************************************************************************ *************** 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) : Thu Jan 16 08:20:28 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.08403986 Isotope 1 1 : 0.00000000 0.00000000 -2.91596014 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.468825 0.000000 1.000000 0.000000 IC 2.468825 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 204704.30 MHz ( 6.828200 cm-1) @ Nuclear repulsion energy : 5.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -1.48728251 -3.78029483 -12.60970625 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 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 -104.884272 -10.684478 -8.072416 -2.428069 -0.677169 -0.313686 -0.222224 -0.172936 -0.020898 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:20:28 2020 Host name : nazare094.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 18 @ 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -459.994492634 9.79D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003901 @ MULPOP H 0.05; Cl -0.05; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.047559203 2.03D-01 -5.31D-02 5 2 2 0 Virial theorem: -V/T = 2.000207 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.051268111 5.77D-02 -3.71D-03 5 2 2 0 Virial theorem: -V/T = 2.000989 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.051665229 1.41D-02 -3.97D-04 5 2 2 0 Virial theorem: -V/T = 2.000769 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.051702431 2.91D-03 -3.72D-05 5 2 2 0 Virial theorem: -V/T = 2.000791 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.051703835 6.52D-04 -1.40D-06 5 2 2 0 Virial theorem: -V/T = 2.000796 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.051703881 5.51D-05 -4.63D-08 5 2 2 0 Virial theorem: -V/T = 2.000798 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.051703882 9.12D-06 -3.98D-10 5 2 2 0 Virial theorem: -V/T = 2.000798 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.051703882 8.84D-07 -9.27D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.051703881889 8.84D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85828997 -10.57532390 -8.04363974 -1.07284567 -0.55701372 0.06311070 0.52928586 0.72219156 0.82510568 0.98621149 1.12807379 2.05868482 3.16670478 2 B1 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783 3 B2 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783 4 A2 0.98621149 E(LUMO) : 0.06311070 au (symmetry 1) - E(HOMO) : -0.46547220 au (symmetry 2) ------------------------------------------ gap : 0.52858290 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.051703881889 @ Nuclear repulsion: 5.666666666667 @ Electronic energy: -465.718370548555 @ Final gradient norm: 0.000000883507 Date and time (Linux) : Thu Jan 16 08:20:28 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 0.0002 0.0004 -0.1740 -0.5878 -0.5114 1.9407 2 H :s 0.0000 0.0005 -0.0004 0.0648 0.1149 -0.7832 -2.2416 3 H :pz -0.0000 -0.0001 0.0002 -0.0173 -0.0354 0.0080 0.0340 4 Cl :s -1.0000 -0.0000 -0.0000 0.0007 -0.0009 -0.0093 0.0030 5 Cl :s -0.0001 1.0012 -0.0043 0.0070 0.0005 -0.0508 0.0133 6 Cl :s -0.0008 0.0084 0.0023 -0.9487 0.2118 0.1519 0.0185 7 Cl :s -0.0002 0.0016 -0.0006 -0.0073 0.0746 0.4644 0.1970 8 Cl :pz 0.0000 -0.0049 -1.0001 -0.0022 -0.0054 0.0081 -0.0024 9 Cl :pz -0.0000 -0.0009 -0.0001 0.0359 0.7376 -0.5416 0.1778 10 Cl :pz 0.0000 0.0010 0.0011 -0.0068 -0.0424 -0.4169 -0.1314 11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715 12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715 13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0068 -0.0359 -0.0394 0.1967 Orbital 8 9 10 11 12 13 1 H :s 0.0324 0.3679 0.0000 1.1049 0.4490 0.0896 2 H :s -0.0082 -1.2008 -0.0000 -0.5957 0.3898 -0.2997 3 H :pz 0.1110 -0.1936 -0.0000 -0.2490 1.1937 0.1290 4 Cl :s -0.1154 -0.1486 -0.0000 0.0580 0.0587 0.0069 5 Cl :s -0.7431 -0.9597 -0.0000 0.3802 0.3524 0.6663 6 Cl :s -1.8158 -2.2003 -0.0000 0.8973 0.4943 3.7481 7 Cl :s 2.5961 3.5814 0.0000 -1.3065 -1.5066 0.1699 8 Cl :pz -0.1357 0.1289 0.0000 -0.1001 0.0011 0.0175 9 Cl :pz -1.2820 1.1231 0.0000 -0.8487 0.2834 0.1404 10 Cl :pz 1.4987 -1.6840 -0.0000 1.1137 0.4653 -0.2174 11 Cl :dxx -0.1726 -0.0853 -0.5000 0.2832 0.2953 -1.0341 12 Cl :dyy -0.1726 -0.0853 0.5000 0.2832 0.2953 -1.0341 13 Cl :dzz -0.1193 -0.3608 -0.0000 -0.3749 -0.3154 -1.0526 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0000 -0.0151 0.0586 -0.2850 0.9812 2 Cl :px -0.9999 0.0007 -0.1902 -0.0187 0.0288 3 Cl :px 0.0030 -0.9718 -1.8046 -0.1368 0.1734 4 Cl :px -0.0010 -0.0301 2.0454 0.2113 -0.3379 5 Cl :dxz 0.0002 0.0104 -0.0446 0.9208 0.4098 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0000 -0.0151 0.0586 -0.2850 0.9812 2 Cl :py -0.9999 0.0007 -0.1902 -0.0187 0.0288 3 Cl :py 0.0030 -0.9718 -1.8046 -0.1368 0.1734 4 Cl :py -0.0010 -0.0301 2.0454 0.2113 -0.3379 5 Cl :dyz 0.0002 0.0104 -0.0446 0.9208 0.4098 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:20:28 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.2114479908906901 Iter. 1: Coupled cluster CC2 energy : -460.2114383662014916 Iter. 2: Coupled cluster CC2 energy : -460.2121617874291246 Iter. 3: Coupled cluster CC2 energy : -460.2122413562169072 Iter. 4: Coupled cluster CC2 energy : -460.2122357391520495 Iter. 5: Coupled cluster CC2 energy : -460.2122359101720690 Iter. 6: Coupled cluster CC2 energy : -460.2122361866357210 Iter. 7: Coupled cluster CC2 energy : -460.2122361681958864 Iter. 8: Coupled cluster CC2 energy : -460.2122361546486218 Iter. 9: Coupled cluster CC2 energy : -460.2122361545152103 CC2 energy converged to within 0.10D-07 is -460.212236154515 Final 2-norm of the CC vector function: 9.26009382D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0517038819 Total MP2 energy: -460.2114479909 Total CC2 energy: -460.2122361545 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3969905979 10.8026636872 2 0.7309216774 19.8893905917 3 0.8030080311 21.8509600588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.815245556613718 @@ 1 2 -459.481314477094713 @@ 1 3 -459.409228123384537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6738 % Double Excitation Contribution : 2.3262 % ||T1||/||T2|| : 6.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.976880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.037874 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.032463 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.062733 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.035795 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.035698 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035527 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2997 % Double Excitation Contribution : 9.7003 % ||T1||/||T2|| : 3.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.923769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.138921 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.102240 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.076095 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067084 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067084 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067084 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.190052 Printed all double excitations greater than 0.062291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1959 % Double Excitation Contribution : 3.8041 % ||T1||/||T2|| : 5.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.950354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.125403 | | 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.043946 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196159 Printed all double excitations greater than 0.039008 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2277553439 6.1975381695 2 0.6685930535 18.1933424588 3 0.7038407021 19.1524797667 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.984480810586660 @@ 1 2 -459.543643101017381 @@ 1 3 -459.508395452442812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6241 % Double Excitation Contribution (+/-): 0.0971 % / 0.2789 % ||T1||/||T2|| : 16.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.975199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016692 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.016315 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.014636 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015513 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8092 % Double Excitation Contribution (+/-): 0.0944 % / 1.0964 % ||T1||/||T2|| : 9.1092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.900540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.036390 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022949 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.023701 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.023701 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.027662 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.027662 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.027662 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9039 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4379 % Double Excitation Contribution (+/-): 0.1386 % / 0.4235 % ||T1||/||T2|| : 13.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.970232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.017653 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019634 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.026426 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015704 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2045324403 5.5656108164 2 0.6587595162 17.9257582981 3 0.8209139451 22.3382047623 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.007703714215211 @@ 2 2 -459.553476638284678 @@ 2 3 -459.391322209457940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3138 % Double Excitation Contribution : 3.6862 % ||T1||/||T2|| : 5.