************************************************************************ *************** 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 08:08:33 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.05602657 Isotope 1 1 : 0.00000000 0.00000000 -1.94397343 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 -1.9439734263 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.097255 0.000000 1.000000 0.000000 IC 1.097255 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 460584.68 MHz ( 15.363451 cm-1) @ Nuclear repulsion energy : 8.500000000000 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 -0.99152167 -2.52019655 -8.40647083 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 -104.884487 -10.694054 -8.073738 -2.548824 -0.689252 -0.266734 -0.222224 -0.079826 -0.017009 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 08:08:33 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 -Implicit frozen core calculation -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 -459.909164986 1.38D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002456 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.033273875 2.80D-01 -1.24D-01 5 2 2 0 Virial theorem: -V/T = 1.998481 @ MULPOP H 0.01; Cl -0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.040970398 7.62D-02 -7.70D-03 5 2 2 0 Virial theorem: -V/T = 1.999164 @ MULPOP H 0.03; Cl -0.03; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.041648014 1.57D-02 -6.78D-04 5 2 2 0 Virial theorem: -V/T = 1.998993 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 5 -460.041688069 1.89D-03 -4.01D-05 5 2 2 0 Virial theorem: -V/T = 1.998998 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 6 -460.041688545 3.39D-04 -4.76D-07 5 2 2 0 Virial theorem: -V/T = 1.999000 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 7 -460.041688557 8.24D-05 -1.25D-08 5 2 2 0 Virial theorem: -V/T = 1.999001 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 8 -460.041688558 1.40D-05 -9.36D-10 5 2 2 0 Virial theorem: -V/T = 1.999001 @ MULPOP H 0.05; Cl -0.05; ----------------------------------------------------------------------------- @ 9 -460.041688558 7.83D-07 -2.56D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.041688558066 7.83D-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 -104.83394639 -10.56557190 -8.03592949 -1.16756929 -0.66296866 0.19286296 0.48328606 0.73157958 0.97628294 0.99131765 1.51234296 2.92998373 3.29302712 2 B1 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658 3 B2 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658 4 A2 0.97628294 E(LUMO) : 0.19286296 au (symmetry 1) - E(HOMO) : -0.47776313 au (symmetry 2) ------------------------------------------ gap : 0.67062610 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.027 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.041688558066 @ Nuclear repulsion: 8.500000000000 @ Electronic energy: -468.541688558066 @ Final gradient norm: 0.000000783078 Date and time (Linux) : Thu Jan 16 08:08:33 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 -0.0008 0.0027 -0.4727 0.6516 -0.1265 1.4719 2 H :s 0.0001 0.0020 -0.0021 0.2211 -0.2602 -1.9695 -1.0194 3 H :pz 0.0000 -0.0003 0.0007 -0.0485 0.0313 -0.0107 -0.1226 4 Cl :s -1.0000 0.0000 -0.0000 0.0011 0.0022 -0.0241 0.0231 5 Cl :s -0.0001 1.0020 -0.0062 0.0138 0.0076 -0.1398 0.1442 6 Cl :s -0.0007 0.0110 0.0034 -0.8765 -0.3495 0.0721 0.1703 7 Cl :s -0.0003 -0.0011 -0.0009 0.0785 -0.1941 1.4517 -0.5590 8 Cl :pz 0.0000 -0.0069 -0.9999 -0.0202 0.0193 0.0045 -0.0550 9 Cl :pz -0.0000 -0.0024 -0.0002 0.1402 -0.7655 -0.3022 -0.1848 10 Cl :pz 0.0001 0.0022 0.0013 -0.0669 0.1243 -0.7688 0.9447 11 Cl :dxx 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945 12 Cl :dyy 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945 13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0092 0.0367 -0.0343 0.2668 Orbital 8 9 10 11 12 13 1 H :s 0.0342 0.0000 -0.2444 1.8073 3.6352 1.4780 2 H :s -0.0592 -0.0000 2.0196 -0.8693 -1.2487 -1.3930 3 H :pz -0.1694 0.0000 0.2541 -0.4638 1.9361 0.5745 4 Cl :s 0.1121 -0.0000 0.1908 0.0683 -0.0621 -0.0455 5 Cl :s 0.7161 -0.0000 1.2514 0.4391 -0.5412 0.3282 6 Cl :s 1.6694 -0.0000 2.8998 0.8139 -1.6908 3.0554 7 Cl :s -2.4293 0.0000 -5.1977 -1.5915 -0.4306 1.0675 8 Cl :pz 0.1107 0.0000 -0.0958 -0.0674 0.4921 0.1888 9 Cl :pz 1.2647 0.0000 -0.9982 -0.1822 2.6788 1.0794 10 Cl :pz -1.4426 -0.0000 1.9211 0.8044 -0.8106 -0.7985 11 Cl :dxx 0.0904 -0.5000 0.2309 0.3446 0.4095 -1.0243 12 Cl :dyy 0.0904 0.5000 0.2309 0.3446 0.4095 -1.0243 13 Cl :dzz 0.3071 -0.0000 0.0764 -0.4469 -0.6803 -1.3595 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0002 -0.0300 0.0978 -0.2951 1.1612 2 Cl :px 1.0000 0.0017 0.1864 0.0386 -0.0393 3 Cl :px -0.0020 -0.9686 1.7609 0.3851 -0.3348 4 Cl :px 0.0003 -0.0240 -2.0514 -0.2894 -0.0565 5 Cl :dxz -0.0003 0.0194 -0.0982 0.8227 0.7789 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0002 -0.0300 0.0978 -0.2951 1.1612 2 Cl :py 1.0000 0.0017 0.1864 0.0386 -0.0393 3 Cl :py -0.0020 -0.9686 1.7609 0.3851 -0.3348 4 Cl :py 0.0003 -0.0240 -2.0514 -0.2894 -0.0565 5 Cl :dyz -0.0003 0.0194 -0.0982 0.8227 0.7789 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:08:33 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8339 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5656 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0359 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0295 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0295 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.1872079641507298 Iter. 1: Coupled cluster CC2 energy : -460.1872049351934493 Iter. 2: Coupled cluster CC2 energy : -460.1875123722389276 Iter. 3: Coupled cluster CC2 energy : -460.1875286180411422 Iter. 4: Coupled cluster CC2 energy : -460.1875270050601330 Iter. 5: Coupled cluster CC2 energy : -460.1875269113646141 Iter. 6: Coupled cluster CC2 energy : -460.1875269189719688 CC2 energy converged to within 0.10D-07 is -460.187526918972 Final 2-norm of the CC vector function: 2.19449021D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0416885581 Total MP2 energy: -460.1872079642 Total CC2 energy: -460.1875269190 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5608301694 15.2609652154 2 0.8086409026 22.0042382874 3 0.8564407758 23.3049390039 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.626696749595851 @@ 1 2 -459.378886016413276 @@ 1 3 -459.331086143152788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4198 % Double Excitation Contribution : 2.5802 % ||T1||/||T2|| : 6.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.979458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.045593 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.044867 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059182 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.040122 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.041289 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.040122 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.041289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8653 % Double Excitation Contribution : 2.1347 % ||T1||/||T2|| : 6.7709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.915034 | | 2 2 | 2 1 | 18 | | -0.233838 | | 3 3 | 2 1 | 21 | | -0.233835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.041109 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.034691 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040664 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7073 % Double Excitation Contribution : 1.2927 % ||T1||/||T2|| : 8.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.701967 | | 3 3 | 1 1 | 20 | | 0.701968 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.027686 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.027685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022739 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5051682848 13.7463282889 2 0.7035167558 19.1436647406 3 0.7604308137 20.6923750380 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.682358634154582 @@ 1 2 -459.484010163157393 @@ 1 3 -459.427096105224280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3667 % Double Excitation Contribution (+/-): 0.1704 % / 0.4629 % ||T1||/||T2|| : 12.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.952454 | | 1 1 | 2 2 | 10 | | -0.245213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020477 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.017559 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018634 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.016634 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.017622 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018634 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.016634 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.017622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5009 % Double Excitation Contribution (+/-): 0.1176 % / 0.3815 % ||T1||/||T2|| : 14.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.248878 | | 1 1 | 2 2 | 10 | | 0.934938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017324 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014519 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.018140 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.018140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7771 % Double Excitation Contribution (+/-): 0.0742 % / 0.1487 % ||T1||/||T2|| : 21.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.214850 | | 1 1 | 3 2 | 11 | | 0.211744 | | 2 2 | 1 1 | 17 | | 0.665203 | | 3 3 | 1 1 | 20 | | 0.665206 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010532 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010532 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010535 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010533 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199777 Printed all double excitations greater than 0.009443 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3775085181 10.2725293281 2 0.6120874824 16.6557476529 3 0.8356051272 22.7379721647 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.810018400889703 @@ 2 2 -459.575439436600107 @@ 2 3 -459.351921791747770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7948 % Double Excitation Contribution : 2.2052 % ||T1||/||T2|| : 6.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.041022 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.040683 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.031629 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.040492 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039519 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.046619 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.031629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1265 % Double Excitation Contribution : 1.8735 % ||T1||/||T2|| : 7.