************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:36:57 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.686325 -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 14:36:57 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.469491995 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 14:36:57 2019 Host name : nazare066.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 : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:57 2019 Host name : nazare066.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -113.0448382233530253 Iter. 1: Coupled cluster CC2 energy : -113.0443136498542884 Iter. 2: Coupled cluster CC2 energy : -113.0499384942254864 Iter. 3: Coupled cluster CC2 energy : -113.0516306052803088 Iter. 4: Coupled cluster CC2 energy : -113.0515419219329800 Iter. 5: Coupled cluster CC2 energy : -113.0515329600228398 Iter. 6: Coupled cluster CC2 energy : -113.0515354733392712 Iter. 7: Coupled cluster CC2 energy : -113.0515350871104232 Iter. 8: Coupled cluster CC2 energy : -113.0515349400883736 Iter. 9: Coupled cluster CC2 energy : -113.0515349552488829 Iter. 10: Coupled cluster CC2 energy : -113.0515349698509340 Iter. 11: Coupled cluster CC2 energy : -113.0515349705369061 CC2 energy converged to within 0.10D-07 is -113.051534970537 Final 2-norm of the CC vector function: 6.72782756D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7505385464 Total MP2 energy: -113.0448382234 Total CC2 energy: -113.0515349705 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4144169748 11.2768595233 2 0.5469625027 14.8836068089 3 0.6133646887 16.6905022054 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.637117995777785 @@ 1 2 -112.504572467856889 @@ 1 3 -112.438170281822579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1631 % Double Excitation Contribution : 2.8369 % ||T1||/||T2|| : 5.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.687851 | | 3 3 | 1 1 | 61 | | 0.687851 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.066731 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.066731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3952 % Double Excitation Contribution : 4.6048 % ||T1||/||T2|| : 4.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.473129 | | 2 2 | 1 1 | 56 | | 0.586587 | | 3 3 | 1 1 | 61 | | 0.586587 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.043120 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.043120 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.068102 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.111451 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.068102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1335 % Double Excitation Contribution : 3.8665 % ||T1||/||T2|| : 4.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.853259 | | 2 2 | 1 1 | 56 | | -0.320294 | | 3 3 | 1 1 | 61 | | -0.320294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.077661 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.046001 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.046001 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.039534 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.064668 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.039534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039327 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3367613794 9.1637432826 2 0.3716188671 10.1122637724 3 0.5553232267 15.1111136831 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.714773591111509 @@ 1 2 -112.679916103432859 @@ 1 3 -112.496211743813674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.3911 % / 0.3721 % ||T1||/||T2|| : 11.4029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.688910 | | 3 3 | 1 1 | 61 | | 0.688910 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.044108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1272 % Double Excitation Contribution (+/-): 0.1856 % / 0.6872 % ||T1||/||T2|| : 10.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691547 | | 3 3 | 1 1 | 61 | | -0.691547 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.051974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution (+/-): 0.2895 % / 0.7134 % ||T1||/||T2|| : 9.9357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.028974 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023790 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026475 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.020775 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023790 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026475 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.020775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3363423189 9.1523400655 2 0.5370261529 14.6132249783 3 0.7031184178 19.1328254131 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.715192651644074 @@ 2 2 -112.514508817602689 @@ 2 3 -112.348416552691958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4532 % Double Excitation Contribution : 3.5468 % ||T1||/||T2|| : 5.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.949551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074871 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.060901 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043667 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055560 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.042606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4067 % Double Excitation Contribution : 6.5933 % ||T1||/||T2|| : 3.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.933204 | | 2 1 | 1 5 | 21 | | 0.200914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.105872 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091051 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.102489 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.079605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193294 Printed all double excitations greater than 0.051355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2803 % Double Excitation Contribution : 3.7197 % ||T1||/||T2|| : 5.0876 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 | 26 | | 0.973022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.097705 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.048818 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.079714 | | 2 1 1 1 | 1 1 4 5 | 16 45 | 1688 | 0.041351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038573 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2469719768 6.7204493492 2 0.4722140033 12.8495966726 3 0.6738806082 18.3372241406 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.804562993758879 @@ 2 2 -112.579320967257672 @@ 2 3 -112.377654362366542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3388 % Double Excitation Contribution (+/-): 0.1793 % / 0.4819 % ||T1||/||T2|| : 12.2574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.977998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020666 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017459 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.024236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2504 % Double Excitation Contribution (+/-): 0.5130 % / 1.2366 % ||T1||/||T2|| : 7.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.972985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044778 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.041904 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049696 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.030758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9240 % Double Excitation Contribution (+/-): 0.2911 % / 0.7848 % ||T1||/||T2|| : 9.5885 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 | 26 | | 0.981190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.042979 | | 2 1 1 1 | 1 1 3 5 | 11 45 | (-) 1683 | -0.021602 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.032998 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.038716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020746 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3363423189 9.1523400655 2 0.5370261529 14.6132249783 3 0.7031184178 19.1328254131 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.715192651644074 @@ 3 2 -112.514508817602689 @@ 3 3 -112.348416552691972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4532 % Double Excitation Contribution : 3.5468 % ||T1||/||T2|| : 5.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.949551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.060901 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074871 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043667 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.042606 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.055560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4067 % Double Excitation Contribution : 6.5933 % ||T1||/||T2|| : 3.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.933204 | | 3 1 | 1 5 | 21 | | 0.200914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091051 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.105872 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079605 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.102489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193294 Printed all double excitations greater than 0.051355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2803 % Double Excitation Contribution : 3.7197 % ||T1||/||T2|| : 5.0876 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 | 28 | | 0.973022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.079714 | | 4 1 2 1 | 2 4 1 5 | 27 48 | 1813 | 0.041351 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.097705 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.048818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038573 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2469719768 6.7204493492 2 0.4722140033 12.8495966726 3 0.6738806082 18.3372241406 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.804562993758879 @@ 3 2 -112.579320967257672 @@ 3 3 -112.377654362366542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3388 % Double Excitation Contribution (+/-): 0.1793 % / 0.4819 % ||T1||/||T2|| : 12.2574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.977998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020666 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017459 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.024236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2504 % Double Excitation Contribution (+/-): 0.5130 % / 1.2366 % ||T1||/||T2|| : 7.