : 3.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.788690 | | 2 2 | 1 1 | 34 | | -0.371302 | | 3 3 | 1 1 | 39 | | -0.371302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.095808 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055452 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.055452 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.057612 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.059693 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.057612 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.053034 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.053034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193055 Printed all double excitations greater than 0.052246 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3244348993 8.8283226963 2 0.3609808982 9.8227899144 3 0.5538114823 15.0699770258 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.721529518920875 @@ 1 2 -112.684983519996209 @@ 1 3 -112.492152935893699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1001 % Double Excitation Contribution (+/-): 0.4190 % / 0.4809 % ||T1||/||T2|| : 10.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.687971 | | 3 3 | 1 1 | 39 | | 0.687971 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8818 % Double Excitation Contribution (+/-): 0.1442 % / 0.9740 % ||T1||/||T2|| : 9.4038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.690064 | | 3 3 | 1 1 | 39 | | -0.690064 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.063693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3958 % Double Excitation Contribution (+/-): 0.2146 % / 1.3896 % ||T1||/||T2|| : 7.8317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.983123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.037669 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039029 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028891 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039029 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028891 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.032501 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.032501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025332 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3339401863 9.0869747127 2 0.5309325014 14.4474082860 3 0.6943523875 18.8942895923 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.712024231929632 @@ 2 2 -112.515031916803736 @@ 2 3 -112.351612030772557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5819 % Double Excitation Contribution : 5.4181 % ||T1||/||T2|| : 4.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057091 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.056601 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086054 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.093743 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.055307 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.046960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8107 % Double Excitation Contribution : 13.1893 % ||T1||/||T2|| : 2.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.907332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.073411 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.097265 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.230185 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.117686 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.117558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.186345 Printed all double excitations greater than 0.072634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1854 % Double Excitation Contribution : 6.8146 % ||T1||/||T2|| : 3.6979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.956111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064357 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.112722 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.053421 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.072748 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.108852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193065 Printed all double excitations greater than 0.052210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2459720369 6.6932396013 2 0.4729233902 12.8689000725 3 0.6543367090 17.8054075917 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.799992381321360 @@ 2 2 -112.573041028038034 @@ 2 3 -112.391627709217403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0364 % Double Excitation Contribution (+/-): 0.1584 % / 0.8053 % ||T1||/||T2|| : 10.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023699 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023985 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.036733 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.030375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9931 % Double Excitation Contribution (+/-): 0.3455 % / 1.6614 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.970326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.031606 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046626 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.045971 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.053504 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0292 % Double Excitation Contribution (+/-): 6.7764 % / 37.1944 % ||T1||/||T2|| : 1.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.723472 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.353875 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.244744 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.445775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.149705 Printed all double excitations greater than 0.132621 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3339401863 9.0869747127 2 0.5309325014 14.4474082860 3 0.6943523875 18.8942895923 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.712024231929632 @@ 3 2 -112.515031916803736 @@ 3 3 -112.351612030772557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5819 % Double Excitation Contribution : 5.4181 % ||T1||/||T2|| : 4.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086054 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.056601 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055307 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.057091 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.093743 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.046960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8107 % Double Excitation Contribution : 13.1893 % ||T1||/||T2|| : 2.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.907332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.097265 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.117686 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.073411 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.230185 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.117558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.186345 Printed all double excitations greater than 0.072634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1854 % Double Excitation Contribution : 6.8146 % ||T1||/||T2|| : 3.6979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.956111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064357 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.072748 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.112722 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.053421 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.108852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193065 Printed all double excitations greater than 0.052210 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2459720369 6.6932396013 2 0.4729233902 12.8689000725 3 0.6543367090 17.8054075917 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.799992381321374 @@ 3 2 -112.573041028038034 @@ 3 3 -112.391627709217417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0364 % Double Excitation Contribution (+/-): 0.1584 % / 0.8053 % ||T1||/||T2|| : 10.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023985 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.036733 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023699 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.030375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9931 % Double Excitation Contribution (+/-): 0.3455 % / 1.6614 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.970326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045971 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053504 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.046626 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037046 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.031606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0292 % Double Excitation Contribution (+/-): 6.7764 % / 37.1944 % ||T1||/||T2|| : 1.