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.973719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.123467 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.040839 | | 2 2 1 2 | 1 3 2 2 | 4 46 | 1489 | 0.038399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9790 % Double Excitation Contribution : 5.0210 % ||T1||/||T2|| : 4.3493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.965215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.057353 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.045849 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.144704 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.064891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194914 Printed all double excitations greater than 0.044815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution : 2.2114 % ||T1||/||T2|| : 6.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.982543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.043405 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.034941 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034478 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036196 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030021 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029742 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1817888664 4.9467266893 2 0.6447370468 17.5441874956 3 0.7861681421 21.3927233682 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.030447288093455 @@ 2 2 -459.567499107688207 @@ 2 3 -459.426068012418682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1100 % Double Excitation Contribution (+/-): 0.1650 % / 0.7250 % ||T1||/||T2|| : 10.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.984416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.051515 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.019583 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4322 % Double Excitation Contribution (+/-): 0.4674 % / 1.1004 % ||T1||/||T2|| : 7.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.972834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.025117 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054372 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.068851 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.030340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.1458 % / 0.4728 % ||T1||/||T2|| : 12.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.977214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.026512 | | 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016630 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.016307 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.016307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2045324403 5.5656108164 2 0.6587595162 17.9257582981 3 0.8209139451 22.3382047623 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.007703714215211 @@ 3 2 -459.553476638284678 @@ 3 3 -459.391322209457996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3138 % Double Excitation Contribution : 3.6862 % ||T1||/||T2|| : 5.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.973719 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.123467 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.040839 | | 3 3 1 3 | 3 3 3 1 | 9 49 | 1593 | 0.038399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9790 % Double Excitation Contribution : 5.0210 % ||T1||/||T2|| : 4.3493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.965215 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.045849 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.057353 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.144704 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.064891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194914 Printed all double excitations greater than 0.044815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution : 2.2114 % ||T1||/||T2|| : 6.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.982543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034478 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.043405 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034941 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036196 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030021 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029742 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1817888664 4.9467266893 2 0.6447370468 17.5441874956 3 0.7861681421 21.3927233682 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.030447288093455 @@ 3 2 -459.567499107688207 @@ 3 3 -459.426068012418682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1100 % Double Excitation Contribution (+/-): 0.1650 % / 0.7250 % ||T1||/||T2|| : 10.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.984416 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.051515 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019583 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4322 % Double Excitation Contribution (+/-): 0.4674 % / 1.1004 % ||T1||/||T2|| : 7.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.972834 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.025117 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054372 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.068851 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.030340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.1458 % / 0.4728 % ||T1||/||T2|| : 12.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.977214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.016307 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.026512 | | 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016630 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.016307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8506214989 23.1465884230 2 0.8516260555 23.1739237983 3 0.9548203143 25.9819824227 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.361614655645838 @@ 4 2 -459.360610099056373 @@ 4 3 -459.257415840258034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4800 % Double Excitation Contribution : 1.5200 % ||T1||/||T2|| : 8.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701375 | | 3 2 | 1 2 | 9 | | -0.701375 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031063 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031063 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031063 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3826 % Double Excitation Contribution : 1.6174 % ||T1||/||T2|| : 7.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701111 | | 3 2 | 1 2 | 9 | | 0.701111 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031055 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031055 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.035182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2065 % Double Excitation Contribution : 1.7935 % ||T1||/||T2|| : 7.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699753 | | 3 2 | 2 2 | 10 | | -0.699753 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.032765 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032765 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032765 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.032765 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.031935 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | 0.031935 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.031935 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | 0.031935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026785 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8125030735 22.1093333053 2 0.8536598224 23.2292654107 3 0.9154889161 24.9117206372 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.399733080994508 @@ 4 2 -459.358576332160339 @@ 4 3 -459.296747238367857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6141 % Double Excitation Contribution (+/-): 0.0942 % / 0.2917 % ||T1||/||T2|| : 16.0660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704124 | | 3 2 | 1 2 | 9 | | 0.704124 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014447 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5283 % Double Excitation Contribution (+/-): 0.0885 % / 0.3831 % ||T1||/||T2|| : 14.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.705126 | | 3 2 | 1 2 | 9 | | 0.705126 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.017782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5753 % Double Excitation Contribution (+/-): 0.0912 % / 0.3335 % ||T1||/||T2|| : 15.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.700304 | | 3 2 | 2 2 | 10 | | 0.700304 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.015534 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.015534 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.015501 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.013882 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.015501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013033 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2122361545152103 Iter. 1: Coupled cluster CCSD energy : -460.2245631553170142 Iter. 2: Coupled cluster CCSD energy : -460.2286502760517237 Iter. 3: Coupled cluster CCSD energy : -460.2289025897067063 Iter. 4: Coupled cluster CCSD energy : -460.2289095926977325 Iter. 5: Coupled cluster CCSD energy : -460.2288939416911262 Iter. 6: Coupled cluster CCSD energy : -460.2288953265508553 Iter. 7: Coupled cluster CCSD energy : -460.2288952183624247 Iter. 8: Coupled cluster CCSD energy : -460.2288951598332574 Iter. 9: Coupled cluster CCSD energy : -460.2288951716132033 Iter. 10: Coupled cluster CCSD energy : -460.2288951817064344 Iter. 11: Coupled cluster CCSD energy : -460.2288951820058855 CCSD energy converged to within 0.10D-07 is -460.228895182006 Final 2-norm of the CC vector function: 9.76253397D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2122361545 Total CCSD energy: -460.2288951820 +--------------------------------------------+ ! 