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.972985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049696 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044778 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.030758 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.041904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9240 % Double Excitation Contribution (+/-): 0.2911 % / 0.7848 % ||T1||/||T2|| : 9.5885 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 | 28 | | 0.981190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.038716 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.042979 | | 1 1 3 1 | 5 4 1 5 | 32 48 | (-) 1818 | -0.021602 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.032998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020746 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022470675 10.9456995019 2 0.4144160506 11.2768343757 3 0.9041260322 24.6025208365 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.649287903007945 @@ 4 2 -112.637118919936484 @@ 4 3 -112.147408938332660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7714 % Double Excitation Contribution : 3.2286 % ||T1||/||T2|| : 5.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.685351 | | 3 2 | 1 1 | 11 | | -0.685344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.059371 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059370 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.059372 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.059371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1004 % Double Excitation Contribution : 3.8996 % ||T1||/||T2|| : 4.9643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.684070 | | 3 2 | 1 1 | 11 | | 0.684090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.069309 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.063427 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063424 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.069307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8425 % Double Excitation Contribution : 6.1575 % ||T1||/||T2|| : 3.9039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.676625 | | 3 2 | 2 1 | 12 | | 0.676640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.090549 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.089574 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.089572 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.090547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193745 Printed all double excitations greater than 0.049629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3716167402 10.1122058965 2 0.3994208463 10.8687941095 3 0.8988149249 24.4579982547 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.679918230333101 @@ 4 2 -112.652114124261928 @@ 4 3 -112.152720045650028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1272 % Double Excitation Contribution (+/-): 0.1856 % / 0.6872 % ||T1||/||T2|| : 10.6568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691551 | | 3 2 | 1 1 | 11 | | 0.691543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027453 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024519 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.024518 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8970 % Double Excitation Contribution (+/-): 0.2118 % / 0.8912 % ||T1||/||T2|| : 9.4691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.692801 | | 3 2 | 1 1 | 11 | | -0.692800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.032891 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.026949 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.026948 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2377 % Double Excitation Contribution (+/-): 0.3933 % / 1.3690 % ||T1||/||T2|| : 7.4663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.690912 | | 3 2 | 2 1 | 12 | | 0.690923 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.028052 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.043066 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.042542 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.028051 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.042540 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.043065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026550 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0515349705369061 Iter. 1: Coupled cluster CCSD energy : -113.0431009534080999 Iter. 2: Coupled cluster CCSD energy : -113.0504423198440946 Iter. 3: Coupled cluster CCSD energy : -113.0520294950457441 Iter. 4: Coupled cluster CCSD energy : -113.0521151111484528 Iter. 5: Coupled cluster CCSD energy : -113.0521489137583728 Iter. 6: Coupled cluster CCSD energy : -113.0521415048385308 Iter. 7: Coupled cluster CCSD energy : -113.0521402058207912 Iter. 8: Coupled cluster CCSD energy : -113.0521399072588764 Iter. 9: Coupled cluster CCSD energy : -113.0521397486822224 Iter. 10: Coupled cluster CCSD energy : -113.0521397317050543 Iter. 11: Coupled cluster CCSD energy : -113.0521397076397392 Iter. 12: Coupled cluster CCSD energy : -113.0521397100108345 CCSD energy converged to within 0.10D-07 is -113.052139710011 Final 2-norm of the CC vector function: 5.37771320D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0515349705 Total CCSD energy: -113.0521397100 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3968111914 10.7977817885 2 0.5548108630 15.0971715568 3 0.6148101932 16.7298363822 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.655328518592228 @@ 1 2 -112.497328847014984 @@ 1 3 -112.437329516854433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8934 % Double Excitation Contribution : 5.1066 % ||T1||/||T2|| : 4.3107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.678625 | | 3 3 | 1 1 | 61 | | 0.678625 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.093781 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.093781 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.049597 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.049597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1621 % Double Excitation Contribution : 5.8379 % ||T1||/||T2|| : 4.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.534138 | | 2 2 | 1 1 | 56 | | 0.554658 | | 3 3 | 1 1 | 61 | | 0.554658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.056441 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.053517 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.053517 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.077669 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.083774 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.077669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2066 % Double Excitation Contribution : 6.7934 % ||T1||/||T2|| : 3.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.788887 | | 2 2 | 1 1 | 56 | | -0.371367 | | 3 3 | 1 1 | 61 | | -0.371367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.095598 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055337 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055337 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.057522 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.059634 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.057522 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.052721 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.052721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.193087 Printed all double excitations greater than 0.052128 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3243639005 8.8263907204 2 0.3609652773 9.8223648475 3 0.5538850318 15.0719784084 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.727775809508145 @@ 1 2 -112.691174432695618 @@ 1 3 -112.498254678213186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1024 % Double Excitation Contribution (+/-): 0.4178 % / 0.4798 % ||T1||/||T2|| : 10.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.687962 | | 3 3 | 1 1 | 61 | | 0.687962 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8846 % Double Excitation Contribution (+/-): 0.1439 % / 0.9714 % ||T1||/||T2|| : 9.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690058 | | 3 3 | 1 1 | 61 | | -0.690058 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.063592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.2149 % / 1.3836 % ||T1||/||T2|| : 7.8459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.983162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.037553 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.038949 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028863 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.038949 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028863 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032421 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3337790085 9.0825888418 2 0.5305713677 14.4375813382 3 0.6945273121 18.8990495335 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.718360701502107 @@ 2 2 -112.521568342278798 @@ 2 3 -112.357612397923148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6030 % Double Excitation Contribution : 5.3970 % ||T1||/||T2|| : 4.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.944275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085805 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.056944 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.056465 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.093539 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.055247 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.046788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9341 % Double Excitation Contribution : 13.0659 % ||T1||/||T2|| : 2.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.908091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097432 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.073465 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.228589 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.117100 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.116461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.186477 Printed all double excitations greater than 0.072294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2372 % Double Excitation Contribution : 6.7628 % ||T1||/||T2|| : 3.7130 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 | 26 | | 0.956382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064049 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.112669 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.053417 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.072705 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.107773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193119 Printed all double excitations greater than 0.052011 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2458164616 6.6890061806 2 0.4726431231 12.8612736175 3 0.6550787526 17.8255996259 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.806323248453651 @@ 2 2 -112.579496586887089 @@ 2 3 -112.397060957368012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0395 % Double Excitation Contribution (+/-): 0.1583 % / 0.8021 % ||T1||/||T2|| : 10.