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.723472 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.353875 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.244744 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.445775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.149705 Printed all double excitations greater than 0.132621 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3918196376 10.6619547004 2 0.3967848580 10.7970652198 3 0.7478979343 20.3513380407 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.654144780609258 @@ 4 2 -112.649179560232568 @@ 4 3 -112.298066483909935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1855 % Double Excitation Contribution : 4.8145 % ||T1||/||T2|| : 4.4464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678883 | | 3 2 | 1 1 | 7 | | -0.678883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.078568 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.078568 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.078568 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.078568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6345 % Double Excitation Contribution : 7.3655 % ||T1||/||T2|| : 3.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.670514 | | 3 2 | 1 1 | 7 | | 0.670514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.098435 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.097808 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.087746 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.087746 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.097808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5486 % Double Excitation Contribution : 98.4514 % ||T1||/||T2|| : 0.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.048706 | | 3 2 | 1 1 | 7 | | 0.048706 | | 4 1 | 1 2 | 3 | | 0.034593 | | 4 1 | 1 3 | 5 | | -0.096574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.263610 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.263610 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.863311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.024889 Printed all double excitations greater than 0.198445 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3609820396 9.8228209723 2 0.3830488587 10.4232896648 3 0.7038245470 19.1520401641 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.684982378638310 @@ 4 2 -112.662915559550967 @@ 4 3 -112.342139871259761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8819 % Double Excitation Contribution (+/-): 0.1442 % / 0.9739 % ||T1||/||T2|| : 9.4041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690063 | | 3 2 | 1 1 | 7 | | 0.690063 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036081 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.027599 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027599 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1706 % Double Excitation Contribution (+/-): 0.1628 % / 1.6666 % ||T1||/||T2|| : 7.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689441 | | 3 2 | 1 1 | 7 | | -0.689441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.051264 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.045846 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.031820 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031820 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0421 % Double Excitation Contribution (+/-): 6.9783 % / 90.9796 % ||T1||/||T2|| : 0.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.098695 | | 3 2 | 1 1 | 7 | | -0.098695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.262318 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.244412 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.262320 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.817851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.028580 Printed all double excitations greater than 0.197947 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0459644182335950 Iter. 1: Coupled cluster CC3 energy : -113.0580881654754961 Iter. 2: Coupled cluster CC3 energy : -113.0571484953091783 Iter. 3: Coupled cluster CC3 energy : -113.0575723902837382 Iter. 4: Coupled cluster CC3 energy : -113.0576707228565994 Iter. 5: Coupled cluster CC3 energy : -113.0576677406748871 Iter. 6: Coupled cluster CC3 energy : -113.0576709945417946 Iter. 7: Coupled cluster CC3 energy : -113.0576713823889321 Iter. 8: Coupled cluster CC3 energy : -113.0576714355534023 Iter. 9: Coupled cluster CC3 energy : -113.0576714443069903 CC3 energy converged to within 0.10D-07 is -113.057671444307 Final 2-norm of the CC vector function: 4.11316413D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0459644182 Total CC3 energy: -113.0576714443 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.614754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3962550911 10.7826495296 2 0.5490627944 14.9407586531 3 0.6067006696 16.5091650210 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.661416353187732 @@ 1 2 -112.508608649933421 @@ 1 3 -112.450970774704970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9178 % Double Excitation Contribution : 6.0822 % ||T1||/||T2|| : 3.9295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675427 | | 3 3 | 1 1 | 39 | | 0.675427 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.103859 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.103859 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060138 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.060138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193822 Printed all double excitations greater than 0.049324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4864 % Double Excitation Contribution : 7.5136 % ||T1||/||T2|| : 3.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.550891 | | 2 2 | 1 1 | 34 | | 0.539659 | | 3 3 | 1 1 | 39 | | 0.539659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.061623 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061792 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061792 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.091126 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.102590 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.091126 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.058823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192340 Printed all double excitations greater than 0.054822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1479 % Double Excitation Contribution : 8.8521 % ||T1||/||T2|| : 3.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.791823 | | 2 2 | 1 1 | 34 | | -0.356161 | | 3 3 | 1 1 | 39 | | -0.356161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.101559 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063241 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063241 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.068268 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.071650 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068268 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074177 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.074177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190943 Printed all double excitations greater than 0.059505 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= 0.606701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396275 10.783179 2 0.549072 14.941000 3 0.606720 16.509703 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.450951014706376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9208 % Double Excitation Contribution : 6.0792 % ||T1||/||T2|| : 3.9306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675438 | | 3 3 | 1 1 | 39 | | 0.675438 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.103832 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.103832 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060116 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.060116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193826 Printed all double excitations greater than 0.049312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4916 % Double Excitation Contribution : 7.5084 % ||T1||/||T2|| : 3.5097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.550541 | | 2 2 | 1 1 | 34 | | 0.539851 | | 3 3 | 1 1 | 39 | | 