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: 2705 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 0.3949704830 10.7476935636 2 0.6327529170 17.2180827332 3 0.7384580676 20.0944662001 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.833924699038562 @@ 1 2 -459.596142265052208 @@ 1 3 -459.490437114419024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5334 % Double Excitation Contribution : 4.4666 % ||T1||/||T2|| : 4.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.964158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.048125 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.123245 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.049000 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.043885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3250 % Double Excitation Contribution : 39.6750 % ||T1||/||T2|| : 1.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.740673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.150878 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301860 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.168190 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.265423 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.265423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9120 Printed all single excitations greater than 0.155338 Printed all double excitations greater than 0.125976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4101 % Double Excitation Contribution : 80.5899 % ||T1||/||T2|| : 0.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.358168 | | 1 1 | 1 5 | 33 | | 0.139308 | | 1 1 | 2 5 | 34 | | 0.155683 | | 1 1 | 6 5 | 38 | | 0.111213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.366415 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.192884 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.498501 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.498501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.088114 Printed all double excitations greater than 0.179544 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.2292623908 6.2385469997 2 0.6362459204 17.3131321929 3 0.7028284130 19.1249339788 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.999632791250747 @@ 1 2 -459.592649261575502 @@ 1 3 -459.526066769042643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4747 % Double Excitation Contribution (+/-): 0.0995 % / 0.4258 % ||T1||/||T2|| : 13.7615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.974422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020074 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.021170 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015602 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018897 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3756 % Double Excitation Contribution (+/-): 0.1038 % / 3.5206 % ||T1||/||T2|| : 5.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.920585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.078857 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041330 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.038888 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.038888 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046432 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.050660 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.050660 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046432 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.050660 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.050660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0870 % Double Excitation Contribution (+/-): 0.1297 % / 0.7833 % ||T1||/||T2|| : 10.4176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.972248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024158 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044152 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021016 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019318 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1960549538 5.3349266754 2 0.6452265071 17.5575063877 3 0.6813693298 18.5410026214 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.032840228159273 @@ 2 2 -459.583668674885985 @@ 2 3 -459.547525852230024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9240 % Double Excitation Contribution : 8.0760 % ||T1||/||T2|| : 3.3738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.950247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.215681 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.063004 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191754 Printed all double excitations greater than 0.056837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6209 % Double Excitation Contribution : 28.3791 % ||T1||/||T2|| : 1.5886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.190215 | | 1 2 | 2 2 | 25 | | 0.818515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.419277 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109287 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.230067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.169258 Printed all double excitations greater than 0.106544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0504 % Double Excitation Contribution : 79.9496 % ||T1||/||T2|| : 0.5008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.160321 | | 1 2 | 2 2 | 25 | | -0.390057 | | 1 2 | 6 2 | 29 | | 0.129153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.853464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.089555 Printed all double excitations greater than 0.178829 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1775220457 4.8306205924 2 0.6162385577 16.7687041574 3 0.6460546248 17.5800406170 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.051373136263066 @@ 2 2 -459.612656624347210 @@ 2 3 -459.582840557171551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2888 % Double Excitation Contribution (+/-): 0.1253 % / 1.5859 % ||T1||/||T2|| : 7.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.979614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.092403 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.031375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7517 % Double Excitation Contribution (+/-): 1.6976 % / 52.5507 % ||T1||/||T2|| : 0.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.313771 | | 1 2 | 2 2 | 25 | | 0.557778 | | 1 2 | 6 2 | 29 | | 0.159682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.673344 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.166930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.135280 Printed all double excitations greater than 0.147307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3258 % Double Excitation Contribution (+/-): 0.1249 % / 9.5494 % ||T1||/||T2|| : 3.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.927238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.283148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190080 Printed all double excitations greater than 0.062207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1960549538 5.3349266754 2 0.6452265071 17.5575063877 3 0.6813693298 18.5410026214 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.032840228159273 @@ 3 2 -459.583668674885985 @@ 3 3 -459.547525852230024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9240 % Double Excitation Contribution : 8.0760 % ||T1||/||T2|| : 3.3738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.950247 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065861 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.215681 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.063004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.191754 Printed all double excitations greater than 0.056837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6209 % Double Excitation Contribution : 28.3791 % ||T1||/||T2|| : 1.5886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.190215 | | 1 3 | 2 2 | 27 | | 0.818515 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.419277 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109287 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.230067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.169258 Printed all double excitations greater than 0.106544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0504 % Double Excitation Contribution : 79.9496 % ||T1||/||T2|| : 0.5008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.160321 | | 1 3 | 2 2 | 27 | | -0.390057 | | 1 3 | 6 2 | 31 | | 0.129153 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.853464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.089555 Printed all double excitations greater than 0.178829 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1775220457 4.8306205924 2 0.6162385577 16.7687041574 3 0.6460546248 17.5800406170 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.051373136263066 @@ 3 2 -459.612656624347210 @@ 3 3 -459.582840557171551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2888 % Double Excitation Contribution (+/-): 0.1253 % / 1.5859 % ||T1||/||T2|| : 7.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.979614 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.092403 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7517 % Double Excitation Contribution (+/-): 1.6976 % / 52.5507 % ||T1||/||T2|| : 0.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.313771 | | 1 3 | 2 2 | 27 | | 0.557778 | | 1 3 | 6 2 | 31 | | 0.159682 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.673344 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.166930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.135280 Printed all double excitations greater than 0.147307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3258 % Double Excitation Contribution (+/-): 0.1249 % / 9.5494 % ||T1||/||T2|| : 3.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.927238 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.283148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190080 Printed all double excitations greater than 0.062207 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.6819599396 18.5570739336 2 0.8425035371 22.9256874456 3 0.8459613017 23.0197780070 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.546935242356142 @@ 4 2 -459.386391644931962 @@ 4 3 -459.382933880318603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6206 % Double Excitation Contribution : 99.3794 % ||T1||/||T2|| : 0.