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023636 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023852 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.036651 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.030270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0022 % Double Excitation Contribution (+/-): 0.3449 % / 1.6529 % ||T1||/||T2|| : 7.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.970350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045892 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.031582 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046588 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.053232 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.036720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5526 % Double Excitation Contribution (+/-): 6.3741 % / 35.0733 % ||T1||/||T2|| : 1.1886 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 | 26 | | 0.741110 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.344461 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.237165 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.431656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.153039 Printed all double excitations greater than 0.128759 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3337790085 9.0825888418 2 0.5305713677 14.4375813382 3 0.6945273121 18.8990495335 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.718360701502107 @@ 3 2 -112.521568342278798 @@ 3 3 -112.357612397923162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6030 % Double Excitation Contribution : 5.3970 % ||T1||/||T2|| : 4.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.944275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.056944 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085805 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.056465 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055247 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.093539 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.046788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9341 % Double Excitation Contribution : 13.0659 % ||T1||/||T2|| : 2.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.908091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.073465 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097432 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.117100 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.228589 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.116461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.186477 Printed all double excitations greater than 0.072294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2372 % Double Excitation Contribution : 6.7628 % ||T1||/||T2|| : 3.7130 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 | 28 | | 0.956382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064049 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.072705 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.112669 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.053417 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.107773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193119 Printed all double excitations greater than 0.052011 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2458164616 6.6890061806 2 0.4726431231 12.8612736175 3 0.6550787526 17.8255996259 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.806323248453651 @@ 3 2 -112.579496586887089 @@ 3 3 -112.397060957368012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0395 % Double Excitation Contribution (+/-): 0.1583 % / 0.8021 % ||T1||/||T2|| : 10.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023636 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023852 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.036651 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.030270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0022 % Double Excitation Contribution (+/-): 0.3449 % / 1.6529 % ||T1||/||T2|| : 7.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.970350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046588 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045892 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.053232 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.036720 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.031582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5526 % Double Excitation Contribution (+/-): 6.3741 % / 35.0733 % ||T1||/||T2|| : 1.1886 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 | 28 | | 0.741110 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.344461 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.237165 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.431656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.153039 Printed all double excitations greater than 0.128759 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3918421629 10.6625676440 2 0.3968111949 10.7977818846 3 0.7488339694 20.3768088504 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.660297547122738 @@ 4 2 -112.655328515062564 @@ 4 3 -112.303305740626143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1951 % Double Excitation Contribution : 4.8049 % ||T1||/||T2|| : 4.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678906 | | 3 2 | 1 1 | 11 | | -0.678906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078484 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.078484 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.078484 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.078484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6585 % Double Excitation Contribution : 7.3415 % ||T1||/||T2|| : 3.5526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.670586 | | 3 2 | 1 1 | 11 | | 0.670586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.098012 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.097690 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.087660 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.087660 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.097690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5476 % Double Excitation Contribution : 98.4524 % ||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 | 16 | | 0.048562 | | 3 2 | 1 1 | 11 | | 0.048562 | | 4 1 | 1 4 | 7 | | 0.034536 | | 4 1 | 1 5 | 9 | | -0.096680 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.263021 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.263021 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.863701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.024880 Printed all double excitations greater than 0.198446 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3609608669 9.8222448334 2 0.3830351591 10.4229168797 3 0.7048122935 19.1789181143 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.691178843131354 @@ 4 2 -112.669104550927926 @@ 4 3 -112.347327416511732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8845 % Double Excitation Contribution (+/-): 0.1440 % / 0.9715 % ||T1||/||T2|| : 9.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690058 | | 3 2 | 1 1 | 11 | | 0.690058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036040 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.027557 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027557 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1777 % Double Excitation Contribution (+/-): 0.1624 % / 1.6599 % ||T1||/||T2|| : 7.3400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689445 | | 3 2 | 1 1 | 11 | | -0.689445 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.051030 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.045781 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.031772 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031772 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.026999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0304 % Double Excitation Contribution (+/-): 6.9475 % / 91.0221 % ||T1||/||T2|| : 0.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.098400 | | 3 2 | 1 1 | 11 | | -0.098400 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.261834 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.243885 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.261834 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.818427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.028498 Printed all double excitations greater than 0.197959 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0521397100108345 Iter. 1: Coupled cluster CC3 energy : -113.0643621385040092 Iter. 2: Coupled cluster CC3 energy : -113.0634153128323760 Iter. 3: Coupled cluster CC3 energy : -113.0638476198974587 Iter. 4: Coupled cluster CC3 energy : -113.0639475597107264 Iter. 5: Coupled cluster CC3 energy : -113.0639443305504415 Iter. 6: Coupled cluster CC3 energy : -113.0639476417422742 Iter. 7: Coupled cluster CC3 energy : -113.0639480434415987 Iter. 8: Coupled cluster CC3 energy : -113.0639480966676160 Iter. 9: Coupled cluster CC3 energy : -113.0639481056500983 CC3 energy converged to within 0.10D-07 is -113.063948105650 Final 2-norm of the CC vector function: 4.26002563D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0521397100 Total CC3 energy: -113.0639481057 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.614810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3962676633 10.7829916351 2 0.5490953918 14.9416456746 3 0.6066835808 16.5087000108 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.667680442384324 @@ 1 2 -112.514852713834074 @@ 1 3 -112.457264524859809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9181 % Double Excitation Contribution : 6.0819 % ||T1||/||T2|| : 3.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675408 | | 3 3 | 1 1 | 61 | | 0.675408 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.103902 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.103902 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060165 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.060165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.193823 Printed all double excitations greater than 0.049323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4850 % Double Excitation Contribution : 7.5150 % ||T1||/||T2|| : 3.5081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.550552 | | 2 2 | 1 1 | 56 | | 0.539805 | | 3 3 | 1 1 | 61 | | 0.539805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.061486 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061730 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061730 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.091219 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.102647 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.091219 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.058997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192338 Printed all double excitations greater than 0.054827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1475 % Double Excitation Contribution : 8.8525 % ||T1||/||T2|| : 3.