0.539851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.061570 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061749 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061749 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.091105 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.102530 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.091105 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.058830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192345 Printed all double excitations greater than 0.054803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1534 % Double Excitation Contribution : 8.8466 % ||T1||/||T2|| : 3.2100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.792032 | | 2 2 | 1 1 | 34 | | -0.355983 | | 3 3 | 1 1 | 39 | | -0.355983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.101563 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063257 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063257 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.068198 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.071550 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068198 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074148 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.074148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190949 Printed all double excitations greater than 0.059486 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= 0.549072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396413 10.786940 2 0.549125 14.942448 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.508546572575028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9524 % Double Excitation Contribution : 6.0476 % ||T1||/||T2|| : 3.9415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675550 | | 3 3 | 1 1 | 39 | | 0.675550 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.103482 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.103482 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059806 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.059806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5448 % Double Excitation Contribution : 7.4552 % ||T1||/||T2|| : 3.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.548146 | | 2 2 | 1 1 | 34 | | 0.541255 | | 3 3 | 1 1 | 39 | | 0.541255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.061211 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061410 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061410 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.090777 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.101885 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.090777 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.058634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192400 Printed all double excitations greater than 0.054608 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396756 10.796267 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396755 10.796257 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.660916296312465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0262 % Double Excitation Contribution : 5.9738 % ||T1||/||T2|| : 3.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675812 | | 3 3 | 1 1 | 39 | | 0.675812 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.102676 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.102676 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059033 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.059033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193934 Printed all double excitations greater than 0.048883 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.553811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3282503357 8.9321460022 2 0.3632983046 9.8858497498 3 0.5461307121 14.8609726355 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.729421108590600 @@ 1 2 -112.694373139687968 @@ 1 3 -112.511540732216773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9295 % Double Excitation Contribution (+/-): 0.5454 % / 0.5252 % ||T1||/||T2|| : 9.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.687785 | | 3 3 | 1 1 | 39 | | 0.687785 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.056141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6542 % Double Excitation Contribution (+/-): 0.1548 % / 1.1911 % ||T1||/||T2|| : 8.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689547 | | 3 3 | 1 1 | 39 | | -0.689547 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.074297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0676 % Double Excitation Contribution (+/-): 0.2429 % / 1.6895 % ||T1||/||T2|| : 7.1239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.039239 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043467 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.031653 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043467 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.031653 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.038067 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.038067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027802 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= 0.546131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328239 8.931836 2 0.363292 9.885671 3 0.546157 14.861680 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.511514739849986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9295 % Double Excitation Contribution (+/-): 0.5454 % / 0.5252 % ||T1||/||T2|| : 9.6131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.687785 | | 3 3 | 1 1 | 39 | | 0.687785 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.056141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6542 % Double Excitation Contribution (+/-): 0.1548 % / 1.1911 % ||T1||/||T2|| : 8.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689547 | | 3 3 | 1 1 | 39 | | -0.689547 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.074297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0676 % Double Excitation Contribution (+/-): 0.2429 % / 1.6895 % ||T1||/||T2|| : 7.1239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.039239 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043467 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.031653 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043467 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.031653 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.038067 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.038067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027802 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= 0.363292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328206 8.930950 2 0.363414 9.888985 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= 0.363414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328207 8.930954 2 0.363414 9.888987 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.694257842779507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9467 % Double Excitation Contribution (+/-): 0.5302 % / 0.5231 % ||T1||/||T2|| : 9.6922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.687827 | | 3 3 | 1 1 | 39 | | 0.687827 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.055033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.1541 % / 1.1694 % ||T1||/||T2|| : 8.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689616 | | 3 3 | 1 1 | 39 | | -0.689616 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.073174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023008 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328208 8.931003 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.729463111755095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9492 % Double Excitation Contribution (+/-): 0.5283 % / 0.5225 % ||T1||/||T2|| : 9.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.687834 | | 3 3 | 1 1 | 39 | | 0.687834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.054905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020502 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.694352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3293956095 8.9633104877 2 0.5215953528 14.1933315473 3 0.6839668188 18.6116838945 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.728275834787951 @@ 2 2 -112.536076091500959 @@ 2 3 -112.373704625460093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3284 % Double Excitation Contribution : 6.6716 % ||T1||/||T2|| : 3.