************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:39:39 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 0.85729855 Isotope 1 6 : 0.00000000 0.00000000 -1.14270145 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 -1.1427014513 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.679736 0.000000 1.000000 0.000000 IC 7.679736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65806.82 MHz ( 2.195079 cm-1) @ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011 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: 0.10 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.687481 -11.353976 -1.608898 -0.793453 -0.442615 -0.118477 Huckel EWMO eigenvalues for symmetry : 2 -0.731716 -0.291384 Huckel EWMO eigenvalues for symmetry : 3 -0.731716 -0.291384 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:39 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.421758472 2.36D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.006192 @ MULPOP C 0.14; O -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.728770342 4.74D-01 -3.07D-01 5 1 1 0 Virial theorem: -V/T = 1.993687 @ MULPOP C 0.01; O -0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.741169518 1.10D-01 -1.24D-02 5 1 1 0 Virial theorem: -V/T = 1.998601 @ MULPOP C 0.01; O -0.01; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.742132364 5.41D-02 -9.63D-04 5 1 1 0 Virial theorem: -V/T = 1.997686 @ MULPOP C 0.03; O -0.03; ----------------------------------------------------------------------------- @ 5 -112.742261234 1.10D-02 -1.29D-04 5 1 1 0 Virial theorem: -V/T = 1.998197 @ MULPOP C 0.01; O -0.01; ----------------------------------------------------------------------------- @ 6 -112.742268644 1.56D-03 -7.41D-06 5 1 1 0 Virial theorem: -V/T = 1.998111 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 7 -112.742268775 2.02D-04 -1.31D-07 5 1 1 0 Virial theorem: -V/T = 1.998120 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 8 -112.742268778 3.20D-05 -3.18D-09 5 1 1 0 Virial theorem: -V/T = 1.998121 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 9 -112.742268778 3.64D-06 -9.70D-11 5 1 1 0 Virial theorem: -V/T = 1.998121 @ MULPOP C 0.02; O -0.02; ----------------------------------------------------------------------------- @ 10 -112.742268778 4.15D-07 -1.45D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.742268777981 4.15D-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 -20.66873089 -11.33885037 -1.57253863 -0.80888778 -0.53945768 0.38376694 0.65886483 1.01420059 1.16519511 1.34537677 1.84481777 2.43481117 2.71956969 2.94988928 3.97230780 6.10011444 2 B1 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290 3.49785150 3 B2 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290 3.49785150 4 A2 1.34537677 2.94988928 E(LUMO) : 0.18429330 au (symmetry 2) - E(HOMO) : -0.53945768 au (symmetry 1) ------------------------------------------ gap : 0.72375099 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.742268777981 @ Nuclear repulsion: 24.000000000000 @ Electronic energy: -136.742268777981 @ Final gradient norm: 0.000000414919 Date and time (Linux) : Wed Oct 9 14:39:39 2019 Host name : nazare087.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 -0.0001 1.0008 -0.0220 0.0032 -0.0077 -0.0593 0.4942 2 C :s -0.0004 0.0077 0.4544 0.5316 0.6030 -0.1659 2.1547 3 C :s 0.0013 0.0006 -0.1855 -0.2096 0.2525 1.9225 -3.1372 4 C :pz -0.0008 0.0058 0.3441 0.2163 -0.6697 0.1123 -0.7809 5 C :pz 0.0009 -0.0018 -0.1465 -0.1380 0.1464 1.7218 0.7885 6 C :dxx 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617 7 C :dyy 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617 8 C :dzz -0.0004 -0.0000 0.0268 0.0097 -0.0204 0.0146 0.1750 9 O :s 1.0008 -0.0006 -0.0122 -0.0027 0.0004 0.0722 -0.0226 10 O :s 0.0055 0.0016 0.8114 -0.4715 -0.0941 -0.1546 -0.0145 11 O :s -0.0027 -0.0053 -0.1695 -0.1431 0.0307 -1.9918 0.2579 12 O :pz -0.0028 -0.0014 -0.2647 -0.7655 0.3160 0.0432 0.1833 13 O :pz 0.0019 0.0027 0.1049 0.0895 -0.0292 0.4993 -0.2398 14 O :dxx -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058 15 O :dyy -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058 16 O :dzz -0.0003 0.0004 0.0180 0.0177 -0.0107 -0.0014 -0.0033 Orbital 8 9 10 11 12 13 14 1 C :s 0.5303 0.2363 0.0000 -0.2717 0.0290 -0.0269 0.0000 2 C :s 2.0068 1.2157 0.0000 -1.1198 -1.0341 1.5851 0.0000 3 C :s -0.8364 -1.3806 -0.0000 -1.5866 0.1542 0.0626 -0.0000 4 C :pz 0.7996 1.0874 0.0000 -0.7278 -0.6151 -1.1521 -0.0000 5 C :pz -0.2379 -1.1345 -0.0000 -1.0993 0.2578 0.1190 0.0000 6 C :dxx -0.0047 0.2150 0.4888 0.1629 0.6017 -0.5574 0.1371 7 C :dyy -0.0047 0.2150 -0.4888 0.1629 0.6017 -0.5574 -0.1371 8 C :dzz 0.1824 -0.3280 -0.0000 -0.2088 -0.2994 -1.2242 -0.0000 9 O :s -0.0344 -0.0065 -0.0000 -0.7401 0.5448 0.2657 0.0000 10 O :s -0.3530 -0.3188 -0.0000 -2.8444 2.1533 0.9718 0.0000 11 O :s -0.6839 0.6166 0.0000 6.2695 -2.1204 0.4313 -0.0000 12 O :pz -0.6849 0.6977 -0.0000 -0.4721 -1.1707 -0.7874 -0.0000 13 O :pz 2.0431 -0.2449 0.0000 -0.7753 1.2588 -0.1518 0.0000 14 O :dxx -0.0333 -0.0319 0.0505 -0.1004 0.0990 0.0241 -0.5051 15 O :dyy -0.0333 -0.0319 -0.0505 -0.1004 0.0990 0.0241 0.5051 16 O :dzz -0.0066 0.0794 -0.0000 -0.2308 0.0344 0.0571 0.0000 Orbital 15 1 C :s 0.7445 2 C :s 2.9820 3 C :s -0.7777 4 C :pz 1.8350 5 C :pz -0.4185 6 C :dxx -0.1432 7 C :dyy -0.1432 8 C :dzz 0.1860 9 O :s 0.2151 10 O :s 0.6959 11 O :s -2.8157 12 O :pz 0.5724 13 O :pz 0.9714 14 O :dxx 0.3764 15 O :dyy 0.3764 16 O :dzz -0.7149 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936 2 C :px 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469 3 C :dxz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236 4 O :px -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037 5 O :px 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861 6 O :dxz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936 2 C :py 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469 3 C :dyz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236 4 O :py -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037 5 O :py 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861 6 O :dyz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9776 -0.2742 2 O :dxy -0.1009 1.0103 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:39 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6687 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3389 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -113.0209095083362740 Iter. 1: Coupled cluster CC2 energy : -113.0205688744702996 Iter. 2: Coupled cluster CC2 energy : -113.0248897357840576 Iter. 3: Coupled cluster CC2 energy : -113.0260068449082951 Iter. 4: Coupled cluster CC2 energy : -113.0259424151777665 Iter. 5: Coupled cluster CC2 energy : -113.0259368583837727 Iter. 6: Coupled cluster CC2 energy : -113.0259382835013042 Iter. 7: Coupled cluster CC2 energy : -113.0259380745953024 Iter. 8: Coupled cluster CC2 energy : -113.0259380046617963 Iter. 9: Coupled cluster CC2 energy : -113.0259380133039144 CC2 energy converged to within 0.10D-07 is -113.025938013304 Final 2-norm of the CC vector function: 4.34362853D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7422687780 Total MP2 energy: -113.0209095083 Total CC2 energy: -113.0259380133 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4554407377 12.3931728989 2 0.5755942121 15.6627152543 3 0.6280525546 17.0901793685 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.570497275585751 @@ 1 2 -112.450343801210735 @@ 1 3 -112.397885458659644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4190 % Double Excitation Contribution : 2.5810 % ||T1||/||T2|| : 6.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.687664 | | 3 3 | 1 1 | 39 | | 0.687664 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.060485 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.060485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2249 % Double Excitation Contribution : 3.7751 % ||T1||/||T2|| : 5.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.757157 | | 2 2 | 1 1 | 34 | | 0.429986 | | 3 3 | 1 1 | 39 | | 0.429986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.068114 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055619 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.055619 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.044772 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.073146 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.044772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0811 % Double Excitation Contribution : 3.9189 % ||T1||/||T2|| : 4.9515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.615463 | | 2 2 | 1 1 | 34 | | -0.513377 | | 3 3 | 1 1 | 39 | | -0.513377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.059304 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.055711 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.090977 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039592 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3766237844 10.2484545012 2 0.4121792715 11.2159685195 3 0.5573605953 15.1665533024 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.649314228857236 @@ 1 2 -112.613758741826700 @@ 1 3 -112.468577417995917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3049 % Double Excitation Contribution (+/-): 0.3404 % / 0.3548 % ||T1||/||T2|| : 11.9524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.686697 | | 3 3 | 1 1 | 39 | | 0.686697 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.039728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2104 % Double Excitation Contribution (+/-): 0.1736 % / 0.6160 % ||T1||/||T2|| : 11.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689999 | | 3 3 | 1 1 | 39 | | -0.689999 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.046936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0527 % Double Excitation Contribution (+/-): 0.2660 % / 0.6813 % ||T1||/||T2|| : 10.