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.974504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.048252 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.034732 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.031063 | | 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.028006 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.031063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9136 % Double Excitation Contribution : 2.0864 % ||T1||/||T2|| : 6.8505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.982644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041238 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029332 | | 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | 0.030459 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.037815 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.032062 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028889 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3560342647 9.6881851674 2 0.5707126641 15.5298815773 3 0.8076321960 21.9767899850 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.831492654317287 @@ 2 2 -459.616814254834367 @@ 2 3 -459.379894722997165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3490 % Double Excitation Contribution (+/-): 0.1772 % / 0.4737 % ||T1||/||T2|| : 12.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.972884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019833 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018624 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.019380 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.018831 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.024737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5004 % Double Excitation Contribution (+/-): 0.1225 % / 0.3770 % ||T1||/||T2|| : 14.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.015050 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.014176 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.015050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4600 % Double Excitation Contribution (+/-): 0.1319 % / 0.4081 % ||T1||/||T2|| : 13.5711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.977579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.020196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014697 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3775085181 10.2725293281 2 0.6120874824 16.6557476529 3 0.8356051272 22.7379721647 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.810018400889703 @@ 3 2 -459.575439436600107 @@ 3 3 -459.351921791747770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7948 % Double Excitation Contribution : 2.2052 % ||T1||/||T2|| : 6.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.040492 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.040683 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.031629 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.041022 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039519 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.046619 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.031629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1265 % Double Excitation Contribution : 1.8735 % ||T1||/||T2|| : 7.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.974504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.034732 | | 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.028006 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.031063 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.048252 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.031063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9136 % Double Excitation Contribution : 2.0864 % ||T1||/||T2|| : 6.8505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.982644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029332 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.030459 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.041238 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.037815 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.032062 | | 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | -0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028889 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3560342647 9.6881851674 2 0.5707126641 15.5298815773 3 0.8076321960 21.9767899850 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.831492654317287 @@ 3 2 -459.616814254834367 @@ 3 3 -459.379894722997165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3490 % Double Excitation Contribution (+/-): 0.1772 % / 0.4737 % ||T1||/||T2|| : 12.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.972884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019380 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019833 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.018831 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.024737 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5004 % Double Excitation Contribution (+/-): 0.1225 % / 0.3770 % ||T1||/||T2|| : 14.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.014176 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.015050 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.015050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4600 % Double Excitation Contribution (+/-): 0.1319 % / 0.4081 % ||T1||/||T2|| : 13.5711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.977579 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.020196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014697 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8556975395 23.2847145161 2 0.8564407933 23.3049394787 3 0.9195162431 25.0213097771 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.331829379425130 @@ 4 2 -459.331086125704758 @@ 4 3 -459.268010675916742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5516 % Double Excitation Contribution : 1.4484 % ||T1||/||T2|| : 8.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.700746 | | 3 2 | 1 1 | 3 | | 0.700746 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.027645 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.027645 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.027645 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.027645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5515 % Double Excitation Contribution : 1.4485 % ||T1||/||T2|| : 8.2485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701414 | | 3 2 | 1 1 | 3 | | 0.701414 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.027663 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.027663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6320 % Double Excitation Contribution : 1.3680 % ||T1||/||T2|| : 8.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.701005 | | 3 2 | 2 1 | 4 | | 0.701005 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.029311 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.029311 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.029311 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.029311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023393 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.521 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8178131704 22.2538283919 2 0.8585223380 23.3615811930 3 0.8806539348 23.9638125758 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.369713748564266 @@ 4 2 -459.329004580939340 @@ 4 3 -459.306872984173992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6239 % Double Excitation Contribution (+/-): 0.0920 % / 0.2841 % ||T1||/||T2|| : 16.2757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704039 | | 3 2 | 1 1 | 3 | | 0.704039 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.013019 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.013019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5707 % Double Excitation Contribution (+/-): 0.0884 % / 0.3409 % ||T1||/||T2|| : 15.2291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704604 | | 3 2 | 1 1 | 3 | | -0.704604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009943 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.002623 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009826 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002623 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004372 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005537 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004372 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.002949 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.005200 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002741 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005537 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009826 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.005200 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002741 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.005779 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006281 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008595 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.008172 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.003987 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | -0.003495 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005751 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.008172 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.003002 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.004917 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003178 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.004917 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.005339 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003281 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005532 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003281 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005751 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.008172 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.004917 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003281 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.005779 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006281 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008595 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.003002 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.005339 