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.792153 | | 2 2 | 1 1 | 56 | | -0.355892 | | 3 3 | 1 1 | 61 | | -0.355892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.101424 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063270 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063270 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068279 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.071613 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.068279 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.074334 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190942 Printed all double excitations greater than 0.059506 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= 0.606684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396287 10.783518 2 0.549104 14.941888 3 0.606704 16.509247 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 -112.457244429216118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9211 % Double Excitation Contribution : 6.0789 % ||T1||/||T2|| : 3.9307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675419 | | 3 3 | 1 1 | 61 | | 0.675419 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.103870 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.103870 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060146 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.060146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193826 Printed all double excitations greater than 0.049311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4902 % Double Excitation Contribution : 7.5098 % ||T1||/||T2|| : 3.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.550194 | | 2 2 | 1 1 | 56 | | 0.540001 | | 3 3 | 1 1 | 61 | | 0.540001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.061433 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061686 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061686 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.091197 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.102586 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.091197 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.059003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192344 Printed all double excitations greater than 0.054808 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 : 91.1532 % Double Excitation Contribution : 8.8468 % ||T1||/||T2|| : 3.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.792361 | | 2 2 | 1 1 | 56 | | -0.355716 | | 3 3 | 1 1 | 61 | | -0.355716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.101427 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063287 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063287 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068209 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.071513 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.068209 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.074302 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190948 Printed all double excitations greater than 0.059487 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= 0.549104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396426 10.787291 2 0.549158 14.943348 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.514790152082753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9528 % Double Excitation Contribution : 6.0472 % ||T1||/||T2|| : 3.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675531 | | 3 3 | 1 1 | 61 | | 0.675531 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.103514 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.103514 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059835 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.059835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5424 % Double Excitation Contribution : 7.4576 % ||T1||/||T2|| : 3.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.547759 | | 2 2 | 1 1 | 56 | | 0.541414 | | 3 3 | 1 1 | 61 | | 0.541414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.061072 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061351 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061351 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.090877 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.101930 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.090877 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.058832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192398 Printed all double excitations greater than 0.054617 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396769 10.796627 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396768 10.796616 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 -112.667179745131492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0270 % Double Excitation Contribution : 5.9730 % ||T1||/||T2|| : 3.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675794 | | 3 3 | 1 1 | 61 | | 0.675794 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.102706 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.102706 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059057 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.059057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048880 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.553885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3281878150 8.9304447262 2 0.3632874626 9.8855547240 3 0.5461677041 14.8619792394 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.735760290679963 @@ 1 2 -112.700660643030588 @@ 1 3 -112.517780401547952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9307 % Double Excitation Contribution (+/-): 0.5448 % / 0.5245 % ||T1||/||T2|| : 9.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.687764 | | 3 3 | 1 1 | 61 | | 0.687764 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.056117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.1546 % / 1.1907 % ||T1||/||T2|| : 8.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689528 | | 3 3 | 1 1 | 61 | | -0.689528 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.074311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0693 % Double Excitation Contribution (+/-): 0.2433 % / 1.6874 % ||T1||/||T2|| : 7.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.981676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.039138 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043455 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.031658 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043455 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.031658 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.038047 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.038047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027790 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= 0.546168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328176 8.930133 2 0.363281 9.885375 3 0.546194 14.862691 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 -112.517754250826457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9307 % Double Excitation Contribution (+/-): 0.5448 % / 0.5245 % ||T1||/||T2|| : 9.6188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.687763 | | 3 3 | 1 1 | 61 | | 0.687763 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.056117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.1546 % / 1.1907 % ||T1||/||T2|| : 8.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689528 | | 3 3 | 1 1 | 61 | | -0.689528 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.074311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0693 % Double Excitation Contribution (+/-): 0.2433 % / 1.6874 % ||T1||/||T2|| : 7.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.981676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.039138 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043455 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.031658 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043455 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.031658 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.038047 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.038047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027790 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= 0.363281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328144 8.929246 2 0.363403 9.888693 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= 0.363403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328144 8.929250 2 0.363403 9.888696 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 -112.700545218258682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9480 % Double Excitation Contribution (+/-): 0.5297 % / 0.5223 % ||T1||/||T2|| : 9.6982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.687806 | | 3 3 | 1 1 | 61 | | 0.687806 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.055008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6772 % Double Excitation Contribution (+/-): 0.1539 % / 1.1689 % ||T1||/||T2|| : 8.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689596 | | 3 3 | 1 1 | 61 | | -0.689596 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.073185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023003 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328146 8.929298 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 -112.735802443752533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9505 % Double Excitation Contribution (+/-): 0.5277 % / 0.5218 % ||T1||/||T2|| : 9.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.687813 | | 3 3 | 1 1 | 61 | | 0.687813 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.054879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020490 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.694527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3291748343 8.9573028876 2 0.5211608970 14.1815094048 3 0.6835954355 18.6015780401 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.734773271380064 @@ 2 2 -112.542787208602860 @@ 2 3 -112.380352670129412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3354 % Double Excitation Contribution : 6.6646 % ||T1||/||T2|| : 3.7423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098687 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067975 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059697 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.109435 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.065566 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.057172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8539 % Double Excitation Contribution : 21.1461 % ||T1||/||T2|| : 1.