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.030989 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027297 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.022523 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027297 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.022523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019465 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3576558052 9.7323095301 2 0.5598720595 15.2348937184 3 0.7270858353 19.7850120167 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.668282208107485 @@ 2 2 -112.466065953842090 @@ 2 3 -112.298852178051362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution : 3.3443 % ||T1||/||T2|| : 5.3760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.050511 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045887 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062534 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.062144 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.047499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9874 % Double Excitation Contribution : 6.0126 % ||T1||/||T2|| : 3.9537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.937562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093669 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.110371 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.084280 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193894 Printed all double excitations greater than 0.049041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5460 % Double Excitation Contribution : 3.4540 % ||T1||/||T2|| : 5.2869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.974925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.089608 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.049920 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.072789 | | 2 1 1 1 | 4 3 3 3 | 14 25 | 686 | 0.042056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037170 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2636034338 7.1730143155 2 0.4988102096 13.5733162601 3 0.6993472275 19.0302061037 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.762334579529224 @@ 2 2 -112.527127803746325 @@ 2 3 -112.326590785803162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3855 % Double Excitation Contribution (+/-): 0.1622 % / 0.4523 % ||T1||/||T2|| : 12.7179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016456 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018573 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.015884 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.025031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3837 % Double Excitation Contribution (+/-): 0.4779 % / 1.1385 % ||T1||/||T2|| : 7.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.971904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.040901 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049401 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.043495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9961 % Double Excitation Contribution (+/-): 0.2752 % / 0.7287 % ||T1||/||T2|| : 9.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.979902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.039363 | | 2 1 1 1 | 4 3 2 3 | 9 25 | (-) 681 | -0.021910 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.030034 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.035361 | | 2 1 1 1 | 4 3 3 3 | 14 25 | (-) 686 | -0.020637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020039 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3576558052 9.7323095301 2 0.5598720595 15.2348937184 3 0.7270858353 19.7850120167 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.668282208107485 @@ 3 2 -112.466065953842104 @@ 3 3 -112.298852178051362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution : 3.3443 % ||T1||/||T2|| : 5.3760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062534 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045887 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.047499 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.050511 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.062144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9874 % Double Excitation Contribution : 6.0126 % ||T1||/||T2|| : 3.9537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.937562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.110371 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065016 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.093669 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.084280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193894 Printed all double excitations greater than 0.049041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5460 % Double Excitation Contribution : 3.4540 % ||T1||/||T2|| : 5.2869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.974925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.072789 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 767 | 0.042056 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.089608 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.049920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037170 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2636034338 7.1730143155 2 0.4988102096 13.5733162601 3 0.6993472275 19.0302061037 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.762334579529224 @@ 3 2 -112.527127803746325 @@ 3 3 -112.326590785803162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3855 % Double Excitation Contribution (+/-): 0.1622 % / 0.4523 % ||T1||/||T2|| : 12.7179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018573 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.025031 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.016456 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.015884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3837 % Double Excitation Contribution (+/-): 0.4779 % / 1.1385 % ||T1||/||T2|| : 7.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.971904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043495 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049401 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.040901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9961 % Double Excitation Contribution (+/-): 0.2752 % / 0.7287 % ||T1||/||T2|| : 9.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.979902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.035361 | | 3 1 1 1 | 1 6 3 3 | 11 28 | (-) 767 | -0.020637 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.039363 | | 4 1 2 1 | 1 6 1 3 | 16 28 | (-) 772 | -0.021910 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.030034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4434975553 12.0681823737 2 0.4554398099 12.3931476530 3 0.9247974608 25.1650190209 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.582440457993471 @@ 4 2 -112.570498203357189 @@ 4 3 -112.101140552552494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1065 % Double Excitation Contribution : 2.8935 % ||T1||/||T2|| : 5.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.685162 | | 3 2 | 1 1 | 7 | | 0.685166 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.053779 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.053780 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.053778 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.053779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5011 % Double Excitation Contribution : 3.4989 % ||T1||/||T2|| : 5.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.684430 | | 3 2 | 1 1 | 7 | | 0.684406 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063008 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057388 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.057390 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.063011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5489 % Double Excitation Contribution : 5.4511 % ||T1||/||T2|| : 4.1647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.678716 | | 3 2 | 2 1 | 8 | | 0.678755 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.080980 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.082084 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.080976 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.082080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046695 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121775974 11.2159229655 2 0.4409037058 11.9976001376 3 0.9175410638 24.9675624146 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.613760415905901 @@ 4 2 -112.585034307524396 @@ 4 3 -112.108396949535347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2104 % Double Excitation Contribution (+/-): 0.1737 % / 0.6160 % ||T1||/||T2|| : 11.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689994 | | 3 2 | 1 1 | 7 | | 0.690005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.024866 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.022067 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.022067 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.024866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9974 % Double Excitation Contribution (+/-): 0.1997 % / 0.8029 % ||T1||/||T2|| : 9.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.691765 | | 3 2 | 1 1 | 7 | | 0.691765 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.029912 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024243 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.024243 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.029913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4604 % Double Excitation Contribution (+/-): 0.3390 % / 1.2006 % ||T1||/||T2|| : 7.9970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.690648 | | 3 2 | 2 1 | 8 | | 0.690674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.038194 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.024834 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.038784 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.024831 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.038190 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.038780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024816 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0259380133039144 Iter. 1: Coupled cluster CCSD energy : -113.0225749595672653 Iter. 2: Coupled cluster CCSD energy : -113.0293459429283303 Iter. 3: Coupled cluster CCSD energy : -113.0302954190598115 Iter. 4: Coupled cluster CCSD energy : -113.0303457673136194 Iter. 5: Coupled cluster CCSD energy : -113.0303739686777647 Iter. 6: Coupled cluster CCSD energy : -113.0303694446856468 Iter. 7: Coupled cluster CCSD energy : -113.0303691124436085 Iter. 8: Coupled cluster CCSD energy : -113.0303690318273766 Iter. 9: Coupled cluster CCSD energy : -113.0303689448934534 Iter. 10: Coupled cluster CCSD energy : -113.0303689299165484 Iter. 11: Coupled cluster CCSD energy : -113.0303689188856140 Iter. 12: Coupled cluster CCSD energy : -113.0303689205651523 CCSD energy converged to within 0.10D-07 is -113.030368920565 Final 2-norm of the CC vector function: 3.41783588D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0259380133 Total CCSD energy: -113.0303689206 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4399190492 11.9708062699 2 0.5767348809 15.6937544301 3 0.6312822689 17.1780643645 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.590449871334499 @@ 1 2 -112.453634039714487 @@ 1 3 -112.399086651646186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2046 % Double Excitation Contribution : 4.7954 % ||T1||/||T2|| : 4.4557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678502 | | 3 3 | 1 1 | 39 | | 0.678502 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.084796 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.084796 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.054167 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.054167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4139 % Double Excitation Contribution : 5.5861 % ||T1||/||T2|| : 4.