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.008172 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.004917 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003281 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.003987 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005532 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | -0.003495 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.003178 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004780 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.004354 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010387 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008669 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.003917 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.003512 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.004780 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.004577 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.002737 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004894 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005733 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005358 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.010454 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008669 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003512 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.004780 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.002737 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004780 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003740 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.008022 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004077 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004756 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003740 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004362 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004894 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.003660 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004894 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004894 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.010454 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005358 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005733 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.007625 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.008022 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.003660 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005358 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.005358 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004077 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003295 | | 1 1 3 2 | 4 7 1 1 | 11 13 | (+) 191 | -0.002931 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.008163 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004629 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003741 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003461 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005751 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.008163 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004391 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004927 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.004629 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.008163 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.002756 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010674 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.006031 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.003766 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.003414 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.002849 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003391 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003651 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003741 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004629 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004886 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003461 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005751 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.008163 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004391 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004927 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.004629 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003552 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005279 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.002915 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006475 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.002756 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004886 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003552 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010674 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005279 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.002915 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.006031 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.003766 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.003414 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.002849 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006475 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003391 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.002621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6989 % Double Excitation Contribution (+/-): 0.0669 % / 0.2342 % ||T1||/||T2|| : 18.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.701418 | | 3 2 | 2 1 | 4 | | 0.701418 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.013869 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.013869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199699 Printed all double excitations greater than 0.010974 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1875269189719688 Iter. 1: Coupled cluster CCSD energy : -460.2001436137651353 Iter. 2: Coupled cluster CCSD energy : -460.2026748565143066 Iter. 3: Coupled cluster CCSD energy : -460.2027908236048006 Iter. 4: Coupled cluster CCSD energy : -460.2027885071260016 Iter. 5: Coupled cluster CCSD energy : -460.2027855961054001 Iter. 6: Coupled cluster CCSD energy : -460.2027864131241586 Iter. 7: Coupled cluster CCSD energy : -460.2027863686677165 Iter. 8: Coupled cluster CCSD energy : -460.2027863618442893 CCSD energy converged to within 0.10D-07 is -460.202786361844 Final 2-norm of the CC vector function: 7.41491242D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0416885581 Total RSTAR energy: -460.1875269190 Total CCSD energy: -460.2027863618 +--------------------------------------------+ ! 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: 551 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 0.5548197545 15.0974135078 2 0.7998921696 21.7661731523 3 0.8503677737 23.1396842098 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.647966607314686 @@ 1 2 -459.402894192289011 @@ 1 3 -459.352418588149590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9576 % Double Excitation Contribution : 4.0424 % ||T1||/||T2|| : 4.8722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.971902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.053755 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.054515 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.074204 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.044937 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.042613 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.042454 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.044937 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.042613 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.042454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8495 % Double Excitation Contribution : 4.1505 % ||T1||/||T2|| : 4.8056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.901075 | | 2 2 | 2 1 | 18 | | -0.230536 | | 3 3 | 2 1 | 21 | | -0.230536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.051653 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.051196 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.046948 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.046948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0479 % Double Excitation Contribution : 2.9521 % ||T1||/||T2|| : 5.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.696133 | | 3 3 | 1 1 | 20 | | 0.696133 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.047115 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.035150 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.047115 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.035150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034364 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.5009424025 13.6313361816 2 0.6987215632 19.0131809107 3 0.7587428586 20.6464434414 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.701843959340295 @@ 1 2 -459.504064798692525 @@ 1 3 -459.444043503264936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0756 % Double Excitation Contribution (+/-): 0.1755 % / 0.7489 % ||T1||/||T2|| : 10.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.951832 | | 1 1 | 2 2 | 10 | | -0.243906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.024829 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.021739 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021571 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.019305 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021571 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.019305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2011 % Double Excitation Contribution (+/-): 0.1250 % / 0.6740 % ||T1||/||T2|| : 11.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.247366 | | 1 1 | 2 2 | 10 | | 0.935910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023106 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018926 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022657 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6163 % Double Excitation Contribution (+/-): 0.1036 % / 0.2800 % ||T1||/||T2|| : 16.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.235532 | | 1 1 | 3 2 | 11 | | 0.204890 | | 2 2 | 1 1 | 17 | | 0.662796 | | 3 3 | 1 1 | 20 | | 0.662796 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013060 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013060 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013060 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3744290705 10.1887332975 2 0.6073605403 16.5271210163 3 0.8258803531 22.4733475985 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.828357291317673 @@ 2 2 -459.595425821535514 @@ 2 3 -459.376906008788183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8046 % Double Excitation Contribution : 3.1954 % ||T1||/||T2|| : 5.