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.940925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068069 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059783 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098820 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.109380 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065477 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.057189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193213 Printed all double excitations greater than 0.051659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7673 % Double Excitation Contribution : 21.2327 % ||T1||/||T2|| : 1.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.867313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.107659 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.136915 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.296311 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.155049 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.159931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.177502 Printed all double excitations greater than 0.092158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2681 % Double Excitation Contribution : 70.7319 % ||T1||/||T2|| : 0.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.449293 | | 2 1 | 1 2 | 6 | | -0.229816 | | 2 1 | 1 3 | 11 | | -0.121124 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.396244 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.175386 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.340691 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.561548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.108200 Printed all double excitations greater than 0.168205 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= 0.683967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329440 8.964516 2 0.521646 14.194712 3 0.684134 18.616246 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= 0.684134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329439 8.964498 2 0.521645 14.194691 3 0.684132 18.616184 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.373539260320058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3334 % Double Excitation Contribution : 6.6666 % ||T1||/||T2|| : 3.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.940931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068011 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059775 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098759 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.109336 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065457 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.057147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193218 Printed all double excitations greater than 0.051640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8090 % Double Excitation Contribution : 21.1910 % ||T1||/||T2|| : 1.9285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.867523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.107406 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.136645 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.296056 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.154874 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.159787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.177549 Printed all double excitations greater than 0.092067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6818 % Double Excitation Contribution : 70.3182 % ||T1||/||T2|| : 0.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.455031 | | 2 1 | 1 2 | 6 | | -0.228204 | | 2 1 | 1 3 | 11 | | -0.120137 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.394285 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.175292 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.340522 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.559516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.108962 Printed all double excitations greater than 0.167712 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= 0.521645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330083 8.982008 2 0.522404 14.215338 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= 0.522404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330080 8.981937 2 0.522401 14.215262 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.535270175065747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4072 % Double Excitation Contribution : 6.5928 % ||T1||/||T2|| : 3.7641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067138 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059630 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.097885 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.108673 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065114 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.056570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4103 % Double Excitation Contribution : 20.5897 % ||T1||/||T2|| : 1.9639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.103781 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.132719 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.292286 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.152163 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.157819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.178225 Printed all double excitations greater than 0.090752 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330742 8.999935 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330740 8.999883 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.726931829014546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4853 % Double Excitation Contribution : 6.5147 % ||T1||/||T2|| : 3.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.066284 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059469 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096975 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.107960 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.064760 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.055899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051048 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.654337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2418546686 6.5812003093 2 0.4720466505 12.8450427729 3 0.5958576223 16.2141106960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.815816775743102 @@ 2 2 -112.585624793765717 @@ 2 3 -112.461813821963659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8127 % Double Excitation Contribution (+/-): 0.1951 % / 0.9922 % ||T1||/||T2|| : 9.1228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027424 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025322 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.023221 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044810 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7067 % Double Excitation Contribution (+/-): 0.5766 % / 2.7167 % ||T1||/||T2|| : 5.4189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.963076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.045250 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065283 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.061914 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.075896 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.056146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6387 % Double Excitation Contribution (+/-): 14.7996 % / 76.5617 % ||T1||/||T2|| : 0.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.132799 | | 1 2 | 5 1 | 20 | | 0.065379 | | 2 1 | 1 1 | 1 | | -0.062437 | | 2 1 | 1 2 | 6 | | 0.171092 | | 2 1 | 1 3 | 11 | | 0.141184 | | 4 3 | 1 1 | 27 | | -0.065379 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486766 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.366039 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.665401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.058783 Printed all double excitations greater than 0.191166 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= 0.595858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242106 6.588037 2 0.472095 12.846366 3 0.596985 16.244787 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= 0.596985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242102 6.587932 2 0.472101 12.846533 3 0.596965 16.244231 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.460706909210558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.1943 % / 0.9886 % ||T1||/||T2|| : 9.