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.796635 | | 2 2 | 1 1 | 34 | | 0.382838 | | 3 3 | 1 1 | 39 | | 0.382838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.092467 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.072575 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050419 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.072575 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050419 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.053158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194334 Printed all double excitations greater than 0.047270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7308 % Double Excitation Contribution : 6.2692 % ||T1||/||T2|| : 3.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.526203 | | 2 2 | 1 1 | 34 | | -0.546414 | | 3 3 | 1 1 | 39 | | -0.546414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.068199 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073049 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.080177 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.073049 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060936 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.060936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.193629 Printed all double excitations greater than 0.050077 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3660679925 9.9612167902 2 0.4033308920 10.9751918668 3 0.5553201693 15.1110304852 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.664300928089276 @@ 1 2 -112.627038028533534 @@ 1 3 -112.475048751309330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1554 % Double Excitation Contribution (+/-): 0.3758 % / 0.4688 % ||T1||/||T2|| : 10.8353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685661 | | 3 3 | 1 1 | 39 | | 0.685661 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.043044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.1401 % / 0.8881 % ||T1||/||T2|| : 9.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.688421 | | 3 3 | 1 1 | 39 | | -0.688421 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.057835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4810 % Double Excitation Contribution (+/-): 0.2084 % / 1.3106 % ||T1||/||T2|| : 8.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.040143 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039161 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.031096 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039161 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.031096 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.031028 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.031028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024649 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3545127739 9.6467832977 2 0.5555534750 15.1173790574 3 0.7196125837 19.5816544980 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.675856146674022 @@ 2 2 -112.474815445566094 @@ 2 3 -112.310756336840939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5938 % Double Excitation Contribution : 5.4062 % ||T1||/||T2|| : 4.1830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.047826 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.058887 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.071909 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104101 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.061698 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.049617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3208 % Double Excitation Contribution : 10.6792 % ||T1||/||T2|| : 2.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.919955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.082221 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.113165 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.184541 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.096707 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.091756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.189019 Printed all double excitations greater than 0.065358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3398 % Double Excitation Contribution : 5.6602 % ||T1||/||T2|| : 4.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.962712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070564 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.103551 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.055199 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.067558 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.075896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194257 Printed all double excitations greater than 0.047582 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2630785026 7.1587302104 2 0.4994489029 13.5906959888 3 0.6900482000 18.7771666943 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.767290418010646 @@ 2 2 -112.530920017711750 @@ 2 3 -112.340320720537918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0838 % Double Excitation Contribution (+/-): 0.1482 % / 0.7680 % ||T1||/||T2|| : 10.3991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025403 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.037749 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.028634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1881 % Double Excitation Contribution (+/-): 0.3356 % / 1.4763 % ||T1||/||T2|| : 7.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.969324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.032712 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049081 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044313 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042251 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.028077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0420 % Double Excitation Contribution (+/-): 0.4131 % / 2.5448 % ||T1||/||T2|| : 5.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.969780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.037099 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.049049 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.034870 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.085780 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.043538 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.071877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3545127739 9.6467832977 2 0.5555534750 15.1173790574 3 0.7196125837 19.5816544980 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.675856146674022 @@ 3 2 -112.474815445566094 @@ 3 3 -112.310756336840939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5938 % Double Excitation Contribution : 5.4062 % ||T1||/||T2|| : 4.1830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.071909 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.058887 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.061698 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.047826 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104101 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.049617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3208 % Double Excitation Contribution : 10.6792 % ||T1||/||T2|| : 2.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.919955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.113165 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096707 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.082221 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.184541 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.091756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.189019 Printed all double excitations greater than 0.065358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3398 % Double Excitation Contribution : 5.6602 % ||T1||/||T2|| : 4.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.962712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070564 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.067558 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.103551 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.055199 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.075896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194257 Printed all double excitations greater than 0.047582 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2630785026 7.1587302104 2 0.4994489029 13.5906959888 3 0.6900482000 18.7771666943 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.767290418010646 @@ 3 2 -112.530920017711750 @@ 3 3 -112.340320720537918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0838 % Double Excitation Contribution (+/-): 0.1482 % / 0.7680 % ||T1||/||T2|| : 10.3991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025403 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.037749 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.028634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1881 % Double Excitation Contribution (+/-): 0.3356 % / 1.4763 % ||T1||/||T2|| : 7.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.969324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044313 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042251 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049081 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.028077 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.032712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0420 % Double Excitation Contribution (+/-): 0.4131 % / 2.5448 % ||T1||/||T2|| : 5.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.037099 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.034870 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.049049 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.085780 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.043538 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.071877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4349850795 11.8365461249 2 0.4399188423 11.9708006400 3 0.7916688879 21.5424062762 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.595383841026504 @@ 4 2 -112.590450078230887 @@ 4 3 -112.238700032648921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6650 % Double Excitation Contribution : 4.3350 % ||T1||/||T2|| : 4.6977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.679103 | | 3 2 | 1 1 | 7 | | 0.679103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071066 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.071066 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.071066 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195617 Printed all double excitations greater than 0.041641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1610 % Double Excitation Contribution : 6.8390 % ||T1||/||T2|| : 3.6908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.671180 | | 3 2 | 1 1 | 7 | | 0.671180 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.107158 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.088722 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.079049 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.079049 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.088722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193040 Printed all double excitations greater than 0.052303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8238 % Double Excitation Contribution : 98.1762 % ||T1||/||T2|| : 0.1363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.054168 | | 3 2 | 1 1 | 7 | | 0.054168 | | 4 1 | 1 2 | 3 | | 0.037159 | | 4 1 | 1 3 | 5 | | -0.103475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.288199 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.288199 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.842824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.027010 Printed all double excitations greater than 0.198168 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4033323991 10.9752328768 2 0.4261522372 11.5961922575 3 0.7490321257 20.3822009587 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.627036521444211 @@ 4 2 -112.604216683398946 @@ 4 3 -112.281336794839405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9719 % Double Excitation Contribution (+/-): 0.1401 % / 0.8880 % ||T1||/||T2|| : 9.8117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688419 | | 3 2 | 1 1 | 7 | | 0.688419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032866 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024960 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024960 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2584 % Double Excitation Contribution (+/-): 0.1604 % / 1.5811 % ||T1||/||T2|| : 7.