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.049693 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.042506 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.037938 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.056370 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.042504 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.055119 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.037938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9416 % Double Excitation Contribution : 3.0584 % ||T1||/||T2|| : 5.6300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.968450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067259 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046405 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037172 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8026 % Double Excitation Contribution : 4.1974 % ||T1||/||T2|| : 4.7775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.048966 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.055401 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.041506 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053998 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.046569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040975 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3537968324 9.6273015388 2 0.5675957902 15.4450671235 3 0.7998708852 21.7655939748 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.848989529441951 @@ 2 2 -459.635190571630176 @@ 2 3 -459.402915476670614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1436 % Double Excitation Contribution (+/-): 0.1715 % / 0.6849 % ||T1||/||T2|| : 10.7593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.024312 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.020781 | | 2 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.018681 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020749 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.029376 | | 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | -0.018681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.1175 % / 0.6058 % ||T1||/||T2|| : 11.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017361 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019360 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017151 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9706 % Double Excitation Contribution (+/-): 0.1439 % / 0.8856 % ||T1||/||T2|| : 9.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.976724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.028447 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029393 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.022877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020292 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3744290705 10.1887332975 2 0.6073605403 16.5271210163 3 0.8258803531 22.4733475985 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.828357291317673 @@ 3 2 -459.595425821535514 @@ 3 3 -459.376906008788183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8046 % Double Excitation Contribution : 3.1954 % ||T1||/||T2|| : 5.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.056370 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042506 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.037938 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.049693 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.042504 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.055119 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.037938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9416 % Double Excitation Contribution : 3.0584 % ||T1||/||T2|| : 5.6300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.968450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.046405 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037172 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067259 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8026 % Double Excitation Contribution : 4.1974 % ||T1||/||T2|| : 4.7775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971796 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.048966 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.041506 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.055401 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053998 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.046569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040975 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3537968324 9.6273015388 2 0.5675957902 15.4450671235 3 0.7998708852 21.7655939748 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.848989529441951 @@ 3 2 -459.635190571630176 @@ 3 3 -459.402915476670614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1436 % Double Excitation Contribution (+/-): 0.1715 % / 0.6849 % ||T1||/||T2|| : 10.7593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020781 | | 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | -0.018681 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.024312 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020749 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.029376 | | 1 1 3 1 | 4 7 1 2 | 11 15 | (-) 221 | -0.018681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.1175 % / 0.6058 % ||T1||/||T2|| : 11.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017361 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017151 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019360 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9706 % Double Excitation Contribution (+/-): 0.1439 % / 0.8856 % ||T1||/||T2|| : 9.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.976724 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.028447 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.022877 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020292 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8486166109 23.0920326462 2 0.8503679790 23.1396897957 3 0.9138438031 24.8669548346 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.354169750940912 @@ 4 2 -459.352418382870098 @@ 4 3 -459.288942558723591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0124 % Double Excitation Contribution : 2.9876 % ||T1||/||T2|| : 5.6984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695364 | | 3 2 | 1 1 | 3 | | 0.695364 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.034572 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.034572 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.034572 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.034572 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034852 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034852 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034852 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6335 % Double Excitation Contribution : 3.3665 % ||T1||/||T2|| : 5.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694645 | | 3 2 | 1 1 | 3 | | 0.694645 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.046818 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.047015 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.047015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3680 % Double Excitation Contribution : 2.6320 % ||T1||/||T2|| : 6.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.696629 | | 3 2 | 2 1 | 4 | | 0.696629 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036968 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036968 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036968 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032447 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8135617712 22.1381419342 2 0.8492818515 23.1101347649 3 0.8768583628 23.8605298075 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.389224590661399 @@ 4 2 -459.353504510300240 @@ 4 3 -459.325927999057797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3408 % Double Excitation Contribution (+/-): 0.0993 % / 0.5599 % ||T1||/||T2|| : 12.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703070 | | 3 2 | 1 1 | 3 | | 0.703070 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016674 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016674 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017561 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7963 % Double Excitation Contribution (+/-): 0.1267 % / 1.0770 % ||T1||/||T2|| : 9.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702040 | | 3 2 | 1 1 | 3 | | -0.702040 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.038883 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.032539 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.032539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4440 % Double Excitation Contribution (+/-): 0.0717 % / 0.4843 % ||T1||/||T2|| : 13.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700881 | | 3 2 | 2 1 | 4 | | 0.700881 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.019260 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.019260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014913 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2027863618442893 Iter. 1: Coupled cluster CC3 energy : -460.2047812209088988 Iter. 2: Coupled cluster CC3 energy : -460.2049213076672913 Iter. 3: Coupled cluster CC3 energy : -460.2049460055249028 Iter. 4: Coupled cluster CC3 energy : -460.2049461559675478 Iter. 5: Coupled cluster CC3 energy : -460.2049457874188647 Iter. 6: Coupled cluster CC3 energy : -460.2049456815475992 Iter. 7: Coupled cluster CC3 energy : -460.2049456428235885 Iter. 8: Coupled cluster CC3 energy : -460.2049456450352523 CC3 energy converged to within 0.10D-07 is -460.204945645035 Final 2-norm of the CC vector function: 1.21304062D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0416885581 Total RSTAR energy: -460.2027863618 Total CC3 energy: -460.2049456450 +--------------------------------------------+ ! 