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.137229 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.107840 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.295312 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154681 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.159254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.177599 Printed all double excitations greater than 0.091970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5056 % Double Excitation Contribution : 72.4944 % ||T1||/||T2|| : 0.6160 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 | 26 | | 0.424271 | | 2 1 | 1 4 | 16 | | -0.235313 | | 2 1 | 1 5 | 21 | | -0.124982 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.408602 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.175760 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.336916 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.569758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.104892 Printed all double excitations greater than 0.170287 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= 0.683595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329222 8.958575 2 0.521214 14.182949 3 0.683777 18.606528 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= 0.683777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329221 8.958555 2 0.521213 14.182927 3 0.683775 18.606459 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.380173292966504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3406 % Double Excitation Contribution : 6.6594 % ||T1||/||T2|| : 3.7438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098624 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067914 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059690 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.109387 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.065544 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.057127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193226 Printed all double excitations greater than 0.051612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8977 % Double Excitation Contribution : 21.1023 % ||T1||/||T2|| : 1.9336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.868125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.136942 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.107574 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.295045 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154495 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.159105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.177649 Printed all double excitations greater than 0.091874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8931 % Double Excitation Contribution : 72.1069 % ||T1||/||T2|| : 0.6220 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 | 26 | | 0.430013 | | 2 1 | 1 4 | 16 | | -0.233762 | | 2 1 | 1 5 | 21 | | -0.124038 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.406786 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.175726 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.336803 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.567863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.105628 Printed all double excitations greater than 0.169832 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= 0.521213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329866 8.976103 2 0.521970 14.203514 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= 0.521970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329863 8.976033 2 0.521967 14.203438 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 -112.541981335219148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4153 % Double Excitation Contribution : 6.5847 % ||T1||/||T2|| : 3.7665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.097744 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067046 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059542 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.108718 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.065203 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.056529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193303 Printed all double excitations greater than 0.051321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5022 % Double Excitation Contribution : 20.4978 % ||T1||/||T2|| : 1.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.871174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.133012 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103942 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.291239 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.151799 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.157079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.178328 Printed all double excitations greater than 0.090549 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330526 8.994066 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330524 8.994013 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 -112.733424202728770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4927 % Double Excitation Contribution : 6.5073 % ||T1||/||T2|| : 3.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096841 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066189 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059383 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.108004 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.064841 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.055877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193383 Printed all double excitations greater than 0.051019 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.655079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2416627819 6.5759788079 2 0.4717372621 12.8366238863 3 0.5955832408 16.2066443945 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.822285323736651 @@ 2 2 -112.592210843506734 @@ 2 3 -112.468364864848510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8136 % Double Excitation Contribution (+/-): 0.1953 % / 0.9911 % ||T1||/||T2|| : 9.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027395 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025208 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.023239 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044812 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.037506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7112 % Double Excitation Contribution (+/-): 0.5763 % / 2.7125 % ||T1||/||T2|| : 5.4228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.061934 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.045274 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065339 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.075745 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.055948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5913 % Double Excitation Contribution (+/-): 14.7880 % / 76.6206 % ||T1||/||T2|| : 0.3066 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 | 26 | | 0.131757 | | 1 2 | 5 1 | 30 | | 0.065250 | | 2 1 | 1 3 | 11 | | -0.062417 | | 2 1 | 1 4 | 16 | | 0.170587 | | 2 1 | 1 5 | 21 | | 0.141210 | | 4 3 | 1 1 | 37 | | -0.065250 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486850 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.365868 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.665640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.058622 Printed all double excitations greater than 0.191216 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= 0.595583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241919 6.582944 2 0.471785 12.837935 3 0.596734 16.237966 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= 0.596734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241915 6.582837 2 0.471792 12.838105 3 0.596713 16.237397 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.467234738536860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8180 % Double Excitation Contribution (+/-): 0.1945 % / 0.9875 % ||T1||/||T2|| : 9.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027310 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025187 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.023164 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044689 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.037366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7590 % Double Excitation Contribution (+/-): 0.5659 % / 2.6752 % ||T1||/||T2|| : 5.4639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.061314 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044668 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.064628 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.075123 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.055491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5775 % Double Excitation Contribution (+/-): 14.7813 % / 76.6412 % ||T1||/||T2|| : 0.3063 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 | 26 | | 0.134208 | | 1 2 | 5 1 | 30 | | 0.065361 | | 2 1 | 1 3 | 11 | | -0.062615 | | 2 1 | 1 4 | 16 | | 0.168618 | | 2 1 | 1 5 | 21 | | 0.140429 | | 4 3 | 1 1 | 37 | | -0.065361 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486822 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.365740 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.665669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.058575 Printed all double excitations greater than 0.191230 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= 0.471792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242409 6.596289 2 0.471898 12.840992 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= 0.471898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242409 6.596281 2 0.471898 12.841007 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 -112.592049772052832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8265 % Double Excitation Contribution (+/-): 0.1933 % / 0.9803 % ||T1||/||T2|| : 9.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027148 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025152 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.023052 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044423 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.037118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8479 % Double Excitation Contribution (+/-): 0.5476 % / 2.6045 % ||T1||/||T2|| : 5.