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.688199 | | 3 2 | 1 1 | 7 | | 0.688199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.055807 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.041790 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028565 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.028565 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.041790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4310 % Double Excitation Contribution (+/-): 6.8917 % / 90.6772 % ||T1||/||T2|| : 0.1578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.107214 | | 3 2 | 1 1 | 7 | | 0.107214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.291029 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.241311 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.291028 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.794045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.031184 Printed all double excitations greater than 0.197554 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0303689205651523 Iter. 1: Coupled cluster CC3 energy : -113.0406290478822342 Iter. 2: Coupled cluster CC3 energy : -113.0400221710231534 Iter. 3: Coupled cluster CC3 energy : -113.0403744826622727 Iter. 4: Coupled cluster CC3 energy : -113.0404468768362563 Iter. 5: Coupled cluster CC3 energy : -113.0404435682178104 Iter. 6: Coupled cluster CC3 energy : -113.0404454638148621 Iter. 7: Coupled cluster CC3 energy : -113.0404456683988315 Iter. 8: Coupled cluster CC3 energy : -113.0404456994523485 Iter. 9: Coupled cluster CC3 energy : -113.0404457057299936 CC3 energy converged to within 0.10D-07 is -113.040445705730 Final 2-norm of the CC vector function: 2.76384987D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0303689206 Total CC3 energy: -113.0404457057 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.631282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4387156958 11.9380613575 2 0.5711670713 15.5422466239 3 0.6247528366 17.0003894737 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.601730009924808 @@ 1 2 -112.469278634478130 @@ 1 3 -112.415692869103793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3413 % Double Excitation Contribution : 5.6587 % ||T1||/||T2|| : 4.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675689 | | 3 3 | 1 1 | 39 | | 0.675689 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092989 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092989 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065587 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194259 Printed all double excitations greater than 0.047576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2891 % Double Excitation Contribution : 6.7109 % ||T1||/||T2|| : 3.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.806854 | | 2 2 | 1 1 | 34 | | 0.365398 | | 3 3 | 1 1 | 39 | | 0.365398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.098794 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082046 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055991 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.082046 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055991 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052776 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.062056 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193173 Printed all double excitations greater than 0.051811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7972 % Double Excitation Contribution : 8.2028 % ||T1||/||T2|| : 3.3453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.529945 | | 2 2 | 1 1 | 34 | | -0.537610 | | 3 3 | 1 1 | 39 | | -0.537610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.072597 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.085306 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.096030 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.085306 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.080273 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.080273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.191622 Printed all double excitations greater than 0.057281 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= 0.624753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438724 11.938288 2 0.571182 15.542658 3 0.624755 17.000454 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.415690515551518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3413 % Double Excitation Contribution : 5.6587 % ||T1||/||T2|| : 4.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675689 | | 3 3 | 1 1 | 39 | | 0.675689 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092989 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092989 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065587 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194259 Printed all double excitations greater than 0.047576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2894 % Double Excitation Contribution : 6.7106 % ||T1||/||T2|| : 3.7285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.806709 | | 2 2 | 1 1 | 34 | | 0.365550 | | 3 3 | 1 1 | 39 | | 0.365550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.098777 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082040 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055982 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.082040 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055982 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052788 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.062060 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193173 Printed all double excitations greater than 0.051810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8011 % Double Excitation Contribution : 8.1989 % ||T1||/||T2|| : 3.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.530109 | | 2 2 | 1 1 | 34 | | -0.537552 | | 3 3 | 1 1 | 39 | | -0.537552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.072612 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.085264 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.095955 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.085264 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.080261 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.080261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.191626 Printed all double excitations greater than 0.057268 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= 0.571182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438849 11.941685 2 0.571332 15.546735 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= 0.571332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438849 11.941680 2 0.571332 15.546727 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.469113991901438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3675 % Double Excitation Contribution : 5.6325 % ||T1||/||T2|| : 4.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675782 | | 3 3 | 1 1 | 39 | | 0.675782 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092735 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092735 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065261 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194286 Printed all double excitations greater than 0.047466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3176 % Double Excitation Contribution : 6.6824 % ||T1||/||T2|| : 3.7369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.805637 | | 2 2 | 1 1 | 34 | | 0.366864 | | 3 3 | 1 1 | 39 | | 0.366864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.098517 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.081791 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055798 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.081791 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055798 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052748 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.061879 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051701 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439125 11.949203 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439125 11.949195 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 -112.601320854781065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4215 % Double Excitation Contribution : 5.5785 % ||T1||/||T2|| : 4.1141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675971 | | 3 3 | 1 1 | 39 | | 0.675971 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092214 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092214 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.064538 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.064538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194341 Printed all double excitations greater than 0.047238 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.555320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688825400 10.0378045231 2 0.4048638304 11.0169052421 3 0.5489285190 14.9371048331 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.671563165774245 @@ 1 2 -112.635581875315239 @@ 1 3 -112.491517186775511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.4709 % / 0.5104 % ||T1||/||T2|| : 10.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685625 | | 3 3 | 1 1 | 39 | | 0.685625 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7935 % Double Excitation Contribution (+/-): 0.1508 % / 1.0557 % ||T1||/||T2|| : 9.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.688078 | | 3 3 | 1 1 | 39 | | -0.688078 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.066400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2027 % Double Excitation Contribution (+/-): 0.2345 % / 1.5628 % ||T1||/||T2|| : 7.