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027340 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025302 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.023146 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044689 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7536 % Double Excitation Contribution (+/-): 0.5663 % / 2.6801 % ||T1||/||T2|| : 5.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.963357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044662 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.064589 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.061304 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.075284 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.055702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6263 % Double Excitation Contribution (+/-): 14.7927 % / 76.5810 % ||T1||/||T2|| : 0.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.135235 | | 1 2 | 5 1 | 20 | | 0.065487 | | 2 1 | 1 1 | 1 | | -0.062629 | | 2 1 | 1 2 | 6 | | 0.169166 | | 2 1 | 1 3 | 11 | | 0.140415 | | 4 3 | 1 1 | 27 | | -0.065487 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486734 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.365910 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.665426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.058741 Printed all double excitations greater than 0.191179 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= 0.472101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242596 6.601361 2 0.472208 12.849445 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= 0.472208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242595 6.601352 2 0.472209 12.849460 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.585462474011393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8255 % Double Excitation Contribution (+/-): 0.1931 % / 0.9814 % ||T1||/||T2|| : 9.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027178 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025267 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.023034 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044425 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8424 % Double Excitation Contribution (+/-): 0.5480 % / 2.6096 % ||T1||/||T2|| : 5.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.963894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.043550 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.063273 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.060160 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.074008 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.054893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035539 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243381 6.622723 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243379 6.622671 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.814292738331631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8400 % Double Excitation Contribution (+/-): 0.1909 % / 0.9691 % ||T1||/||T2|| : 9.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026881 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025212 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022846 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044004 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.036662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021541 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.694352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3293956095 8.9633104877 2 0.5215953528 14.1933315473 3 0.6839668188 18.6116838945 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.728275834787951 @@ 3 2 -112.536076091500959 @@ 3 3 -112.373704625460093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3284 % Double Excitation Contribution : 6.6716 % ||T1||/||T2|| : 3.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.940925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098820 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059783 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065477 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068069 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.109380 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.057189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193213 Printed all double excitations greater than 0.051659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7673 % Double Excitation Contribution : 21.2327 % ||T1||/||T2|| : 1.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.867313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.136915 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.155049 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.107659 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.296311 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.159931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.177502 Printed all double excitations greater than 0.092158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2681 % Double Excitation Contribution : 70.7319 % ||T1||/||T2|| : 0.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.449293 | | 3 1 | 1 2 | 6 | | -0.229816 | | 3 1 | 1 3 | 11 | | -0.121124 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.175386 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.396244 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.561548 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.340691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.108200 Printed all double excitations greater than 0.168205 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= 0.683967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329440 8.964516 2 0.521646 14.194712 3 0.684134 18.616246 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= 0.684134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329439 8.964498 2 0.521645 14.194691 3 0.684132 18.616184 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.373539260320058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3334 % Double Excitation Contribution : 6.6666 % ||T1||/||T2|| : 3.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.940931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098759 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059775 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065457 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068011 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.109336 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.057147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193218 Printed all double excitations greater than 0.051640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8090 % Double Excitation Contribution : 21.1910 % ||T1||/||T2|| : 1.9285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.867523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.136645 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.154874 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.107406 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.296056 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.159787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.177549 Printed all double excitations greater than 0.092067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6818 % Double Excitation Contribution : 70.3182 % ||T1||/||T2|| : 0.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.455031 | | 3 1 | 1 2 | 6 | | -0.228204 | | 3 1 | 1 3 | 11 | | -0.120137 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.175292 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.394285 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.559516 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.340522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.108962 Printed all double excitations greater than 0.167712 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= 0.521645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330083 8.982008 2 0.522404 14.215338 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= 0.522404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330080 8.981937 2 0.522401 14.215262 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.535270175065747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4072 % Double Excitation Contribution : 6.5928 % ||T1||/||T2|| : 3.7641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.097885 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059630 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065114 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067138 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.108673 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.056570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4103 % Double Excitation Contribution : 20.5897 % ||T1||/||T2|| : 1.9639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.132719 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152163 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.103781 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.292286 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.157819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.178225 Printed all double excitations greater than 0.090752 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330742 8.999935 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330740 8.999883 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.726931829014546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4853 % Double Excitation Contribution : 6.5147 % ||T1||/||T2|| : 3.