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.963881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.060168 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.043556 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.063310 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.073845 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.054681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035508 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243196 6.617702 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243194 6.617651 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 -112.820753916451537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8412 % Double Excitation Contribution (+/-): 0.1911 % / 0.9677 % ||T1||/||T2|| : 9.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026869 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025101 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022850 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.043986 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.036608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021529 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.694527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3291748343 8.9573028876 2 0.5211608970 14.1815094048 3 0.6835954355 18.6015780401 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.734773271380064 @@ 3 2 -112.542787208602860 @@ 3 3 -112.380352670129412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3354 % Double Excitation Contribution : 6.6646 % ||T1||/||T2|| : 3.7423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067975 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098687 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059697 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.065566 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.109435 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.057172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8539 % Double Excitation Contribution : 21.1461 % ||T1||/||T2|| : 1.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.107840 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.137229 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154681 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.295312 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.159254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.177599 Printed all double excitations greater than 0.091970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5056 % Double Excitation Contribution : 72.4944 % ||T1||/||T2|| : 0.6160 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 | 28 | | 0.424271 | | 3 1 | 1 4 | 16 | | -0.235313 | | 3 1 | 1 5 | 21 | | -0.124982 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175760 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.408602 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.569758 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.336916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.104892 Printed all double excitations greater than 0.170287 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= 0.683595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329222 8.958575 2 0.521214 14.182949 3 0.683777 18.606528 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= 0.683777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329221 8.958555 2 0.521213 14.182927 3 0.683775 18.606459 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.380173292966504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3406 % Double Excitation Contribution : 6.6594 % ||T1||/||T2|| : 3.7438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067914 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098624 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059690 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.065544 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.109387 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.057127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193226 Printed all double excitations greater than 0.051612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8977 % Double Excitation Contribution : 21.1023 % ||T1||/||T2|| : 1.9336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.868125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.107574 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.136942 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154495 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.295045 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.159105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.177649 Printed all double excitations greater than 0.091874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8931 % Double Excitation Contribution : 72.1069 % ||T1||/||T2|| : 0.6220 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 | 28 | | 0.430013 | | 3 1 | 1 4 | 16 | | -0.233762 | | 3 1 | 1 5 | 21 | | -0.124038 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175726 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.406786 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.567863 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.336803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.105628 Printed all double excitations greater than 0.169832 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= 0.521213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329866 8.976103 2 0.521970 14.203514 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= 0.521970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329863 8.976033 2 0.521967 14.203438 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 -112.541981335219148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4153 % Double Excitation Contribution : 6.5847 % ||T1||/||T2|| : 3.7665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067046 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.097744 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059542 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.065203 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.108718 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.056529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193303 Printed all double excitations greater than 0.051321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5022 % Double Excitation Contribution : 20.4978 % ||T1||/||T2|| : 1.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.871174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103942 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.133012 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151799 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.291239 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.157079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.178328 Printed all double excitations greater than 0.090549 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330526 8.994066 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330524 8.994013 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 -112.733424202728770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4927 % Double Excitation Contribution : 6.5073 % ||T1||/||T2|| : 3.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066189 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096841 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059383 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.064841 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.108004 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.055877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193383 Printed all double excitations greater than 0.051019 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.655079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2416627819 6.5759788079 2 0.4717372621 12.8366238863 3 0.5955832408 16.2066443945 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.822285323736651 @@ 3 2 -112.592210843506734 @@ 3 3 -112.468364864848525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8136 % Double Excitation Contribution (+/-): 0.1953 % / 0.9911 % ||T1||/||T2|| : 9.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027395 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025208 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044812 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.023239 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.037506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7112 % Double Excitation Contribution (+/-): 0.5763 % / 2.7125 % ||T1||/||T2|| : 5.4228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065339 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.061934 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.075745 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.055948 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.045274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5913 % Double Excitation Contribution (+/-): 14.7880 % / 76.6206 % ||T1||/||T2|| : 0.3066 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 | 28 | | 0.131757 | | 1 3 | 5 1 | 32 | | -0.065250 | | 3 1 | 1 3 | 11 | | -0.062417 | | 3 1 | 1 4 | 16 | | 0.170587 | | 3 1 | 1 5 | 21 | | 0.141210 | | 4 2 | 1 1 | 26 | | -0.065250 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486850 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.365868 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.665640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.058622 Printed all double excitations greater than 0.191216 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= 0.595583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241919 6.582944 2 0.471785 12.837935 3 0.596734 16.237966 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= 0.596734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241915 6.582837 2 0.471792 12.838105 3 0.596713 16.237397 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.467234738536860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8180 % Double Excitation Contribution (+/-): 0.1945 % / 0.9875 % ||T1||/||T2|| : 9.