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.984035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.041806 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043384 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.033731 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043384 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.033731 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.035888 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.035888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026812 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= 0.548929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368876 10.037627 2 0.404860 11.016814 3 0.548946 14.937571 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.491500072373725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.4709 % / 0.5104 % ||T1||/||T2|| : 10.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685625 | | 3 3 | 1 1 | 39 | | 0.685625 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7935 % Double Excitation Contribution (+/-): 0.1508 % / 1.0557 % ||T1||/||T2|| : 9.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.688078 | | 3 3 | 1 1 | 39 | | -0.688078 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.066400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2027 % Double Excitation Contribution (+/-): 0.2345 % / 1.5628 % ||T1||/||T2|| : 7.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.984035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.041806 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043384 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.033731 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043384 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.033731 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.035888 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.035888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026812 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= 0.404860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368873 10.037558 2 0.404955 11.019396 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.635490347103655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0283 % Double Excitation Contribution (+/-): 0.4629 % / 0.5088 % ||T1||/||T2|| : 10.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685644 | | 3 3 | 1 1 | 39 | | 0.685644 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8057 % Double Excitation Contribution (+/-): 0.1501 % / 1.0442 % ||T1||/||T2|| : 9.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.688111 | | 3 3 | 1 1 | 39 | | -0.688111 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.065774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021857 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368879 10.037711 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.671566618194078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0301 % Double Excitation Contribution (+/-): 0.4615 % / 0.5084 % ||T1||/||T2|| : 10.1048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685648 | | 3 3 | 1 1 | 39 | | 0.685648 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019696 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3502659401 9.5312210723 2 0.5495106176 14.9529445426 3 0.7175635612 19.5258977588 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.690179765609543 @@ 2 2 -112.490935088142407 @@ 2 3 -112.322882144532187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4531 % Double Excitation Contribution : 6.5469 % ||T1||/||T2|| : 3.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055964 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.081407 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.119657 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071899 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.059081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6130 % Double Excitation Contribution : 16.3870 % ||T1||/||T2|| : 2.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.114195 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.150543 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.233692 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.124892 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.121916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.182880 Printed all double excitations greater than 0.080962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4004 % Double Excitation Contribution : 10.5996 % ||T1||/||T2|| : 2.9042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.938102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.115005 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.076708 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.069493 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.170667 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189104 Printed all double excitations greater than 0.065114 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= 0.717564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350273 9.531411 2 0.549515 14.953066 3 0.717567 19.525983 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.322879005626447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4532 % Double Excitation Contribution : 6.5468 % ||T1||/||T2|| : 3.7782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055967 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.081410 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.119653 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071896 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.059078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6128 % Double Excitation Contribution : 16.3872 % ||T1||/||T2|| : 2.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.114193 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.150540 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.233696 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.124894 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.121917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.182880 Printed all double excitations greater than 0.080962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4003 % Double Excitation Contribution : 10.5997 % ||T1||/||T2|| : 2.9042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.938101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.115004 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.076708 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.069494 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.170667 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189104 Printed all double excitations greater than 0.065114 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= 0.549515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350850 9.547105 2 0.549985 14.965846 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= 0.549985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350848 9.547068 2 0.549984 14.965823 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.490461814759385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5176 % Double Excitation Contribution : 6.4824 % ||T1||/||T2|| : 3.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055349 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061589 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080788 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.118951 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071487 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.058562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0513 % Double Excitation Contribution : 15.9487 % ||T1||/||T2|| : 2.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.894328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.111074 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.147156 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.230831 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.122897 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.120420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.183359 Printed all double excitations greater than 0.079872 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351442 9.563226 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351441 9.563185 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 -112.689005116610318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5853 % Double Excitation Contribution : 6.4147 % ||T1||/||T2|| : 3.8196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.942100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054735 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061462 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080126 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.118224 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.071073 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.057985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193479 Printed all double excitations greater than 0.050655 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.690048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2593854568 7.0582373229 2 0.4994722034 13.5913300301 3 0.6500212951 17.6879792059 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.781060248950695 @@ 2 2 -112.540973502288026 @@ 2 3 -112.390424410619218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8974 % Double Excitation Contribution (+/-): 0.1775 % / 0.9252 % ||T1||/||T2|| : 9.4705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021660 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026761 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022778 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044891 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.034549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2528 % Double Excitation Contribution (+/-): 0.5149 % / 2.2322 % ||T1||/||T2|| : 5.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.045180 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.066045 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.057820 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.057831 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9675 % Double Excitation Contribution (+/-): 14.6875 % / 75.3450 % ||T1||/||T2|| : 0.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.206222 | | 1 2 | 5 1 | 20 | | -0.065535 | | 2 1 | 1 2 | 6 | | -0.118119 | | 2 1 | 1 3 | 11 | | -0.135519 | | 2 1 | 2 3 | 12 | | -0.088064 | | 4 3 | 1 1 | 27 | | 0.065535 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.480996 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.364208 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.656864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.063143 Printed all double excitations greater than 0.189771 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= 0.650021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259530 7.062163 2 0.499477 13.591462 3 0.650746 17.707705 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= 0.650746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259528 7.062106 2 0.499481 13.591561 3 0.650734 17.707377 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.389711563197508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8994 % Double Excitation Contribution (+/-): 0.1771 % / 0.9235 % ||T1||/||T2|| : 9.