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096975 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059469 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.064760 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.066284 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.107960 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.055899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051048 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.654337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2418546686 6.5812003093 2 0.4720466505 12.8450427729 3 0.5958576223 16.2141106960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.815816775743116 @@ 3 2 -112.585624793765717 @@ 3 3 -112.461813821963659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8127 % Double Excitation Contribution (+/-): 0.1951 % / 0.9922 % ||T1||/||T2|| : 9.1228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025322 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044810 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027424 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023221 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7067 % Double Excitation Contribution (+/-): 0.5766 % / 2.7167 % ||T1||/||T2|| : 5.4189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.963076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.061914 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.075896 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.065283 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.056146 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.045250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6387 % Double Excitation Contribution (+/-): 14.7996 % / 76.5617 % ||T1||/||T2|| : 0.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.132799 | | 1 3 | 5 1 | 22 | | -0.065379 | | 3 1 | 1 1 | 1 | | -0.062437 | | 3 1 | 1 2 | 6 | | 0.171092 | | 3 1 | 1 3 | 11 | | 0.141184 | | 4 2 | 1 1 | 16 | | -0.065379 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486766 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.366039 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.665401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.058783 Printed all double excitations greater than 0.191166 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= 0.595858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242106 6.588037 2 0.472095 12.846366 3 0.596985 16.244787 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= 0.596985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242102 6.587932 2 0.472101 12.846533 3 0.596965 16.244231 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.460706909210558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.1943 % / 0.9886 % ||T1||/||T2|| : 9.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025302 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044689 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027340 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023146 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7536 % Double Excitation Contribution (+/-): 0.5663 % / 2.6801 % ||T1||/||T2|| : 5.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.963357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.061304 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.075284 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.064589 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.055702 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6263 % Double Excitation Contribution (+/-): 14.7927 % / 76.5810 % ||T1||/||T2|| : 0.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.135235 | | 1 3 | 5 1 | 22 | | -0.065487 | | 3 1 | 1 1 | 1 | | -0.062629 | | 3 1 | 1 2 | 6 | | 0.169166 | | 3 1 | 1 3 | 11 | | 0.140415 | | 4 2 | 1 1 | 16 | | -0.065487 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486734 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.365910 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.665426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.058741 Printed all double excitations greater than 0.191179 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= 0.472101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242596 6.601361 2 0.472208 12.849445 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= 0.472208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242595 6.601352 2 0.472209 12.849460 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.585462474011393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8255 % Double Excitation Contribution (+/-): 0.1931 % / 0.9814 % ||T1||/||T2|| : 9.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025267 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044425 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027178 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023034 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8424 % Double Excitation Contribution (+/-): 0.5480 % / 2.6096 % ||T1||/||T2|| : 5.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.963894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.060160 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.074008 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.063273 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.054893 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.043550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.035539 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243381 6.622723 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243379 6.622671 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.814292738331631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8400 % Double Excitation Contribution (+/-): 0.1909 % / 0.9691 % ||T1||/||T2|| : 9.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025212 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044004 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026881 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022846 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.036662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021541 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.747898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3919335632 10.6650547726 2 0.3959075120 10.7731914206 3 0.6668707134 18.1464751995 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.665737881122141 @@ 4 2 -112.661763932309711 @@ 4 3 -112.390800730952861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0239 % Double Excitation Contribution : 5.9761 % ||T1||/||T2|| : 3.9665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674956 | | 3 2 | 1 1 | 7 | | -0.674956 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.091644 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.091644 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091644 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193932 Printed all double excitations greater than 0.048892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0031 % Double Excitation Contribution : 8.9969 % ||T1||/||T2|| : 3.