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.045206 | | 2 3 | 2 2 | 16 | | -0.032460 | | 3 2 | 1 2 | 9 | | -0.045206 | | 3 2 | 2 2 | 10 | | -0.032460 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.015755 Printed all double excitations greater than 0.199378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8053 % Double Excitation Contribution : 3.1947 % ||T1||/||T2|| : 5.5047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695638 | | 3 2 | 1 2 | 9 | | -0.695638 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039176 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039176 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039176 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8102 % Double Excitation Contribution : 3.1898 % ||T1||/||T2|| : 5.5091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695367 | | 3 2 | 1 2 | 9 | | 0.695367 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037511 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037511 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.6266168991 17.0511131950 2 0.8072702165 21.9669400218 3 0.8452873759 23.0014395528 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.602278282865427 @@ 4 2 -459.421624965528849 @@ 4 3 -459.383607806129589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5800 % Double Excitation Contribution (+/-): 0.2892 % / 98.1308 % ||T1||/||T2|| : 0.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.071307 | | 2 3 | 2 2 | 16 | | 0.052978 | | 3 2 | 1 2 | 9 | | -0.071307 | | 3 2 | 2 2 | 10 | | -0.052978 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.941558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.025139 Printed all double excitations greater than 0.198414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2887 % Double Excitation Contribution (+/-): 0.1003 % / 0.6109 % ||T1||/||T2|| : 11.8150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703317 | | 3 2 | 1 2 | 9 | | 0.703317 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018795 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0452 % Double Excitation Contribution (+/-): 0.1301 % / 0.8247 % ||T1||/||T2|| : 10.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703428 | | 3 2 | 1 2 | 9 | | 0.703428 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.020296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019542 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2288951820058855 Iter. 1: Coupled cluster CC3 energy : -460.2317530854573988 Iter. 2: Coupled cluster CC3 energy : -460.2320104552166526 Iter. 3: Coupled cluster CC3 energy : -460.2321468787012009 Iter. 4: Coupled cluster CC3 energy : -460.2321547255472183 Iter. 5: Coupled cluster CC3 energy : -460.2321520298822861 Iter. 6: Coupled cluster CC3 energy : -460.2321512339224796 Iter. 7: Coupled cluster CC3 energy : -460.2321510486390821 Iter. 8: Coupled cluster CC3 energy : -460.2321510528902877 CC3 energy converged to within 0.10D-07 is -460.232151052890 Final 2-norm of the CC vector function: 1.00552301D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2288951820 Total CC3 energy: -460.2321510529 +--------------------------------------------+ ! 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: 2705 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= 0.738458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908970060 10.6368486180 2 0.5874314045 15.9848216438 3 0.6869803219 18.6936854830 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.841254046847098 @@ 1 2 -459.644719648430282 @@ 1 3 -459.545170731022552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8149 % Double Excitation Contribution : 5.1851 % ||T1||/||T2|| : 4.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055552 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.140960 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3130 % Double Excitation Contribution : 64.6870 % ||T1||/||T2|| : 0.7389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.557035 | | 1 1 | 1 5 | 33 | | 0.122787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.336540 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.433443 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.433443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 Printed all single excitations greater than 0.118850 Printed all double excitations greater than 0.160856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5705 % Double Excitation Contribution : 65.4295 % ||T1||/||T2|| : 0.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.521323 | | 1 1 | 1 5 | 33 | | 0.186917 | | 1 1 | 6 5 | 38 | | 0.119177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.437306 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.219261 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.388469 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.388469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.117593 Printed all double excitations greater than 0.161777 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= 0.686980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391026 10.640348 2 0.588799 16.022026 3 0.688057 18.722978 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= 0.688057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391023 10.640286 2 0.588776 16.021417 3 0.688038 18.722470 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.544112937023385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8306 % Double Excitation Contribution : 5.1694 % ||T1||/||T2|| : 4.2831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055361 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.140594 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194762 Printed all double excitations greater than 0.045472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9139 % Double Excitation Contribution : 64.0861 % ||T1||/||T2|| : 0.7486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.561982 | | 1 1 | 1 5 | 33 | | 0.123141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.336758 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.429451 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.429451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9018 Printed all single excitations greater than 0.119856 Printed all double excitations greater than 0.160108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2790 % Double Excitation Contribution : 65.7210 % ||T1||/||T2|| : 0.7222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.519075 | | 1 1 | 1 5 | 33 | | 0.185651 | | 1 1 | 6 5 | 38 | | 0.118830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.434810 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.218473 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.391621 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.391621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.117096 Printed all double excitations greater than 0.162137 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= 0.588776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391256 10.646605 2 0.591192 16.087151 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= 0.591192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391251 10.646478 2 0.591153 16.086087 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.640998211060037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8584 % Double Excitation Contribution : 5.1416 % ||T1||/||T2|| : 4.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055002 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.139958 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0066 % Double Excitation Contribution : 62.9934 % ||T1||/||T2|| : 0.7665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.570881 | | 1 1 | 1 5 | 33 | | 0.123739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.337118 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.422168 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.422168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9007 Printed all single excitations greater than 0.121666 Printed all double excitations greater than 0.158737 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391675 10.658007 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391674 10.657988 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.840477181124243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9093 % Double Excitation Contribution : 5.0907 % ||T1||/||T2|| : 4.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.961199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.054438 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.138724 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045125 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.702828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2294873186 6.2446675985 2 0.6316598535 17.1883389645 3 0.7016019140 19.0915592451 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.002663734263251 @@ 1 2 -459.600491199355986 @@ 1 3 -459.530549138862341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4349 % Double Excitation Contribution (+/-): 0.1037 % / 0.4614 % ||T1||/||T2|| : 13.2651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.974491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022231 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022453 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016039 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019526 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5990 % Double Excitation Contribution (+/-): 0.1230 % / 4.2780 % ||T1||/||T2|| : 4.