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021626 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026747 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022737 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044837 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2741 % Double Excitation Contribution (+/-): 0.5101 % / 2.2157 % ||T1||/||T2|| : 5.9738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044852 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065656 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.057498 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.057572 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0998 % Double Excitation Contribution (+/-): 14.6565 % / 75.2437 % ||T1||/||T2|| : 0.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.209678 | | 1 2 | 5 1 | 20 | | -0.065575 | | 2 1 | 1 2 | 6 | | -0.117264 | | 2 1 | 1 3 | 11 | | -0.135080 | | 2 1 | 2 3 | 12 | | -0.089121 | | 4 3 | 1 1 | 27 | | 0.065575 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.480721 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.363798 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.656322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.063560 Printed all double excitations greater than 0.189631 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= 0.499481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260029 7.075756 2 0.499513 13.592451 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.540932313487886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9077 % Double Excitation Contribution (+/-): 0.1760 % / 0.9163 % ||T1||/||T2|| : 9.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021490 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026698 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022621 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044549 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.034235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3469 % Double Excitation Contribution (+/-): 0.4946 % / 2.1585 % ||T1||/||T2|| : 6.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.043760 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.064347 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.056401 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.056577 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.039443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032577 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260712 7.094347 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260711 7.094309 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.779734632463317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9194 % Double Excitation Contribution (+/-): 0.1743 % / 0.9062 % ||T1||/||T2|| : 9.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021284 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026638 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022450 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044164 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.033839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020790 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3502659401 9.5312210723 2 0.5495106176 14.9529445426 3 0.7175635612 19.5258977588 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.690179765609543 @@ 3 2 -112.490935088142407 @@ 3 3 -112.322882144532187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4531 % Double Excitation Contribution : 6.5469 % ||T1||/||T2|| : 3.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081407 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071899 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055964 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.119657 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.059081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6130 % Double Excitation Contribution : 16.3870 % ||T1||/||T2|| : 2.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.150543 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.124892 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.114195 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.233692 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.121916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.182880 Printed all double excitations greater than 0.080962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4004 % Double Excitation Contribution : 10.5996 % ||T1||/||T2|| : 2.9042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.938102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.076708 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.115005 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069493 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104627 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.170667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189104 Printed all double excitations greater than 0.065114 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= 0.717564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350273 9.531411 2 0.549515 14.953066 3 0.717567 19.525983 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.322879005626461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4532 % Double Excitation Contribution : 6.5468 % ||T1||/||T2|| : 3.7782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081410 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051214 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061708 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071896 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055967 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.119653 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.059078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6128 % Double Excitation Contribution : 16.3872 % ||T1||/||T2|| : 2.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.150540 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.124894 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.114193 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.233696 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.121917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.182880 Printed all double excitations greater than 0.080962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4003 % Double Excitation Contribution : 10.5997 % ||T1||/||T2|| : 2.9042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.938101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.088875 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.076708 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.115004 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069494 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104628 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.170667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189104 Printed all double excitations greater than 0.065114 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= 0.549515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350850 9.547105 2 0.549985 14.965846 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= 0.549985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350848 9.547068 2 0.549984 14.965823 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.490461814759371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5176 % Double Excitation Contribution : 6.4824 % ||T1||/||T2|| : 3.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080788 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061589 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071487 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055349 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.118951 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.058562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0513 % Double Excitation Contribution : 15.9487 % ||T1||/||T2|| : 2.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.894328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.147156 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.122897 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.111074 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.230831 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.120420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.183359 Printed all double excitations greater than 0.079872 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351442 9.563226 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351441 9.563185 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 -112.689005116610318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5853 % Double Excitation Contribution : 6.4147 % ||T1||/||T2|| : 3.8196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.942100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080126 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061462 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071073 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.054735 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.118224 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.057985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193479 Printed all double excitations greater than 0.050655 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.690048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2593854568 7.0582373229 2 0.4994722034 13.5913300301 3 0.6500212951 17.6879792059 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.781060248950695 @@ 3 2 -112.540973502288026 @@ 3 3 -112.390424410619218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8974 % Double Excitation Contribution (+/-): 0.1775 % / 0.9252 % ||T1||/||T2|| : 9.4705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026761 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044891 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021660 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022778 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.034549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2528 % Double Excitation Contribution (+/-): 0.5149 % / 2.2322 % ||T1||/||T2|| : 5.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.057820 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.057831 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.066045 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040220 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.045180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9675 % Double Excitation Contribution (+/-): 14.6875 % / 75.3450 % ||T1||/||T2|| : 0.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.206222 | | 1 3 | 5 1 | 22 | | 0.065535 | | 3 1 | 1 2 | 6 | | -0.118119 | | 3 1 | 1 3 | 11 | | -0.135519 | | 3 1 | 2 3 | 12 | | -0.088064 | | 4 2 | 1 1 | 16 | | 0.065535 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.480996 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.364208 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.656864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.063143 Printed all double excitations greater than 0.189771 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= 0.650021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259530 7.062163 2 0.499477 13.591462 3 0.650746 17.707705 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= 0.650746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259528 7.062106 2 0.499481 13.591561 3 0.650734 17.707377 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.389711563197508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8994 % Double Excitation Contribution (+/-): 0.1771 % / 0.9235 % ||T1||/||T2|| : 9.