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: 551 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= 0.850368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5531163143 15.0510605412 2 0.7978448225 21.7104620036 3 0.8471458677 23.0520116867 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.651829330734358 @@ 1 2 -459.407100822584539 @@ 1 3 -459.357799777377238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4168 % Double Excitation Contribution : 4.5832 % ||T1||/||T2|| : 4.5628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056925 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.062643 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078476 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047112 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046456 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045459 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047112 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046456 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3327 % Double Excitation Contribution : 4.6673 % ||T1||/||T2|| : 4.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897449 | | 2 2 | 2 1 | 18 | | -0.229082 | | 3 3 | 2 1 | 21 | | -0.229082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053543 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053559 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048563 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7803 % Double Excitation Contribution : 5.2197 % ||T1||/||T2|| : 4.2612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.687624 | | 3 3 | 1 1 | 20 | | 0.687624 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.067621 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.088698 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.067621 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.088698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045693 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= 0.847146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553117 15.051085 2 0.797847 21.710529 3 0.847150 23.052134 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.357795299002476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4168 % Double Excitation Contribution : 4.5832 % ||T1||/||T2|| : 4.5628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056925 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.062643 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078476 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047112 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046456 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045459 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047112 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046456 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3327 % Double Excitation Contribution : 4.6673 % ||T1||/||T2|| : 4.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897449 | | 2 2 | 2 1 | 18 | | -0.229082 | | 3 3 | 2 1 | 21 | | -0.229082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053543 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053559 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048563 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7803 % Double Excitation Contribution : 5.2197 % ||T1||/||T2|| : 4.2612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.687624 | | 3 3 | 1 1 | 20 | | 0.687624 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.067621 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.088698 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.067621 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.088698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045693 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= 0.797847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553156 15.052130 2 0.797894 21.711808 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.407051365734048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4279 % Double Excitation Contribution : 4.5721 % ||T1||/||T2|| : 4.5685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056861 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.062466 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078402 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047069 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046374 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045400 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047069 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046374 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3417 % Double Excitation Contribution : 4.6583 % ||T1||/||T2|| : 4.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897502 | | 2 2 | 2 1 | 18 | | -0.229082 | | 3 3 | 2 1 | 21 | | -0.229082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053500 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053519 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048531 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043166 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553329 15.056840 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553329 15.056839 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.651616981201755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4754 % Double Excitation Contribution : 4.5246 % ||T1||/||T2|| : 4.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056607 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.061670 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.078098 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046905 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046049 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.045148 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046905 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046049 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.045148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042542 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.758743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5000028418 13.6057694356 2 0.6975563505 18.9814738603 3 0.7571015653 20.6017815800 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.704942803187407 @@ 1 2 -459.507389294582879 @@ 1 3 -459.447844079711672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9803 % Double Excitation Contribution (+/-): 0.1913 % / 0.8284 % ||T1||/||T2|| : 9.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.951514 | | 1 1 | 2 2 | 10 | | -0.243140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026335 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022936 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022465 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020714 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022465 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1317 % Double Excitation Contribution (+/-): 0.1351 % / 0.7332 % ||T1||/||T2|| : 10.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.245341 | | 1 1 | 2 2 | 10 | | 0.935685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024005 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019693 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023370 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5885 % Double Excitation Contribution (+/-): 0.1089 % / 0.3026 % ||T1||/||T2|| : 15.5565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.234331 | | 1 1 | 3 2 | 11 | | 0.203575 | | 2 2 | 1 1 | 17 | | 0.663094 | | 3 3 | 1 1 | 20 | | 0.663095 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013245 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013245 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013245 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012830 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= 0.757102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500003 13.605760 2 0.697557 18.981479 3 0.757102 20.601803 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.447843288583670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9803 % Double Excitation Contribution (+/-): 0.1913 % / 0.8284 % ||T1||/||T2|| : 9.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.951515 | | 1 1 | 2 2 | 10 | | -0.243139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026335 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022936 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022465 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020714 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022465 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1317 % Double Excitation Contribution (+/-): 0.1351 % / 0.7332 % ||T1||/||T2|| : 10.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.245339 | | 1 1 | 2 2 | 10 | | 0.935686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024005 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019693 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023370 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5885 % Double Excitation Contribution (+/-): 0.1089 % / 0.3026 % ||T1||/||T2|| : 15.5565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.234331 | | 1 1 | 3 2 | 11 | | 0.203575 | | 2 2 | 1 1 | 17 | | 0.663095 | | 3 3 | 1 1 | 20 | | 0.663095 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013245 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013245 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013245 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012830 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= 0.697557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500029 13.606487 2 0.697593 18.982482 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.507352254293551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9820 % Double Excitation Contribution (+/-): 0.1909 % / 0.8270 % ||T1||/||T2|| : 9.8607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.951525 | | 1 1 | 2 2 | 10 | | -0.243144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026303 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022916 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022448 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020687 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022448 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1331 % Double Excitation Contribution (+/-): 0.1348 % / 0.7321 % ||T1||/||T2|| : 10.6937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.245362 | | 1 1 | 2 2 | 10 | | 0.935691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023988 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019677 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023354 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018621 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500123 13.609036 Converged root to diff. -0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.704822757933755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9884 % Double Excitation Contribution (+/-): 0.1899 % / 0.8217 % ||T1||/||T2|| : 9.