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.917810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.092316 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046397 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042278 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042278 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048335 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055857 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055857 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048335 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055857 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9573 % Double Excitation Contribution (+/-): 0.1454 % / 0.8973 % ||T1||/||T2|| : 9.7421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.971145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026820 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.049846 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020422 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= 0.701602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229488 6.244675 2 0.631659 17.188323 3 0.701602 19.091572 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.530548659289877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4349 % Double Excitation Contribution (+/-): 0.1037 % / 0.4614 % ||T1||/||T2|| : 13.2651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.974491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022231 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022453 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016039 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019526 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5990 % Double Excitation Contribution (+/-): 0.1230 % / 4.2780 % ||T1||/||T2|| : 4.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.917811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.092316 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046397 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042278 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042278 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048335 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055857 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055857 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048335 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055857 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9574 % Double Excitation Contribution (+/-): 0.1454 % / 0.8973 % ||T1||/||T2|| : 9.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.971146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026821 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.049845 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020422 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= 0.631659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229525 6.245702 2 0.631843 17.193335 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= 0.631843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229525 6.245701 2 0.631844 17.193337 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.600307530330610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4359 % Double Excitation Contribution (+/-): 0.1036 % / 0.4605 % ||T1||/||T2|| : 13.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.974490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022168 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022422 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016028 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019511 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6243 % Double Excitation Contribution (+/-): 0.1224 % / 4.2533 % ||T1||/||T2|| : 4.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.917884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.091829 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046242 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042187 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042187 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048288 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055718 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055718 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048288 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055718 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041836 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229722 6.251041 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229721 6.251040 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.002429559122049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4412 % Double Excitation Contribution (+/-): 0.1030 % / 0.4558 % ||T1||/||T2|| : 13.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.974479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021853 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022264 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015973 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019439 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014951 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.681369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907330738 5.1901109514 2 0.6129451472 16.6790859000 3 0.6520642454 17.7435707113 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.041417979139965 @@ 2 2 -459.619205905695026 @@ 2 3 -459.580086807483326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0039 % Double Excitation Contribution : 9.9961 % ||T1||/||T2|| : 3.0006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.939760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.250199 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068577 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189741 Printed all double excitations greater than 0.063233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9381 % Double Excitation Contribution : 84.0619 % ||T1||/||T2|| : 0.4354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.259283 | | 1 2 | 2 2 | 25 | | 0.280664 | | 1 2 | 6 2 | 29 | | 0.094598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.858302 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.207051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.079845 Printed all double excitations greater than 0.183371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0690 % Double Excitation Contribution : 19.9310 % ||T1||/||T2|| : 2.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | -0.888003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.357414 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.148197 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.104340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178963 Printed all double excitations greater than 0.089288 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= 0.652064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190806 5.192091 2 0.613538 16.695226 3 0.652207 17.747464 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= 0.652207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190806 5.192082 2 0.613535 16.695149 3 0.652207 17.747450 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.579944248874142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0305 % Double Excitation Contribution : 9.9695 % ||T1||/||T2|| : 3.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.939907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.249728 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068520 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189769 Printed all double excitations greater than 0.063149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2032 % Double Excitation Contribution : 83.7968 % ||T1||/||T2|| : 0.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.259118 | | 1 2 | 2 2 | 25 | | 0.285511 | | 1 2 | 6 2 | 29 | | 0.094422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.856468 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.207866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.080506 Printed all double excitations greater than 0.183081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7183 % Double Excitation Contribution : 20.2817 % ||T1||/||T2|| : 1.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | -0.886006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.363137 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.146111 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.104352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178570 Printed all double excitations greater than 0.090071 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= 0.613535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190900 5.194652 2 0.614294 16.715780 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= 0.614294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190898 5.194607 2 0.614279 16.715384 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.617871973574722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0644 % Double Excitation Contribution : 9.9356 % ||T1||/||T2|| : 3.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.940094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.249138 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068444 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189805 Printed all double excitations greater than 0.063042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5583 % Double Excitation Contribution : 83.4417 % ||T1||/||T2|| : 0.4455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.258908 | | 1 2 | 2 2 | 25 | | 0.291857 | | 1 2 | 6 2 | 29 | | 0.094183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.854021 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.208921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.081384 Printed all double excitations greater than 0.182693 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191804 5.219259 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191803 5.219215 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 -460.040348438139802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3685 % Double Excitation Contribution : 9.6315 % ||T1||/||T2|| : 3.