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.664870 | | 3 2 | 1 1 | 7 | | 0.664870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.120062 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.109122 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097129 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.097129 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.109122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6020 % Double Excitation Contribution : 98.3980 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.064870 | | 3 2 | 1 1 | 7 | | 0.064870 | | 4 1 | 1 2 | 3 | | 0.033253 | | 4 1 | 1 3 | 5 | | -0.078453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.295284 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.295284 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.850817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.025314 Printed all double excitations greater than 0.198391 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= 0.666871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392064 10.668609 2 0.396123 10.779056 3 0.669245 18.211073 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= 0.669245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392060 10.668499 2 0.396117 10.778887 3 0.669177 18.209240 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.388494178136469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0769 % Double Excitation Contribution : 5.9231 % ||T1||/||T2|| : 3.9854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.675141 | | 3 2 | 1 1 | 7 | | -0.675141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.091050 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.091050 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091050 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0810 % Double Excitation Contribution : 8.9190 % ||T1||/||T2|| : 3.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.665151 | | 3 2 | 1 1 | 7 | | 0.665151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.119094 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.108563 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096673 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096673 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.059729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5841 % Double Excitation Contribution : 98.4159 % ||T1||/||T2|| : 0.1269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.063956 | | 3 2 | 1 1 | 7 | | 0.063956 | | 4 1 | 1 2 | 3 | | 0.033366 | | 4 1 | 1 3 | 5 | | -0.078849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.294987 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.294987 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.850783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.025172 Printed all double excitations greater than 0.198410 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= 0.396117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392468 10.679587 2 0.396755 10.796240 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= 0.396755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392467 10.679562 2 0.396753 10.796203 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 -112.660918270810924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2269 % Double Excitation Contribution : 5.7731 % ||T1||/||T2|| : 4.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.675675 | | 3 2 | 1 1 | 7 | | -0.675675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.089362 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.089362 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.089362 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.089362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3027 % Double Excitation Contribution : 8.6973 % ||T1||/||T2|| : 3.2400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.665953 | | 3 2 | 1 1 | 7 | | 0.665953 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.116292 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.106967 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.095411 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.095411 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058982 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392473 10.679729 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.665198595752784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2269 % Double Excitation Contribution : 5.7731 % ||T1||/||T2|| : 4.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.675675 | | 3 2 | 1 1 | 7 | | -0.675675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.089362 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.089362 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.089362 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.089362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048055 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.703825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3632106878 9.8834655743 2 0.3825139995 10.4087354050 3 0.6197248719 16.8635715948 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.694460756529693 @@ 4 2 -112.675157444847358 @@ 4 3 -112.437946572367508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6333 % Double Excitation Contribution (+/-): 0.1553 % / 1.2114 % ||T1||/||T2|| : 8.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689480 | | 3 2 | 1 1 | 7 | | 0.689480 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042706 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.032638 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.032638 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7043 % Double Excitation Contribution (+/-): 0.1825 % / 2.1132 % ||T1||/||T2|| : 6.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688089 | | 3 2 | 1 1 | 7 | | -0.688089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.064300 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.052352 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.035697 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035697 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5187 % Double Excitation Contribution (+/-): 8.0219 % / 88.4594 % ||T1||/||T2|| : 0.1910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.129496 | | 3 2 | 1 1 | 7 | | -0.129496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.293731 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.264382 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.293731 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.789038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.037516 Printed all double excitations greater than 0.196450 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= 0.619725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363257 9.884724 2 0.382708 10.414009 3 0.622253 16.932367 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= 0.622253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363259 9.884789 2 0.382708 10.414009 3 0.622179 16.930359 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.435492177196707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6451 % Double Excitation Contribution (+/-): 0.1549 % / 1.2000 % ||T1||/||T2|| : 8.5328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689515 | | 3 2 | 1 1 | 7 | | 0.689515 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042401 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.032357 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.032357 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7277 % Double Excitation Contribution (+/-): 0.1819 % / 2.0904 % ||T1||/||T2|| : 6.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688165 | | 3 2 | 1 1 | 7 | | -0.688165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.063692 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.052023 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.035433 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035433 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4232 % Double Excitation Contribution (+/-): 8.0043 % / 88.5725 % ||T1||/||T2|| : 0.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.127748 | | 3 2 | 1 1 | 7 | | -0.127748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.293185 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.264047 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.293185 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.789801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.037004 Printed all double excitations greater than 0.196547 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= 0.382708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363401 9.888646 2 0.383204 10.427509 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= 0.383204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363401 9.888655 2 0.383204 10.427511 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 -112.674467467994077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6744 % Double Excitation Contribution (+/-): 0.1541 % / 1.1714 % ||T1||/||T2|| : 8.6278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689609 | | 3 2 | 1 1 | 7 | | 0.689609 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.041614 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031666 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031666 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.041614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7842 % Double Excitation Contribution (+/-): 0.1804 % / 2.0355 % ||T1||/||T2|| : 6.6430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688355 | | 3 2 | 1 1 | 7 | | -0.688355 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.062252 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.051184 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.034861 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.034861 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029771 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363416 9.889049 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.694255564668737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution (+/-): 0.1540 % / 1.1698 % ||T1||/||T2|| : 8.