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.951561 | | 1 1 | 2 2 | 10 | | -0.243134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026202 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.022844 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022395 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020589 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022395 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020116 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.825880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728031588 10.1444899901 2 0.6052312204 16.4691792732 3 0.8240286505 22.4229602083 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.832142486187536 @@ 2 2 -459.599714424670935 @@ 2 3 -459.380916994552138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4240 % Double Excitation Contribution : 3.5760 % ||T1||/||T2|| : 5.1927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.058072 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045654 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038786 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.060238 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045530 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057995 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6726 % Double Excitation Contribution : 3.3274 % ||T1||/||T2|| : 5.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.967070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070439 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048296 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037781 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2062 % Double Excitation Contribution : 4.7938 % ||T1||/||T2|| : 4.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.968587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.067014 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.058162 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.050416 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.055346 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.047226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043789 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= 0.824029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372804 10.144511 2 0.605233 16.469216 3 0.824030 22.422996 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.380915681219506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4240 % Double Excitation Contribution : 3.5760 % ||T1||/||T2|| : 5.1927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.058072 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045654 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038786 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.060238 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045531 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057995 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6726 % Double Excitation Contribution : 3.3274 % ||T1||/||T2|| : 5.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.967070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070439 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048296 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037781 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2062 % Double Excitation Contribution : 4.7938 % ||T1||/||T2|| : 4.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.968587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.067014 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.058162 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.050416 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.055346 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.047226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043789 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= 0.605233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372941 10.148236 2 0.605413 16.474125 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= 0.605413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372941 10.148234 2 0.605413 16.474122 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.599532788483430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4543 % Double Excitation Contribution : 3.5457 % ||T1||/||T2|| : 5.2156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.057333 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045384 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038721 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.059952 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045328 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057752 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6931 % Double Excitation Contribution : 3.3069 % ||T1||/||T2|| : 5.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.967184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070242 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048147 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.037740 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.037740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036370 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373074 10.151860 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373074 10.151858 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.831871698435293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4813 % Double Excitation Contribution : 3.5187 % ||T1||/||T2|| : 5.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.056672 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045150 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.038660 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.059690 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.045144 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.057537 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.038660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.799871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3524780103 9.5914145630 2 0.5659061294 15.3990891143 3 0.7981085350 21.7176379875 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.852467634766697 @@ 2 2 -459.639039515619686 @@ 2 3 -459.406837110021456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1905 % / 0.7634 % ||T1||/||T2|| : 10.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.970911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.028307 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022288 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022256 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.1323 % / 0.6671 % ||T1||/||T2|| : 11.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019702 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018081 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019667 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.017959 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7684 % Double Excitation Contribution (+/-): 0.1521 % / 1.0795 % ||T1||/||T2|| : 8.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.041664 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030724 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 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= 0.798109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352478 9.591408 2 0.565907 15.399101 3 0.798109 21.717648 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.406836746228976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1905 % / 0.7634 % ||T1||/||T2|| : 10.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.970912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.028307 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022288 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022256 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.1323 % / 0.6671 % ||T1||/||T2|| : 11.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019702 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018081 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019667 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.017959 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7684 % Double Excitation Contribution (+/-): 0.1521 % / 1.0795 % ||T1||/||T2|| : 8.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.041664 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030724 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 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= 0.565907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352605 9.594864 2 0.566069 15.403518 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= 0.566069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352605 9.594864 2 0.566069 15.403517 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.638876800618448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0542 % Double Excitation Contribution (+/-): 0.1889 % / 0.7569 % ||T1||/||T2|| : 10.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.970995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027934 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022157 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022151 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2070 % Double Excitation Contribution (+/-): 0.1310 % / 0.6620 % ||T1||/||T2|| : 11.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019315 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018027 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.019646 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.017833 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.019646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017810 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352711 9.597758 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352711 9.597758 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 -459.852234510617507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0606 % Double Excitation Contribution (+/-): 0.1877 % / 0.7517 % ||T1||/||T2|| : 10.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.971058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027639 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022058 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.022069 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.825880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728031588 10.1444899901 2 0.6052312204 16.4691792732 3 0.8240286505 22.4229602083 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.832142486187536 @@ 3 2 -459.599714424670935 @@ 3 3 -459.380916994552138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4240 % Double Excitation Contribution : 3.5760 % ||T1||/||T2|| : 5.1927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.060238 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045654 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038786 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.058072 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045530 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057995 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6726 % Double Excitation Contribution : 3.3274 % ||T1||/||T2|| : 5.