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.941768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.243779 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.067727 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.190125 Printed all double excitations greater than 0.062069 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.646055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738665825 4.7311503776 2 0.5639909297 15.3469738777 3 0.6379126945 17.3584874237 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.058284470394824 @@ 2 2 -459.668160123236532 @@ 2 3 -459.594238358344228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8923 % Double Excitation Contribution (+/-): 0.1356 % / 1.9721 % ||T1||/||T2|| : 6.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.108316 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5614 % Double Excitation Contribution (+/-): 1.7497 % / 75.6889 % ||T1||/||T2|| : 0.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.365815 | | 1 2 | 2 2 | 25 | | 0.190542 | | 1 2 | 3 2 | 26 | | -0.113182 | | 1 2 | 6 2 | 29 | | 0.197366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.827445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.094998 Printed all double excitations greater than 0.175998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7560 % Double Excitation Contribution (+/-): 0.3797 % / 2.8644 % ||T1||/||T2|| : 5.4613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.965517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.093850 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049098 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.098486 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.045440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036022 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= 0.637913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173877 4.731426 2 0.564177 15.352048 3 0.637926 17.358853 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.594224926816594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8937 % Double Excitation Contribution (+/-): 0.1355 % / 1.9707 % ||T1||/||T2|| : 6.8174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.108253 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5777 % Double Excitation Contribution (+/-): 1.7506 % / 75.6716 % ||T1||/||T2|| : 0.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.365714 | | 1 2 | 2 2 | 25 | | 0.191135 | | 1 2 | 3 2 | 26 | | -0.113204 | | 1 2 | 6 2 | 29 | | 0.197377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.827310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.095032 Printed all double excitations greater than 0.175980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7546 % Double Excitation Contribution (+/-): 0.3786 % / 2.8668 % ||T1||/||T2|| : 5.4601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.965519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.094111 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049011 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.098371 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.045438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036030 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= 0.564177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174012 4.735108 2 0.565803 15.396277 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= 0.565803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174010 4.735066 2 0.565771 15.395409 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.666380167440025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9077 % Double Excitation Contribution (+/-): 0.1352 % / 1.9572 % ||T1||/||T2|| : 6.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.107710 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7422 % Double Excitation Contribution (+/-): 1.7582 % / 75.4996 % ||T1||/||T2|| : 0.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.364931 | | 1 2 | 2 2 | 25 | | 0.196585 | | 1 2 | 3 2 | 26 | | -0.113205 | | 1 2 | 6 2 | 29 | | 0.197561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.095378 Printed all double excitations greater than 0.175793 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174626 4.751806 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174625 4.751801 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.057525575973784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9674 % Double Excitation Contribution (+/-): 0.1335 % / 1.8990 % ||T1||/||T2|| : 6.9425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.105365 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.033827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028514 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.681369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907330738 5.1901109514 2 0.6129451472 16.6790859000 3 0.6520642454 17.7435707113 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.041417979139965 @@ 3 2 -459.619205905695026 @@ 3 3 -459.580086807483326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0039 % Double Excitation Contribution : 9.9961 % ||T1||/||T2|| : 3.0006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.939760 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069911 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.250199 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189741 Printed all double excitations greater than 0.063233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9381 % Double Excitation Contribution : 84.0619 % ||T1||/||T2|| : 0.4354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.259283 | | 1 3 | 2 2 | 27 | | 0.280664 | | 1 3 | 6 2 | 31 | | 0.094598 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.858302 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.207051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.079845 Printed all double excitations greater than 0.183371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0690 % Double Excitation Contribution : 19.9310 % ||T1||/||T2|| : 2.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | -0.888003 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.357414 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.148197 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.104340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178963 Printed all double excitations greater than 0.089288 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= 0.652064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190806 5.192091 2 0.613538 16.695226 3 0.652207 17.747464 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= 0.652207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190806 5.192082 2 0.613535 16.695149 3 0.652207 17.747450 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.579944248874142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0305 % Double Excitation Contribution : 9.9695 % ||T1||/||T2|| : 3.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.939907 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069878 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.249728 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189769 Printed all double excitations greater than 0.063149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2032 % Double Excitation Contribution : 83.7968 % ||T1||/||T2|| : 0.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.259118 | | 1 3 | 2 2 | 27 | | 0.285511 | | 1 3 | 6 2 | 31 | | 0.094422 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.856468 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.207866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.080506 Printed all double excitations greater than 0.183081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7183 % Double Excitation Contribution : 20.2817 % ||T1||/||T2|| : 1.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | -0.886006 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.363137 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.146111 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.104352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178570 Printed all double excitations greater than 0.090071 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= 0.613535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190900 5.194652 2 0.614294 16.715780 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= 0.614294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190898 5.194607 2 0.614279 16.715384 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.617871973574722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0644 % Double Excitation Contribution : 9.9356 % ||T1||/||T2|| : 3.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.940094 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069827 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.249138 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189805 Printed all double excitations greater than 0.063042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5583 % Double Excitation Contribution : 83.4417 % ||T1||/||T2|| : 0.4455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.258908 | | 1 3 | 2 2 | 27 | | 0.291857 | | 1 3 | 6 2 | 31 | | 0.094183 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.854021 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.208921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.081384 Printed all double excitations greater than 0.182693 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191804 5.219259 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191803 5.219215 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 -460.040348438139802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3685 % Double Excitation Contribution : 9.6315 % ||T1||/||T2|| : 3.