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026747 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044837 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021626 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022737 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.034480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2741 % Double Excitation Contribution (+/-): 0.5101 % / 2.2157 % ||T1||/||T2|| : 5.9738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.057498 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.057572 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.065656 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040042 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0998 % Double Excitation Contribution (+/-): 14.6565 % / 75.2437 % ||T1||/||T2|| : 0.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.209678 | | 1 3 | 5 1 | 22 | | 0.065575 | | 3 1 | 1 2 | 6 | | -0.117264 | | 3 1 | 1 3 | 11 | | -0.135080 | | 3 1 | 2 3 | 12 | | -0.089121 | | 4 2 | 1 1 | 16 | | 0.065575 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.480721 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.363798 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.656322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.063560 Printed all double excitations greater than 0.189631 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= 0.499481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260029 7.075756 2 0.499513 13.592451 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.540932313487886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9077 % Double Excitation Contribution (+/-): 0.1760 % / 0.9163 % ||T1||/||T2|| : 9.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026698 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044549 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021490 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022621 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.034235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3469 % Double Excitation Contribution (+/-): 0.4946 % / 2.1585 % ||T1||/||T2|| : 6.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.056401 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.056577 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.064347 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.039443 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.043760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032577 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260712 7.094347 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260711 7.094309 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.779734632463317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9194 % Double Excitation Contribution (+/-): 0.1743 % / 0.9062 % ||T1||/||T2|| : 9.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026638 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044164 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021284 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022450 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.033839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020790 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.791669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4345604268 11.8249907364 2 0.4383250319 11.9274308514 3 0.7106221116 19.3370113082 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.605885278918933 @@ 4 2 -112.602120673848887 @@ 4 3 -112.329823594081759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7529 % Double Excitation Contribution : 5.2471 % ||T1||/||T2|| : 4.2495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.676079 | | 3 2 | 1 1 | 7 | | 0.676079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.081987 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.081987 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.081987 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.081987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6629 % Double Excitation Contribution : 8.3371 % ||T1||/||T2|| : 3.3158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.666036 | | 3 2 | 1 1 | 7 | | 0.666036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.131432 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.098255 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086657 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086657 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191481 Printed all double excitations greater than 0.057748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9240 % Double Excitation Contribution : 98.0760 % ||T1||/||T2|| : 0.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.072397 | | 3 2 | 1 1 | 7 | | 0.072397 | | 4 1 | 1 2 | 3 | | 0.035037 | | 4 1 | 1 3 | 5 | | -0.084026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.314916 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.314916 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.027742 Printed all double excitations greater than 0.198067 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= 0.710622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434677 11.828166 2 0.438528 11.932964 3 0.712931 19.399849 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= 0.712931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434674 11.828076 2 0.438523 11.932813 3 0.712868 19.398116 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.327578050483751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7902 % Double Excitation Contribution : 5.2098 % ||T1||/||T2|| : 4.2655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.676207 | | 3 2 | 1 1 | 7 | | 0.676207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.081537 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.081537 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.081537 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.081537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7295 % Double Excitation Contribution : 8.2705 % ||T1||/||T2|| : 3.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.666275 | | 3 2 | 1 1 | 7 | | 0.666275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.130386 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.097816 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086327 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086327 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.097816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9011 % Double Excitation Contribution : 98.0989 % ||T1||/||T2|| : 0.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.071371 | | 3 2 | 1 1 | 7 | | 0.071371 | | 4 1 | 1 2 | 3 | | 0.035166 | | 4 1 | 1 3 | 5 | | -0.084451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.314889 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.314889 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.027576 Printed all double excitations greater than 0.198090 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= 0.438523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435038 11.837983 2 0.439125 11.949189 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= 0.439125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435037 11.837963 2 0.439123 11.949157 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 -112.601322250282422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8980 % Double Excitation Contribution : 5.1020 % ||T1||/||T2|| : 4.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.676586 | | 3 2 | 1 1 | 7 | | 0.676586 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.080237 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080237 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.080237 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.080237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9208 % Double Excitation Contribution : 8.0792 % ||T1||/||T2|| : 3.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.666960 | | 3 2 | 1 1 | 7 | | 0.666960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.127325 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.096581 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.085407 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.085407 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.096581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056848 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435042 11.838098 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.605403594266491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8980 % Double Excitation Contribution : 5.1020 % ||T1||/||T2|| : 4.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.676586 | | 3 2 | 1 1 | 7 | | 0.676586 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.080237 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080237 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.080237 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.080237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045175 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.749032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4047452198 11.0136776819 2 0.4247593004 11.5582885193 3 0.6651633161 18.1000145556 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.635700485973629 @@ 4 2 -112.615686405353969 @@ 4 3 -112.375282389671980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.1515 % / 1.0736 % ||T1||/||T2|| : 8.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688023 | | 3 2 | 1 1 | 7 | | 0.688023 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038302 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029078 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.029078 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8178 % Double Excitation Contribution (+/-): 0.1800 % / 2.0022 % ||T1||/||T2|| : 6.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.686935 | | 3 2 | 1 1 | 7 | | 0.686935 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.070287 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.047234 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031601 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.031601 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.047234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2352 % Double Excitation Contribution (+/-): 7.8997 % / 87.8651 % ||T1||/||T2|| : 0.