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.967070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048296 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037781 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070439 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2062 % Double Excitation Contribution : 4.7938 % ||T1||/||T2|| : 4.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.968587 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.067014 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.050416 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.058162 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.055346 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.047226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043789 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= 0.824029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372804 10.144511 2 0.605233 16.469216 3 0.824030 22.422996 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.380915681219506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4240 % Double Excitation Contribution : 3.5760 % ||T1||/||T2|| : 5.1927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.060238 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045654 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038786 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.058072 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045531 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057995 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6726 % Double Excitation Contribution : 3.3274 % ||T1||/||T2|| : 5.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.967070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048296 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037781 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070439 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2062 % Double Excitation Contribution : 4.7938 % ||T1||/||T2|| : 4.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.968587 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.067014 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.050416 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.058162 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.055346 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.047226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043789 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= 0.605233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372941 10.148236 2 0.605413 16.474125 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= 0.605413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372941 10.148234 2 0.605413 16.474122 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.599532788483430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4543 % Double Excitation Contribution : 3.5457 % ||T1||/||T2|| : 5.2156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.059952 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045384 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038721 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.057333 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045328 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057752 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6931 % Double Excitation Contribution : 3.3069 % ||T1||/||T2|| : 5.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.967184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048147 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.037740 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070242 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.037740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036370 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373074 10.151860 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373074 10.151858 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.831871698435293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4813 % Double Excitation Contribution : 3.5187 % ||T1||/||T2|| : 5.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.059690 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045150 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.038660 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.056672 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.045144 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.057537 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.038660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037516 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.799871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3524780103 9.5914145630 2 0.5659061294 15.3990891143 3 0.7981085350 21.7176379875 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.852467634766697 @@ 3 2 -459.639039515619686 @@ 3 3 -459.406837110021456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1905 % / 0.7634 % ||T1||/||T2|| : 10.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.970911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022288 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.028307 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022256 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.1323 % / 0.6671 % ||T1||/||T2|| : 11.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.017959 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018081 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019667 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019702 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7684 % Double Excitation Contribution (+/-): 0.1521 % / 1.0795 % ||T1||/||T2|| : 8.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975488 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.041664 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029000 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 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= 0.798109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352478 9.591408 2 0.565907 15.399101 3 0.798109 21.717648 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.406836746228976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.1905 % / 0.7634 % ||T1||/||T2|| : 10.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.970912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022288 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.028307 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022256 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.1323 % / 0.6671 % ||T1||/||T2|| : 11.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.017959 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018081 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019667 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019702 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7684 % Double Excitation Contribution (+/-): 0.1521 % / 1.0795 % ||T1||/||T2|| : 8.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975488 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.041664 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029000 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 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= 0.565907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352605 9.594864 2 0.566069 15.403518 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= 0.566069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352605 9.594864 2 0.566069 15.403517 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.638876800618448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0542 % Double Excitation Contribution (+/-): 0.1889 % / 0.7569 % ||T1||/||T2|| : 10.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.970995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022157 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027934 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022151 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2070 % Double Excitation Contribution (+/-): 0.1310 % / 0.6620 % ||T1||/||T2|| : 11.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.017833 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018027 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.019646 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019315 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.019646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017810 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352711 9.597758 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352711 9.597758 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 -459.852234510617507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0606 % Double Excitation Contribution (+/-): 0.1877 % / 0.7517 % ||T1||/||T2|| : 10.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.971058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022058 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027639 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.022069 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019385 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.913844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8464555054 23.0332259748 2 0.8470225638 23.0486564181 3 0.8984395457 24.4477836681 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.358490139607284 @@ 4 2 -459.357923081233707 @@ 4 3 -459.306506099311150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8314 % Double Excitation Contribution : 3.1686 % ||T1||/||T2|| : 5.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694609 | | 3 2 | 1 1 | 3 | | 0.694609 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035986 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035986 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035986 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3586 % Double Excitation Contribution : 6.6414 % ||T1||/||T2|| : 3.7493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.682425 | | 3 2 | 1 1 | 3 | | 0.682425 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.140498 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.090510 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.090510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193245 Printed all double excitations greater than 0.051542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0638 % Double Excitation Contribution : 89.9362 % ||T1||/||T2|| : 0.