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.941768 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069327 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.243779 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.067727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.190125 Printed all double excitations greater than 0.062069 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.646055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738665825 4.7311503776 2 0.5639909297 15.3469738777 3 0.6379126945 17.3584874237 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.058284470394824 @@ 3 2 -459.668160123236476 @@ 3 3 -459.594238358344171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8923 % Double Excitation Contribution (+/-): 0.1356 % / 1.9721 % ||T1||/||T2|| : 6.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977157 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.108316 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5614 % Double Excitation Contribution (+/-): 1.7497 % / 75.6889 % ||T1||/||T2|| : 0.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.365815 | | 1 3 | 2 2 | 27 | | 0.190542 | | 1 3 | 3 2 | 28 | | -0.113182 | | 1 3 | 6 2 | 31 | | 0.197366 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.827445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.094998 Printed all double excitations greater than 0.175998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7560 % Double Excitation Contribution (+/-): 0.3797 % / 2.8644 % ||T1||/||T2|| : 5.4613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.965517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.093850 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049098 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.098486 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.045440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036022 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= 0.637913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173877 4.731426 2 0.564177 15.352048 3 0.637926 17.358853 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.594224926816594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8937 % Double Excitation Contribution (+/-): 0.1355 % / 1.9707 % ||T1||/||T2|| : 6.8174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977166 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.108253 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5777 % Double Excitation Contribution (+/-): 1.7506 % / 75.6716 % ||T1||/||T2|| : 0.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.365714 | | 1 3 | 2 2 | 27 | | 0.191135 | | 1 3 | 3 2 | 28 | | -0.113204 | | 1 3 | 6 2 | 31 | | 0.197377 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.827310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.095032 Printed all double excitations greater than 0.175980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7546 % Double Excitation Contribution (+/-): 0.3786 % / 2.8668 % ||T1||/||T2|| : 5.4601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.965519 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.094111 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049011 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.098371 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.045438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036030 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= 0.564177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174012 4.735108 2 0.565803 15.396277 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= 0.565803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174010 4.735066 2 0.565771 15.395409 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.666380167440025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9077 % Double Excitation Contribution (+/-): 0.1352 % / 1.9572 % ||T1||/||T2|| : 6.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977255 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.107710 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7422 % Double Excitation Contribution (+/-): 1.7582 % / 75.4996 % ||T1||/||T2|| : 0.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.364931 | | 1 3 | 2 2 | 27 | | 0.196585 | | 1 3 | 3 2 | 28 | | -0.113205 | | 1 3 | 6 2 | 31 | | 0.197561 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.095378 Printed all double excitations greater than 0.175793 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174626 4.751806 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174625 4.751801 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.057525575973784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9674 % Double Excitation Contribution (+/-): 0.1335 % / 1.8990 % ||T1||/||T2|| : 6.9425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977629 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.105365 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028514 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.845961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5796368659 15.7727214600 2 0.8400241226 22.8582191461 3 0.8432151653 22.9450518351 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.652514186999724 @@ 4 2 -459.392126930276902 @@ 4 3 -459.388935887575371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2081 % Double Excitation Contribution : 99.7919 % ||T1||/||T2|| : 0.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.021703 | | 2 3 | 2 2 | 16 | | -0.023796 | | 3 2 | 1 2 | 9 | | -0.021703 | | 3 2 | 2 2 | 10 | | -0.023796 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.009124 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5463 % Double Excitation Contribution : 3.4537 % ||T1||/||T2|| : 5.2872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694731 | | 3 2 | 1 2 | 9 | | -0.694731 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6376 % Double Excitation Contribution : 3.3624 % ||T1||/||T2|| : 5.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694854 | | 3 2 | 1 2 | 9 | | 0.694854 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038187 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036674 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= 0.843215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579785 15.776757 2 0.840027 22.858284 3 0.843218 22.945133 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.388932904409103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2084 % Double Excitation Contribution : 99.7916 % ||T1||/||T2|| : 0.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.021728 | | 2 3 | 2 2 | 16 | | -0.023801 | | 3 2 | 1 2 | 9 | | -0.021728 | | 3 2 | 2 2 | 10 | | -0.023801 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.009130 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5463 % Double Excitation Contribution : 3.4537 % ||T1||/||T2|| : 5.2872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694731 | | 3 2 | 1 2 | 9 | | -0.694731 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6375 % Double Excitation Contribution : 3.3625 % ||T1||/||T2|| : 5.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694854 | | 3 2 | 1 2 | 9 | | 0.694854 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038187 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036674 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= 0.840027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579956 15.781419 2 0.840029 22.858359 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.392121785660834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2086 % Double Excitation Contribution : 99.7914 % ||T1||/||T2|| : 0.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.021746 | | 2 3 | 2 2 | 16 | | -0.023812 | | 3 2 | 1 2 | 9 | | -0.021746 | | 3 2 | 2 2 | 10 | | -0.023812 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.009135 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5463 % Double Excitation Contribution : 3.4537 % ||T1||/||T2|| : 5.2872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694731 | | 3 2 | 1 2 | 9 | | -0.694731 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037168 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592098 16.111794 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591601 16.098270 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591621 16.098828 Converged root to diff. -0.000021 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.640529994147869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2341 % Double Excitation Contribution : 99.7659 % ||T1||/||T2|| : 0.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.023769 | | 2 3 | 2 2 | 16 | | -0.024532 | | 3 2 | 1 2 | 9 | | -0.023769 | | 3 2 | 2 2 | 10 | | -0.024532 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.961847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.009676 Printed all double excitations greater than 0.199766 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.845287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5232620066 14.2386835042 2 0.8046736447 21.8962837096 3 0.8426580218 22.9298911878 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.708889046284412 @@ 4 2 -459.427477408189873 @@ 4 3 -459.389493031127643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5419 % Double Excitation Contribution (+/-): 0.2120 % / 99.2461 % ||T1||/||T2|| : 0.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.034998 | | 2 3 | 2 2 | 16 | | 0.038465 | | 3 2 | 1 2 | 9 | | -0.034998 | | 3 2 | 2 2 | 10 | | -0.038465 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.014722 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2114 % Double Excitation Contribution (+/-): 0.1047 % / 0.6839 % ||T1||/||T2|| : 11.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703085 | | 3 2 | 1 2 | 9 | | 0.703085 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019107 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9188 % Double Excitation Contribution (+/-): 0.1863 % / 0.8949 % ||T1||/||T2|| : 9.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703080 | | 3 2 | 1 2 | 9 | | 0.703080 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.021452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020796 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= 0.842658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523409 14.242677 2 0.804675 21.896332 3 0.842660 22.929945 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.389491044922465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5426 % Double Excitation Contribution (+/-): 0.2121 % / 99.2453 % ||T1||/||T2|| : 0.