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027310 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025187 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044689 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.023164 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.037366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7590 % Double Excitation Contribution (+/-): 0.5659 % / 2.6752 % ||T1||/||T2|| : 5.4639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.064628 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.061314 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.075123 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.055491 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5775 % Double Excitation Contribution (+/-): 14.7813 % / 76.6412 % ||T1||/||T2|| : 0.3063 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 | 28 | | 0.134208 | | 1 3 | 5 1 | 32 | | -0.065361 | | 3 1 | 1 3 | 11 | | -0.062615 | | 3 1 | 1 4 | 16 | | 0.168618 | | 3 1 | 1 5 | 21 | | 0.140429 | | 4 2 | 1 1 | 26 | | -0.065361 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486822 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.365740 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.665669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.058575 Printed all double excitations greater than 0.191230 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= 0.471792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242409 6.596289 2 0.471898 12.840992 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= 0.471898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242409 6.596281 2 0.471898 12.841007 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 -112.592049772052832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8265 % Double Excitation Contribution (+/-): 0.1933 % / 0.9803 % ||T1||/||T2|| : 9.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027148 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025152 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044423 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.023052 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.037118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8479 % Double Excitation Contribution (+/-): 0.5476 % / 2.6045 % ||T1||/||T2|| : 5.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.963881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.063310 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.060168 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.073845 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.054681 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.043556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035508 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243196 6.617702 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243194 6.617651 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 -112.820753916451537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8412 % Double Excitation Contribution (+/-): 0.1911 % / 0.9677 % ||T1||/||T2|| : 9.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026869 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025101 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043986 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022850 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.036608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021529 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.748834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3919543641 10.6656207931 2 0.3959175570 10.7734647582 3 0.6664487635 18.1349933594 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.671993741592530 @@ 4 2 -112.668030548681045 @@ 4 3 -112.397499342165943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0206 % Double Excitation Contribution : 5.9794 % ||T1||/||T2|| : 3.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674925 | | 3 2 | 1 1 | 11 | | -0.674925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.091706 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.091706 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.091706 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193928 Printed all double excitations greater than 0.048905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664839 | | 3 2 | 1 1 | 11 | | 0.664839 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.120144 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.109142 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.097187 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097187 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.109142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6057 % Double Excitation Contribution : 98.3943 % ||T1||/||T2|| : 0.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.065080 | | 3 2 | 1 1 | 11 | | 0.065080 | | 4 1 | 1 4 | 7 | | 0.033109 | | 4 1 | 1 5 | 9 | | -0.078391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.294283 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.294283 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.025344 Printed all double excitations greater than 0.198388 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= 0.666449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392087 10.669243 2 0.396137 10.779434 3 0.668870 18.200866 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= 0.668870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392083 10.669130 2 0.396131 10.779261 3 0.668801 18.198991 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.395147456283354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0747 % Double Excitation Contribution : 5.9253 % ||T1||/||T2|| : 3.9846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675114 | | 3 2 | 1 1 | 11 | | -0.675114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.091100 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.091100 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.091100 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193984 Printed all double excitations greater than 0.048684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0799 % Double Excitation Contribution : 8.9201 % ||T1||/||T2|| : 3.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.665126 | | 3 2 | 1 1 | 11 | | 0.665126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.119152 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.108574 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096722 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096722 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190872 Printed all double excitations greater than 0.059733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5872 % Double Excitation Contribution : 98.4128 % ||T1||/||T2|| : 0.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.064144 | | 3 2 | 1 1 | 11 | | 0.064144 | | 4 1 | 1 4 | 7 | | 0.033227 | | 4 1 | 1 5 | 9 | | -0.078789 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.293974 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.293974 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.025197 Printed all double excitations greater than 0.198406 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= 0.396131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392490 10.680198 2 0.396768 10.796603 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= 0.396768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392489 10.680173 2 0.396767 10.796566 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 -112.667181594561924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2252 % Double Excitation Contribution : 5.7748 % ||T1||/||T2|| : 4.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675651 | | 3 2 | 1 1 | 11 | | -0.675651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.089406 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.089406 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.089406 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.089406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3020 % Double Excitation Contribution : 8.6980 % ||T1||/||T2|| : 3.2399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.665930 | | 3 2 | 1 1 | 11 | | 0.665930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.116340 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.106975 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.095460 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.095460 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.106975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392495 10.680340 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 -112.671452809468164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2252 % Double Excitation Contribution : 5.7748 % ||T1||/||T2|| : 4.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.675651 | | 3 2 | 1 1 | 11 | | -0.675651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.089406 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.089406 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.089406 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.089406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048061 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.704812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3631994264 9.8831591372 2 0.3824838903 10.4079160935 3 0.6193116809 16.8523280935 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.700748679229932 @@ 4 2 -112.681464215334969 @@ 4 3 -112.444636424793998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.1551 % / 1.2112 % ||T1||/||T2|| : 8.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689460 | | 3 2 | 1 1 | 11 | | 0.689460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042732 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.032635 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.032635 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7047 % Double Excitation Contribution (+/-): 0.1822 % / 2.1131 % ||T1||/||T2|| : 6.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688063 | | 3 2 | 1 1 | 11 | | -0.688063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.064354 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.052361 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035682 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035682 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5401 % Double Excitation Contribution (+/-): 7.9969 % / 88.4629 % ||T1||/||T2|| : 0.1916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.129894 | | 3 2 | 1 1 | 11 | | -0.129894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.292930 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263978 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.292930 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.789587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.037630 Printed all double excitations greater than 0.196428 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= 0.619312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363246 9.884439 2 0.382682 10.413310 3 0.621890 16.922475 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= 0.621890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363249 9.884505 2 0.382682 10.413311 3 0.621814 16.920423 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.442133973374297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6458 % Double Excitation Contribution (+/-): 0.1547 % / 1.1995 % ||T1||/||T2|| : 8.