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689615 | | 3 2 | 1 1 | 7 | | 0.689615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.041574 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031630 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031630 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.041574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023012 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7505385464 Total MP2 energy: -113.0381930684 Total CC2 energy: -113.0448576520 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4144447 | 11.27761 | 90960.093 | 97.17 | | ^1A1 | 2 | 0.5469909 | 14.88438 | 120050.620 | 95.40 | | ^1A1 | 3 | 0.6134109 | 16.69176 | 134628.124 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3368041 | 9.16491 | 73919.949 | 99.24 | | ^3A1 | 2 | 0.3716264 | 10.11247 | 81562.575 | 99.13 | | ^3A1 | 3 | 0.5552790 | 15.10991 | 121869.660 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3365610 | 9.15829 | 73866.593 | 96.45 | | ^1B1 | 2 | 0.5376813 | 14.63105 | 118007.407 | 93.40 | | ^1B1 | 3 | 0.7030091 | 19.12985 | 154292.671 | 96.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2470823 | 6.72345 | 54228.303 | 99.34 | | ^3B1 | 2 | 0.4725933 | 12.85992 | 103722.229 | 98.25 | | ^3B1 | 3 | 0.6737119 | 18.33263 | 147862.660 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3365610 | 9.15829 | 73866.593 | 96.45 | | ^1B2 | 2 | 0.5376813 | 14.63105 | 118007.407 | 93.40 | | ^1B2 | 3 | 0.7030091 | 19.12985 | 154292.671 | 96.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2470823 | 6.72345 | 54228.303 | 99.34 | | ^3B2 | 2 | 0.4725933 | 12.85992 | 103722.229 | 98.25 | | ^3B2 | 3 | 0.6737119 | 18.33263 | 147862.660 | 98.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4022318 | 10.94528 | 88279.667 | 96.77 | | ^1A2 | 2 | 0.4144438 | 11.27759 | 90959.900 | 96.10 | | ^1A2 | 3 | 0.9041491 | 24.60315 | 198437.797 | 93.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3716244 | 10.11241 | 81562.122 | 99.13 | | ^3A2 | 2 | 0.3994913 | 10.87071 | 87678.208 | 98.90 | | ^3A2 | 3 | 0.8988328 | 24.45848 | 197270.990 | 98.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6304129679 2 ^1A1 -112.4978667733 3 ^1A1 -112.4314467767 1 ^3A1 -112.7080535773 2 ^3A1 -112.6732312128 3 ^3A1 -112.4895786166 1 ^1B1 -112.7082966854 2 ^1B1 -112.5071763363 3 ^1B1 -112.3418485110 1 ^3B1 -112.7977753194 2 ^3B1 -112.5722643993 3 ^3B1 -112.3711457950 1 ^1B2 -112.7082966854 2 ^1B2 -112.5071763363 3 ^1B2 -112.3418485110 1 ^3B2 -112.7977753194 2 ^3B2 -112.5722643993 3 ^3B2 -112.3711457950 1 ^1A2 -112.6426258904 2 ^1A2 -112.6304138513 3 ^1A2 -112.1407085134 1 ^3A2 -112.6732332766 2 ^3A2 -112.6453663392 3 ^3A2 -112.1460248768 Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0448576520 Total CCSD energy: -113.0459644182 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3967850 | 10.79707 | 87084.235 | 94.88 | | ^1A1 | 2 | 0.5547434 | 15.09534 | 121752.110 | 94.14 | | ^1A1 | 3 | 0.6147537 | 16.72830 | 134922.830 | 93.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3244349 | 8.82832 | 71205.229 | 99.10 | | ^3A1 | 2 | 0.3609809 | 9.82279 | 79226.149 | 98.88 | | ^3A1 | 3 | 0.5538115 | 15.06998 | 121547.570 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3339402 | 9.08697 | 73291.399 | 94.58 | | ^1B1 | 2 | 0.5309325 | 14.44741 | 116526.214 | 86.81 | | ^1B1 | 3 | 0.6943524 | 18.89429 | 152392.733 | 93.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2459720 | 6.69324 | 53984.622 | 99.04 | | ^3B1 | 2 | 0.4729234 | 12.86890 | 103794.686 | 97.99 | | ^3B1 | 3 | 0.6543367 | 17.80541 | 143610.307 | 56.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3339402 | 9.08697 | 73291.399 | 94.58 | | ^1B2 | 2 | 0.5309325 | 14.44741 | 116526.214 | 86.81 | | ^1B2 | 3 | 0.6943524 | 18.89429 | 152392.733 | 93.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2459720 | 6.69324 | 53984.622 | 99.04 | | ^3B2 | 2 | 0.4729234 | 12.86890 | 103794.686 | 97.99 | | ^3B2 | 3 | 0.6543367 | 17.80541 | 143610.307 | 56.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3918196 | 10.66195 | 85994.470 | 95.19 | | ^1A2 | 2 | 0.3967849 | 10.79707 | 87084.210 | 92.63 | | ^1A2 | 3 | 0.7478979 | 20.35134 | 164144.622 | 1.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3609820 | 9.82282 | 79226.399 | 98.88 | | ^3A2 | 2 | 0.3830489 | 10.42329 | 84069.506 | 98.17 | | ^3A2 | 3 | 0.7038245 | 19.15204 | 154471.632 | 2.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6491794433 2 ^1A1 -112.4912209821 3 ^1A1 -112.4312107659 1 ^3A1 -112.7215295189 2 ^3A1 -112.6849835200 3 ^3A1 -112.4921529359 1 ^1B1 -112.7120242319 2 ^1B1 -112.5150319168 3 ^1B1 -112.3516120308 1 ^3B1 -112.7999923813 2 ^3B1 -112.5730410280 3 ^3B1 -112.3916277092 1 ^1B2 -112.7120242319 2 ^1B2 -112.5150319168 3 ^1B2 -112.3516120308 1 ^3B2 -112.7999923813 2 ^3B2 -112.5730410280 3 ^3B2 -112.3916277092 1 ^1A2 -112.6541447806 2 ^1A2 -112.6491795602 3 ^1A2 -112.2980664839 1 ^3A2 -112.6849823786 2 ^3A2 -112.6629155596 3 ^3A2 -112.3421398713 Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0459644182 Total CC3 energy: -113.0576714443 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3967551 | 10.79626 | 87077.689 | 94.03 | | ^1A1 | 2 | 0.5491249 | 14.94245 | 120518.978 | 92.54 | | ^1A1 | 3 | 0.6067204 | 16.50970 | 133159.741 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3282083 | 8.93100 | 72033.402 | 98.95 | | ^3A1 | 2 | 0.3634136 | 9.88899 | 79760.065 | 98.68 | | ^3A1 | 3 | 0.5461567 | 14.86168 | 119867.540 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3307396 | 8.99988 | 72588.954 | 93.49 | | ^1B1 | 2 | 0.5224013 | 14.21526 | 114653.825 | 79.41 | | ^1B1 | 3 | 0.6841322 | 18.61618 | 150149.658 | 29.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2433787 | 6.62267 | 53415.451 | 98.84 | | ^3B1 | 2 | 0.4722090 | 12.84946 | 103637.889 | 96.84 | | ^3B1 | 3 | 0.5969645 | 16.24423 | 131018.570 | 8.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3307396 | 8.99988 | 72588.954 | 93.49 | | ^1B2 | 2 | 0.5224013 | 14.21526 | 114653.825 | 79.41 | | ^1B2 | 3 | 0.6841322 | 18.61618 | 150149.658 | 29.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2433787 | 6.62267 | 53415.451 | 98.84 | | ^3B2 | 2 | 0.4722090 | 12.84946 | 103637.889 | 96.84 | | ^3B2 | 3 | 0.5969645 | 16.24423 | 131018.570 | 8.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3924728 | 10.67973 | 86137.833 | 94.23 | | ^1A2 | 2 | 0.3967532 | 10.79620 | 87077.256 | 91.30 | | ^1A2 | 3 | 0.6691773 | 18.20924 | 146867.432 | 1.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3634159 | 9.88905 | 79760.565 | 98.68 | | ^3A2 | 2 | 0.3832040 | 10.42751 | 84103.551 | 97.78 | | ^3A2 | 3 | 0.6221793 | 16.93036 | 136552.564 | 3.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6609162963 2 ^1A1 -112.5085465726 3 ^1A1 -112.4509510147 1 ^3A1 -112.7294631118 2 ^3A1 -112.6942578428 3 ^3A1 -112.5115147398 1 ^1B1 -112.7269318290 2 ^1B1 -112.5352701751 3 ^1B1 -112.3735392603 1 ^3B1 -112.8142927383 2 ^3B1 -112.5854624740 3 ^3B1 -112.4607069092 1 ^1B2 -112.7269318290 2 ^1B2 -112.5352701751 3 ^1B2 -112.3735392603 1 ^3B2 -112.8142927383 2 ^3B2 -112.5854624740 3 ^3B2 -112.4607069092 1 ^1A2 -112.6651985958 2 ^1A2 -112.6609182708 3 ^1A2 -112.3884941781 1 ^3A2 -112.6942555647 2 ^3A2 -112.6744674680 3 ^3A2 -112.4354921772 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 896.538 133.250 Date and time (Linux) : Wed Oct 9 14:42:11 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 57 seconds Total wall time used in DALTON: 2 minutes 13 seconds Date and time (Linux) : Wed Oct 9 14:42:11 2019 Host name : nazare065.cluster