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.141488 | | 3 2 | 1 1 | 7 | | 0.141488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.317470 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.260540 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.317470 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.765157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.041159 Printed all double excitations greater than 0.195719 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= 0.665163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404797 11.015088 2 0.424950 11.563467 3 0.667591 18.166063 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= 0.667591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404799 11.015128 2 0.424949 11.563450 3 0.667522 18.164209 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.372923278407583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7831 % Double Excitation Contribution (+/-): 0.1511 % / 1.0658 % ||T1||/||T2|| : 9.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688043 | | 3 2 | 1 1 | 7 | | 0.688043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038087 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028867 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028867 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8377 % Double Excitation Contribution (+/-): 0.1794 % / 1.9829 % ||T1||/||T2|| : 6.7266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.687002 | | 3 2 | 1 1 | 7 | | 0.687002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.069660 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046992 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031413 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.031413 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.046992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1199 % Double Excitation Contribution (+/-): 7.8890 % / 87.9911 % ||T1||/||T2|| : 0.2073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.139573 | | 3 2 | 1 1 | 7 | | 0.139573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.317230 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.260324 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.317230 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.765792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.040595 Printed all double excitations greater than 0.195837 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= 0.424949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404944 11.019095 2 0.425446 11.576962 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= 0.425446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404945 11.019101 2 0.425445 11.576961 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 -112.615000221263827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution (+/-): 0.1502 % / 1.0455 % ||T1||/||T2|| : 9.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688106 | | 3 2 | 1 1 | 7 | | 0.688106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037491 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028347 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028347 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8888 % Double Excitation Contribution (+/-): 0.1779 % / 1.9333 % ||T1||/||T2|| : 6.8093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.687168 | | 3 2 | 1 1 | 7 | | 0.687168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.068057 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046326 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031009 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.031009 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.046326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029060 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404958 11.019474 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 -112.635487477065396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8056 % Double Excitation Contribution (+/-): 0.1501 % / 1.0443 % ||T1||/||T2|| : 9.0953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688111 | | 3 2 | 1 1 | 7 | | 0.688111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037459 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028318 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028318 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021858 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7422687780 Total MP2 energy: -113.0209095083 Total CC2 energy: -113.0259380133 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4554407 | 12.39317 | 99957.687 | 97.42 | | ^1A1 | 2 | 0.5755942 | 15.66272 | 126328.326 | 96.22 | | ^1A1 | 3 | 0.6280526 | 17.09018 | 137841.602 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3766238 | 10.24845 | 82659.365 | 99.30 | | ^3A1 | 2 | 0.4121793 | 11.21597 | 90462.893 | 99.21 | | ^3A1 | 3 | 0.5573606 | 15.16655 | 122326.510 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3576558 | 9.73231 | 78496.375 | 96.66 | | ^1B1 | 2 | 0.5598721 | 15.23489 | 122877.713 | 93.99 | | ^1B1 | 3 | 0.7270858 | 19.78501 | 159576.894 | 96.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2636034 | 7.17301 | 57854.266 | 99.39 | | ^3B1 | 2 | 0.4988102 | 13.57332 | 109476.186 | 98.38 | | ^3B1 | 3 | 0.6993472 | 19.03021 | 153488.974 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3576558 | 9.73231 | 78496.375 | 96.66 | | ^1B2 | 2 | 0.5598721 | 15.23489 | 122877.713 | 93.99 | | ^1B2 | 3 | 0.7270858 | 19.78501 | 159576.894 | 96.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2636034 | 7.17301 | 57854.266 | 99.39 | | ^3B2 | 2 | 0.4988102 | 13.57332 | 109476.186 | 98.38 | | ^3B2 | 3 | 0.6993472 | 19.03021 | 153488.974 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4434976 | 12.06818 | 97336.462 | 97.11 | | ^1A2 | 2 | 0.4554398 | 12.39315 | 99957.483 | 96.50 | | ^1A2 | 3 | 0.9247975 | 25.16502 | 202969.580 | 94.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4121776 | 11.21592 | 90462.525 | 99.21 | | ^3A2 | 2 | 0.4409037 | 11.99760 | 96767.177 | 99.00 | | ^3A2 | 3 | 0.9175411 | 24.96756 | 201376.985 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5704972756 2 ^1A1 -112.4503438012 3 ^1A1 -112.3978854587 1 ^3A1 -112.6493142289 2 ^3A1 -112.6137587418 3 ^3A1 -112.4685774180 1 ^1B1 -112.6682822081 2 ^1B1 -112.4660659538 3 ^1B1 -112.2988521781 1 ^3B1 -112.7623345795 2 ^3B1 -112.5271278037 3 ^3B1 -112.3265907858 1 ^1B2 -112.6682822081 2 ^1B2 -112.4660659538 3 ^1B2 -112.2988521781 1 ^3B2 -112.7623345795 2 ^3B2 -112.5271278037 3 ^3B2 -112.3265907858 1 ^1A2 -112.5824404580 2 ^1A2 -112.5704982034 3 ^1A2 -112.1011405526 1 ^3A2 -112.6137604159 2 ^3A2 -112.5850343075 3 ^3A2 -112.1083969495 Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0259380133 Total CCSD energy: -113.0303689206 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4399190 | 11.97081 | 96551.070 | 95.20 | | ^1A1 | 2 | 0.5767349 | 15.69375 | 126578.674 | 94.41 | | ^1A1 | 3 | 0.6312823 | 17.17806 | 138550.442 | 93.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3660680 | 9.96122 | 80342.637 | 99.16 | | ^3A1 | 2 | 0.4033309 | 10.97519 | 88520.898 | 98.97 | | ^3A1 | 3 | 0.5553202 | 15.11103 | 121878.688 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3545128 | 9.64678 | 77806.560 | 94.59 | | ^1B1 | 2 | 0.5555535 | 15.11738 | 121929.893 | 89.32 | | ^1B1 | 3 | 0.7196126 | 19.58165 | 157936.705 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2630785 | 7.15873 | 57739.057 | 99.08 | | ^3B1 | 2 | 0.4994489 | 13.59070 | 109616.363 | 98.19 | | ^3B1 | 3 | 0.6900482 | 18.77717 | 151448.073 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3545128 | 9.64678 | 77806.560 | 94.59 | | ^1B2 | 2 | 0.5555535 | 15.11738 | 121929.893 | 89.32 | | ^1B2 | 3 | 0.7196126 | 19.58165 | 157936.705 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2630785 | 7.15873 | 57739.057 | 99.08 | | ^3B2 | 2 | 0.4994489 | 13.59070 | 109616.363 | 98.19 | | ^3B2 | 3 | 0.6900482 | 18.77717 | 151448.073 | 97.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4349851 | 11.83655 | 95468.189 | 95.67 | | ^1A2 | 2 | 0.4399188 | 11.97080 | 96551.025 | 93.16 | | ^1A2 | 3 | 0.7916689 | 21.54241 | 173751.236 | 1.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4033324 | 10.97523 | 88521.229 | 98.97 | | ^3A2 | 2 | 0.4261522 | 11.59619 | 93529.604 | 98.26 | | ^3A2 | 3 | 0.7490321 | 20.38220 | 164393.548 | 2.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5904498713 2 ^1A1 -112.4536340397 3 ^1A1 -112.3990866516 1 ^3A1 -112.6643009281 2 ^3A1 -112.6270380285 3 ^3A1 -112.4750487513 1 ^1B1 -112.6758561467 2 ^1B1 -112.4748154456 3 ^1B1 -112.3107563368 1 ^3B1 -112.7672904180 2 ^3B1 -112.5309200177 3 ^3B1 -112.3403207205 1 ^1B2 -112.6758561467 2 ^1B2 -112.4748154456 3 ^1B2 -112.3107563368 1 ^3B2 -112.7672904180 2 ^3B2 -112.5309200177 3 ^3B2 -112.3403207205 1 ^1A2 -112.5953838410 2 ^1A2 -112.5904500782 3 ^1A2 -112.2387000326 1 ^3A2 -112.6270365214 2 ^3A2 -112.6042166834 3 ^3A2 -112.2813367948 Total SCF energy: -112.7422687780 Total RSTAR energy: -113.0303689206 Total CC3 energy: -113.0404457057 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4391249 | 11.94920 | 96376.764 | 94.42 | | ^1A1 | 2 | 0.5713317 | 15.54673 | 125392.816 | 93.32 | | ^1A1 | 3 | 0.6247552 | 17.00045 | 137117.914 | 91.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3688791 | 10.03771 | 80959.601 | 99.03 | | ^3A1 | 2 | 0.4049554 | 11.01940 | 88877.427 | 98.81 | | ^3A1 | 3 | 0.5489456 | 14.93757 | 120479.639 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3514406 | 9.56318 | 77132.293 | 93.59 | | ^1B1 | 2 | 0.5499839 | 14.96582 | 120707.511 | 84.05 | | ^1B1 | 3 | 0.7175667 | 19.52598 | 157487.686 | 89.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2607111 | 7.09431 | 57219.466 | 98.92 | | ^3B1 | 2 | 0.4995134 | 13.59245 | 109630.517 | 97.35 | | ^3B1 | 3 | 0.6507341 | 17.70738 | 142819.635 | 10.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3514406 | 9.56318 | 77132.293 | 93.59 | | ^1B2 | 2 | 0.5499839 | 14.96582 | 120707.511 | 84.05 | | ^1B2 | 3 | 0.7175667 | 19.52598 | 157487.686 | 89.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2607111 | 7.09431 | 57219.466 | 98.92 | | ^3B2 | 2 | 0.4995134 | 13.59245 | 109630.517 | 97.35 | | ^3B2 | 3 | 0.6507341 | 17.70738 | 142819.635 | 10.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4350421 | 11.83810 | 95480.706 | 94.90 | | ^1A2 | 2 | 0.4391235 | 11.94916 | 96376.458 | 91.92 | | ^1A2 | 3 | 0.7128677 | 19.39812 | 156456.364 | 1.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4049582 | 11.01947 | 88878.057 | 98.81 | | ^3A2 | 2 | 0.4254455 | 11.57696 | 93374.490 | 97.89 | | ^3A2 | 3 | 0.6675224 | 18.16421 | 146504.237 | 4.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6013208548 2 ^1A1 -112.4691139919 3 ^1A1 -112.4156905156 1 ^3A1 -112.6715666182 2 ^3A1 -112.6354903471 3 ^3A1 -112.4915000724 1 ^1B1 -112.6890051166 2 ^1B1 -112.4904618148 3 ^1B1 -112.3228790056 1 ^3B1 -112.7797346325 2 ^3B1 -112.5409323135 3 ^3B1 -112.3897115632 1 ^1B2 -112.6890051166 2 ^1B2 -112.4904618148 3 ^1B2 -112.3228790056 1 ^3B2 -112.7797346325 2 ^3B2 -112.5409323135 3 ^3B2 -112.3897115632 1 ^1A2 -112.6054035943 2 ^1A2 -112.6013222503 3 ^1A2 -112.3275780505 1 ^3A2 -112.6354874771 2 ^3A2 -112.6150002213 3 ^3A2 -112.3729232784 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 837.611 130.311 Date and time (Linux) : Wed Oct 9 14:41:50 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 58 seconds Total wall time used in DALTON: 2 minutes 10 seconds Date and time (Linux) : Wed Oct 9 14:41:50 2019 Host name : nazare087.cluster