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689495 | | 3 2 | 1 1 | 11 | | 0.689495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042421 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.032349 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.032349 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7285 % Double Excitation Contribution (+/-): 0.1816 % / 2.0899 % ||T1||/||T2|| : 6.5593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688142 | | 3 2 | 1 1 | 11 | | -0.688142 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.063734 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.052022 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035426 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035426 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4420 % Double Excitation Contribution (+/-): 7.9780 % / 88.5800 % ||T1||/||T2|| : 0.1888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.128102 | | 3 2 | 1 1 | 11 | | -0.128102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.292384 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263617 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.292384 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.790367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.037105 Printed all double excitations greater than 0.196528 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= 0.382682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363390 9.888355 2 0.383174 10.426694 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= 0.383174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363391 9.888365 2 0.383174 10.426696 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 -112.680774074235217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6751 % Double Excitation Contribution (+/-): 0.1539 % / 1.1710 % ||T1||/||T2|| : 8.6300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689589 | | 3 2 | 1 1 | 11 | | 0.689589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041633 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031658 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031658 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.041633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7852 % Double Excitation Contribution (+/-): 0.1800 % / 2.0348 % ||T1||/||T2|| : 6.6446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688332 | | 3 2 | 1 1 | 11 | | -0.688332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.062235 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.051194 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.034868 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.034868 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029764 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363405 9.888756 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 -112.700542990679537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.1538 % / 1.1694 % ||T1||/||T2|| : 8.6357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689595 | | 3 2 | 1 1 | 11 | | 0.689595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041594 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031622 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031622 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.041594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023006 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7505385464 Total MP2 energy: -113.0448382234 Total CC2 energy: -113.0515349705 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4144170 | 11.27686 | 90954.012 | 97.16 | | ^1A1 | 2 | 0.5469625 | 14.88361 | 120044.393 | 95.40 | | ^1A1 | 3 | 0.6133647 | 16.69050 | 134617.988 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3367614 | 9.16374 | 73910.579 | 99.24 | | ^3A1 | 2 | 0.3716189 | 10.11226 | 81560.913 | 99.13 | | ^3A1 | 3 | 0.5553232 | 15.11111 | 121879.359 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3363423 | 9.15234 | 73818.606 | 96.45 | | ^1B1 | 2 | 0.5370262 | 14.61322 | 117863.616 | 93.41 | | ^1B1 | 3 | 0.7031184 | 19.13283 | 154316.654 | 96.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2469720 | 6.72045 | 54204.083 | 99.34 | | ^3B1 | 2 | 0.4722140 | 12.84960 | 103638.993 | 98.25 | | ^3B1 | 3 | 0.6738806 | 18.33722 | 147899.697 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3363423 | 9.15234 | 73818.606 | 96.45 | | ^1B2 | 2 | 0.5370262 | 14.61322 | 117863.616 | 93.41 | | ^1B2 | 3 | 0.7031184 | 19.13283 | 154316.654 | 96.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2469720 | 6.72045 | 54204.083 | 99.34 | | ^3B2 | 2 | 0.4722140 | 12.84960 | 103638.993 | 98.25 | | ^3B2 | 3 | 0.6738806 | 18.33722 | 147899.697 | 98.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4022471 | 10.94570 | 88283.026 | 96.77 | | ^1A2 | 2 | 0.4144161 | 11.27683 | 90953.809 | 96.10 | | ^1A2 | 3 | 0.9041260 | 24.60252 | 198432.726 | 93.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3716167 | 10.11221 | 81560.446 | 99.13 | | ^3A2 | 2 | 0.3994208 | 10.86879 | 87662.742 | 98.90 | | ^3A2 | 3 | 0.8988149 | 24.45800 | 197267.072 | 98.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6371179958 2 ^1A1 -112.5045724679 3 ^1A1 -112.4381702818 1 ^3A1 -112.7147735911 2 ^3A1 -112.6799161034 3 ^3A1 -112.4962117438 1 ^1B1 -112.7151926516 2 ^1B1 -112.5145088176 3 ^1B1 -112.3484165527 1 ^3B1 -112.8045629938 2 ^3B1 -112.5793209673 3 ^3B1 -112.3776543624 1 ^1B2 -112.7151926516 2 ^1B2 -112.5145088176 3 ^1B2 -112.3484165527 1 ^3B2 -112.8045629938 2 ^3B2 -112.5793209673 3 ^3B2 -112.3776543624 1 ^1A2 -112.6492879030 2 ^1A2 -112.6371189199 3 ^1A2 -112.1474089383 1 ^3A2 -112.6799182303 2 ^3A2 -112.6521141243 3 ^3A2 -112.1527200457 Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0515349705 Total CCSD energy: -113.0521397100 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3968112 | 10.79778 | 87089.989 | 94.89 | | ^1A1 | 2 | 0.5548109 | 15.09717 | 121766.909 | 94.16 | | ^1A1 | 3 | 0.6148102 | 16.72984 | 134935.239 | 93.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3243639 | 8.82639 | 71189.647 | 99.10 | | ^3A1 | 2 | 0.3609653 | 9.82236 | 79222.720 | 98.88 | | ^3A1 | 3 | 0.5538850 | 15.07198 | 121563.712 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3337790 | 9.08259 | 73256.024 | 94.60 | | ^1B1 | 2 | 0.5305714 | 14.43758 | 116446.954 | 86.93 | | ^1B1 | 3 | 0.6945273 | 18.89905 | 152431.124 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2458165 | 6.68901 | 53950.477 | 99.04 | | ^3B1 | 2 | 0.4726431 | 12.86127 | 103733.174 | 98.00 | | ^3B1 | 3 | 0.6550788 | 17.82560 | 143773.166 | 58.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3337790 | 9.08259 | 73256.024 | 94.60 | | ^1B2 | 2 | 0.5305714 | 14.43758 | 116446.954 | 86.93 | | ^1B2 | 3 | 0.6945273 | 18.89905 | 152431.124 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2458165 | 6.68901 | 53950.477 | 99.04 | | ^3B2 | 2 | 0.4726431 | 12.86127 | 103733.174 | 98.00 | | ^3B2 | 3 | 0.6550788 | 17.82560 | 143773.166 | 58.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3918422 | 10.66257 | 85999.413 | 95.20 | | ^1A2 | 2 | 0.3968112 | 10.79778 | 87089.990 | 92.66 | | ^1A2 | 3 | 0.7488340 | 20.37681 | 164350.058 | 1.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3609609 | 9.82224 | 79221.752 | 98.88 | | ^3A2 | 2 | 0.3830352 | 10.42292 | 84066.500 | 98.18 | | ^3A2 | 3 | 0.7048123 | 19.17892 | 154688.417 | 2.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6553285186 2 ^1A1 -112.4973288470 3 ^1A1 -112.4373295169 1 ^3A1 -112.7277758095 2 ^3A1 -112.6911744327 3 ^3A1 -112.4982546782 1 ^1B1 -112.7183607015 2 ^1B1 -112.5215683423 3 ^1B1 -112.3576123979 1 ^3B1 -112.8063232485 2 ^3B1 -112.5794965869 3 ^3B1 -112.3970609574 1 ^1B2 -112.7183607015 2 ^1B2 -112.5215683423 3 ^1B2 -112.3576123979 1 ^3B2 -112.8063232485 2 ^3B2 -112.5794965869 3 ^3B2 -112.3970609574 1 ^1A2 -112.6602975471 2 ^1A2 -112.6553285151 3 ^1A2 -112.3033057406 1 ^3A2 -112.6911788431 2 ^3A2 -112.6691045509 3 ^3A2 -112.3473274165 Total SCF energy: -112.7505385464 Total RSTAR energy: -113.0521397100 Total CC3 energy: -113.0639481057 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3967684 | 10.79662 | 87080.589 | 94.03 | | ^1A1 | 2 | 0.5491580 | 14.94335 | 120526.238 | 92.54 | | ^1A1 | 3 | 0.6067037 | 16.50925 | 133156.065 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3281457 | 8.92930 | 72019.648 | 98.95 | | ^3A1 | 2 | 0.3634029 | 9.88870 | 79757.714 | 98.68 | | ^3A1 | 3 | 0.5461939 | 14.86269 | 119875.694 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3305239 | 8.99401 | 72541.611 | 93.49 | | ^1B1 | 2 | 0.5219668 | 14.20344 | 114558.463 | 79.50 | | ^1B1 | 3 | 0.6837748 | 18.60646 | 150071.224 | 27.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2431942 | 6.61765 | 53374.955 | 98.84 | | ^3B1 | 2 | 0.4718983 | 12.84101 | 103569.712 | 96.85 | | ^3B1 | 3 | 0.5967134 | 16.23740 | 130963.445 | 8.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3305239 | 8.99401 | 72541.611 | 93.49 | | ^1B2 | 2 | 0.5219668 | 14.20344 | 114558.463 | 79.50 | | ^1B2 | 3 | 0.6837748 | 18.60646 | 150071.224 | 27.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2431942 | 6.61765 | 53374.955 | 98.84 | | ^3B2 | 2 | 0.4718983 | 12.84101 | 103569.712 | 96.85 | | ^3B2 | 3 | 0.5967134 | 16.23740 | 130963.445 | 8.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3924953 | 10.68034 | 86142.760 | 94.23 | | ^1A2 | 2 | 0.3967665 | 10.79657 | 87080.183 | 91.30 | | ^1A2 | 3 | 0.6688006 | 18.19899 | 146784.775 | 1.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3634051 | 9.88876 | 79758.203 | 98.68 | | ^3A2 | 2 | 0.3831740 | 10.42670 | 84096.979 | 97.79 | | ^3A2 | 3 | 0.6218141 | 16.92042 | 136472.426 | 3.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6671797451 2 ^1A1 -112.5147901521 3 ^1A1 -112.4572444292 1 ^3A1 -112.7358024438 2 ^3A1 -112.7005452183 3 ^3A1 -112.5177542508 1 ^1B1 -112.7334242027 2 ^1B1 -112.5419813352 3 ^1B1 -112.3801732930 1 ^3B1 -112.8207539165 2 ^3B1 -112.5920497721 3 ^3B1 -112.4672347385 1 ^1B2 -112.7334242027 2 ^1B2 -112.5419813352 3 ^1B2 -112.3801732930 1 ^3B2 -112.8207539165 2 ^3B2 -112.5920497721 3 ^3B2 -112.4672347385 1 ^1A2 -112.6714528095 2 ^1A2 -112.6671815946 3 ^1A2 -112.3951474563 1 ^3A2 -112.7005429907 2 ^3A2 -112.6807740742 3 ^3A2 -112.4421339734 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1500.553 198.415 Date and time (Linux) : Wed Oct 9 14:40:16 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 1 second Total wall time used in DALTON: 3 minutes 19 seconds Date and time (Linux) : Wed Oct 9 14:40:16 2019 Host name : nazare066.cluster