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.035037 | | 2 3 | 2 2 | 16 | | 0.038476 | | 3 2 | 1 2 | 9 | | -0.035037 | | 3 2 | 2 2 | 10 | | -0.038476 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.014732 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2114 % Double Excitation Contribution (+/-): 0.1047 % / 0.6839 % ||T1||/||T2|| : 11.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703085 | | 3 2 | 1 2 | 9 | | 0.703085 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019107 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9188 % Double Excitation Contribution (+/-): 0.1863 % / 0.8949 % ||T1||/||T2|| : 9.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703080 | | 3 2 | 1 2 | 9 | | 0.703080 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.021453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020796 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= 0.804675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525481 14.299054 2 0.804714 21.897381 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.427437093551475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5531 % Double Excitation Contribution (+/-): 0.2137 % / 99.2333 % ||T1||/||T2|| : 0.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.035548 | | 2 3 | 2 2 | 16 | | 0.038688 | | 3 2 | 1 2 | 9 | | -0.035548 | | 3 2 | 2 2 | 10 | | -0.038688 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.014874 Printed all double excitations greater than 0.199446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2122 % Double Excitation Contribution (+/-): 0.1046 % / 0.6832 % ||T1||/||T2|| : 11.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703088 | | 3 2 | 1 2 | 9 | | 0.703088 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019101 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017752 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538326 14.648600 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537813 14.634643 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537834 14.635200 Converged root to diff. -0.000020 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.694317335128233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6249 % Double Excitation Contribution (+/-): 0.2224 % / 99.1528 % ||T1||/||T2|| : 0.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.039071 | | 2 3 | 2 2 | 16 | | 0.039908 | | 3 2 | 1 2 | 9 | | -0.039071 | | 3 2 | 2 2 | 10 | | -0.039908 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.959051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.015810 Printed all double excitations greater than 0.199374 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0517038819 Total MP2 energy: -460.2114479909 Total CC2 energy: -460.2122361545 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3969906 | 10.80266 | 87129.364 | 97.67 | | ^1A1 | 2 | 0.7309217 | 19.88939 | 160418.764 | 90.30 | | ^1A1 | 3 | 0.8030080 | 21.85096 | 176239.890 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2277553 | 6.19754 | 49986.520 | 99.62 | | ^3A1 | 2 | 0.6685931 | 18.19334 | 146739.213 | 98.81 | | ^3A1 | 3 | 0.7038407 | 19.15248 | 154475.177 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2045324 | 5.56561 | 44889.682 | 96.31 | | ^1B1 | 2 | 0.6587595 | 17.92576 | 144581.001 | 94.98 | | ^1B1 | 3 | 0.8209139 | 22.33820 | 180169.784 | 97.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1817889 | 4.94673 | 39898.044 | 99.11 | | ^3B1 | 2 | 0.6447370 | 17.54419 | 141503.424 | 98.43 | | ^3B1 | 3 | 0.7861681 | 21.39272 | 172543.962 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2045324 | 5.56561 | 44889.682 | 96.31 | | ^1B2 | 2 | 0.6587595 | 17.92576 | 144581.001 | 94.98 | | ^1B2 | 3 | 0.8209139 | 22.33820 | 180169.784 | 97.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1817889 | 4.94673 | 39898.044 | 99.11 | | ^3B2 | 2 | 0.6447370 | 17.54419 | 141503.424 | 98.43 | | ^3B2 | 3 | 0.7861681 | 21.39272 | 172543.962 | 99.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8506215 | 23.14659 | 186689.838 | 98.48 | | ^1A2 | 2 | 0.8516261 | 23.17392 | 186910.313 | 98.38 | | ^1A2 | 3 | 0.9548203 | 25.98198 | 209558.835 | 98.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8125031 | 22.10933 | 178323.811 | 99.61 | | ^3A2 | 2 | 0.8536598 | 23.22927 | 187356.673 | 99.53 | | ^3A2 | 3 | 0.9154889 | 24.91172 | 200926.591 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8152455566 2 ^1A1 -459.4813144771 3 ^1A1 -459.4092281234 1 ^3A1 -459.9844808106 2 ^3A1 -459.5436431010 3 ^3A1 -459.5083954524 1 ^1B1 -460.0077037142 2 ^1B1 -459.5534766383 3 ^1B1 -459.3913222095 1 ^3B1 -460.0304472881 2 ^3B1 -459.5674991077 3 ^3B1 -459.4260680124 1 ^1B2 -460.0077037142 2 ^1B2 -459.5534766383 3 ^1B2 -459.3913222095 1 ^3B2 -460.0304472881 2 ^3B2 -459.5674991077 3 ^3B2 -459.4260680124 1 ^1A2 -459.3616146556 2 ^1A2 -459.3606100991 3 ^1A2 -459.2574158403 1 ^3A2 -459.3997330810 2 ^3A2 -459.3585763322 3 ^3A2 -459.2967472384 Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2122361545 Total CCSD energy: -460.2288951820 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3949705 | 10.74769 | 86686.000 | 95.53 | | ^1A1 | 2 | 0.6327529 | 17.21808 | 138873.212 | 60.32 | | ^1A1 | 3 | 0.7384581 | 20.09447 | 162072.811 | 19.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2292624 | 6.23855 | 50317.278 | 99.47 | | ^3A1 | 2 | 0.6362459 | 17.31313 | 139639.838 | 96.38 | | ^3A1 | 3 | 0.7028284 | 19.12493 | 154253.005 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1960550 | 5.33493 | 43029.088 | 91.92 | | ^1B1 | 2 | 0.6452265 | 17.55751 | 141610.848 | 71.62 | | ^1B1 | 3 | 0.6813693 | 18.54100 | 149543.281 | 20.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1775220 | 4.83062 | 38961.585 | 98.29 | | ^3B1 | 2 | 0.6162386 | 16.76870 | 135248.729 | 45.75 | | ^3B1 | 3 | 0.6460546 | 17.58004 | 141792.599 | 90.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1960550 | 5.33493 | 43029.088 | 91.92 | | ^1B2 | 2 | 0.6452265 | 17.55751 | 141610.848 | 71.62 | | ^1B2 | 3 | 0.6813693 | 18.54100 | 149543.281 | 20.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1775220 | 4.83062 | 38961.585 | 98.29 | | ^3B2 | 2 | 0.6162386 | 16.76870 | 135248.729 | 45.75 | | ^3B2 | 3 | 0.6460546 | 17.58004 | 141792.599 | 90.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6819599 | 18.55707 | 149672.905 | 0.62 | | ^1A2 | 2 | 0.8425035 | 22.92569 | 184908.152 | 96.81 | | ^1A2 | 3 | 0.8459613 | 23.01978 | 185667.043 | 96.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6266169 | 17.05111 | 137526.512 | 1.58 | | ^3A2 | 2 | 0.8072702 | 21.96694 | 177175.332 | 99.29 | | ^3A2 | 3 | 0.8452874 | 23.00144 | 185519.134 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8339246990 2 ^1A1 -459.5961422651 3 ^1A1 -459.4904371144 1 ^3A1 -459.9996327913 2 ^3A1 -459.5926492616 3 ^3A1 -459.5260667690 1 ^1B1 -460.0328402282 2 ^1B1 -459.5836686749 3 ^1B1 -459.5475258522 1 ^3B1 -460.0513731363 2 ^3B1 -459.6126566243 3 ^3B1 -459.5828405572 1 ^1B2 -460.0328402282 2 ^1B2 -459.5836686749 3 ^1B2 -459.5475258522 1 ^3B2 -460.0513731363 2 ^3B2 -459.6126566243 3 ^3B2 -459.5828405572 1 ^1A2 -459.5469352424 2 ^1A2 -459.3863916449 3 ^1A2 -459.3829338803 1 ^3A2 -459.6022782829 2 ^3A2 -459.4216249655 3 ^3A2 -459.3836078061 Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2288951820 Total CC3 energy: -460.2321510529 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3916739 | 10.65799 | 85962.478 | 94.91 | | ^1A1 | 2 | 0.5911528 | 16.08609 | 129743.051 | 37.01 | | ^1A1 | 3 | 0.6880381 | 18.72247 | 151006.910 | 34.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2297215 | 6.25104 | 50418.040 | 99.44 | | ^3A1 | 2 | 0.6318435 | 17.19334 | 138673.623 | 95.62 | | ^3A1 | 3 | 0.7016024 | 19.09157 | 153983.925 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1918026 | 5.21921 | 42095.808 | 90.37 | | ^1B1 | 2 | 0.6142791 | 16.71538 | 134818.673 | 16.56 | | ^1B1 | 3 | 0.6522068 | 17.74745 | 143142.847 | 79.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1746255 | 4.75180 | 38325.862 | 97.97 | | ^3B1 | 2 | 0.5657709 | 15.39541 | 124172.355 | 22.74 | | ^3B1 | 3 | 0.6379261 | 17.35885 | 140008.600 | 96.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1918026 | 5.21921 | 42095.808 | 90.37 | | ^1B2 | 2 | 0.6142791 | 16.71538 | 134818.673 | 16.56 | | ^1B2 | 3 | 0.6522068 | 17.74745 | 143142.847 | 79.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1746255 | 4.75180 | 38325.862 | 97.97 | | ^3B2 | 2 | 0.5657709 | 15.39541 | 124172.355 | 22.74 | | ^3B2 | 3 | 0.6379261 | 17.35885 | 140008.600 | 96.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5916211 | 16.09883 | 129845.813 | 0.23 | | ^1A2 | 2 | 0.8400293 | 22.85836 | 184365.112 | 96.55 | | ^1A2 | 3 | 0.8432181 | 22.94513 | 185064.991 | 96.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5378337 | 14.63520 | 118040.856 | 0.62 | | ^3A2 | 2 | 0.8047140 | 21.89738 | 176614.298 | 99.21 | | ^3A2 | 3 | 0.8426600 | 22.92995 | 184942.493 | 98.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8404771811 2 ^1A1 -459.6409982111 3 ^1A1 -459.5441129370 1 ^3A1 -460.0024295591 2 ^3A1 -459.6003075303 3 ^3A1 -459.5305486593 1 ^1B1 -460.0403484381 2 ^1B1 -459.6178719736 3 ^1B1 -459.5799442489 1 ^3B1 -460.0575255760 2 ^3B1 -459.6663801674 3 ^3B1 -459.5942249268 1 ^1B2 -460.0403484381 2 ^1B2 -459.6178719736 3 ^1B2 -459.5799442489 1 ^3B2 -460.0575255760 2 ^3B2 -459.6663801674 3 ^3B2 -459.5942249268 1 ^1A2 -459.6405299941 2 ^1A2 -459.3921217857 3 ^1A2 -459.3889329044 1 ^3A2 -459.6943173351 2 ^3A2 -459.4274370936 3 ^3A2 -459.3894910449 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 415.814 126.002 Date and time (Linux) : Thu Jan 16 08:22:34 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 56 seconds Total wall time used in DALTON: 2 minutes 6 seconds Date and time (Linux) : Thu Jan 16 08:22:34 2020 Host name : nazare094.cluster