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.143293 | | 2 3 | 2 1 | 7 | | 0.172441 | | 3 2 | 1 1 | 3 | | 0.143293 | | 3 2 | 2 1 | 4 | | 0.172441 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.808319 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.303153 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.303153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.063447 Printed all double excitations greater than 0.189669 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= 0.898440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846467 23.033543 2 0.847053 23.049478 3 0.898962 24.462006 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= 0.898962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846467 23.033533 2 0.847052 23.049450 3 0.898944 24.461523 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.306001180298495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8314 % Double Excitation Contribution : 3.1686 % ||T1||/||T2|| : 5.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694609 | | 3 2 | 1 1 | 3 | | 0.694609 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035986 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035986 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035986 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4256 % Double Excitation Contribution : 6.5744 % ||T1||/||T2|| : 3.7697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.682674 | | 3 2 | 1 1 | 3 | | 0.682674 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.138961 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.089932 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.089932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193314 Printed all double excitations greater than 0.051281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2640 % Double Excitation Contribution : 89.7360 % ||T1||/||T2|| : 0.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.142171 | | 2 3 | 2 1 | 7 | | 0.176227 | | 3 2 | 1 1 | 3 | | 0.142171 | | 3 2 | 2 1 | 4 | | 0.176227 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.806997 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.303227 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.303227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.064075 Printed all double excitations greater than 0.189458 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= 0.847052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846509 23.034690 2 0.847152 23.052177 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= 0.847152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846509 23.034688 2 0.847152 23.052172 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.357793870427258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8355 % Double Excitation Contribution : 3.1645 % ||T1||/||T2|| : 5.5318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694624 | | 3 2 | 1 1 | 3 | | 0.694624 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035957 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035957 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035957 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6379 % Double Excitation Contribution : 6.3621 % ||T1||/||T2|| : 3.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.683460 | | 3 2 | 1 1 | 3 | | 0.683460 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.134070 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.088072 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.088072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193533 Printed all double excitations greater than 0.050446 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.846509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846510 23.034701 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.358435940858783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8355 % Double Excitation Contribution : 3.1645 % ||T1||/||T2|| : 5.5318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694624 | | 3 2 | 1 1 | 3 | | 0.694624 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035957 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035957 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035957 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035578 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.876858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8113172584 22.0770656346 2 0.8358352352 22.7442337205 3 0.8539745490 23.2378295571 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.393628386631917 @@ 4 2 -459.369110409862515 @@ 4 3 -459.350971096080400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2906 % Double Excitation Contribution (+/-): 0.1020 % / 0.6074 % ||T1||/||T2|| : 11.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702797 | | 3 2 | 1 1 | 3 | | 0.702797 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1684 % Double Excitation Contribution (+/-): 0.3096 % / 35.5219 % ||T1||/||T2|| : 1.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.561453 | | 3 2 | 1 1 | 3 | | -0.561453 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.492356 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.206664 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.206664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.160210 Printed all double excitations greater than 0.119719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8097 % Double Excitation Contribution (+/-): 0.5546 % / 9.6357 % ||T1||/||T2|| : 2.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.670015 | | 3 2 | 1 1 | 3 | | -0.670015 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.266012 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.065103 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.081028 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.081028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189536 Printed all double excitations greater than 0.063844 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= 0.853975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811331 22.077434 2 0.836407 22.759793 3 0.854280 23.246143 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= 0.854280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811331 22.077429 2 0.836400 22.759592 3 0.854276 23.246036 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.350669528962271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2906 % Double Excitation Contribution (+/-): 0.1020 % / 0.6074 % ||T1||/||T2|| : 11.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702797 | | 3 2 | 1 1 | 3 | | 0.702797 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2836 % Double Excitation Contribution (+/-): 0.2894 % / 33.4270 % ||T1||/||T2|| : 1.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.570933 | | 3 2 | 1 1 | 3 | | -0.570933 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.476455 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.201300 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.201300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.162829 Printed all double excitations greater than 0.116132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0304 % Double Excitation Contribution (+/-): 0.5732 % / 10.3963 % ||T1||/||T2|| : 2.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.667087 | | 3 2 | 1 1 | 3 | | -0.667087 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.276432 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.066411 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.085523 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.085523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188712 Printed all double excitations greater than 0.066241 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= 0.836400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811341 22.077713 2 0.836830 22.771291 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= 0.836830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811341 22.077707 2 0.836825 22.771166 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.368120668787014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2906 % Double Excitation Contribution (+/-): 0.1020 % / 0.6074 % ||T1||/||T2|| : 11.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702797 | | 3 2 | 1 1 | 3 | | 0.702797 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9206 % Double Excitation Contribution (+/-): 0.2736 % / 31.8058 % ||T1||/||T2|| : 1.4551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.578117 | | 3 2 | 1 1 | 3 | | -0.578117 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.463876 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.196938 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.196938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.164828 Printed all double excitations greater than 0.113277 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811356 22.078107 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.393590116040798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2906 % Double Excitation Contribution (+/-): 0.1020 % / 0.6074 % ||T1||/||T2|| : 11.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702797 | | 3 2 | 1 1 | 3 | | 0.702797 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.016929 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.016929 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018911 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016846 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0416885581 Total MP2 energy: -460.1872079642 Total CC2 energy: -460.1875269190 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5608302 | 15.26097 | 123087.994 | 97.42 | | ^1A1 | 2 | 0.8086409 | 22.00424 | 177476.162 | 97.87 | | ^1A1 | 3 | 0.8564408 | 23.30494 | 187967.022 | 98.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5051683 | 13.74633 | 110871.622 | 99.37 | | ^3A1 | 2 | 0.7035168 | 19.14366 | 154404.079 | 99.50 | | ^3A1 | 3 | 0.7604308 | 20.69238 | 166895.271 | 99.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3775085 | 10.27253 | 82853.542 | 97.79 | | ^1B1 | 2 | 0.6120875 | 16.65575 | 134337.673 | 98.13 | | ^1B1 | 3 | 0.8356051 | 22.73797 | 183394.126 | 97.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3560343 | 9.68819 | 78140.488 | 99.35 | | ^3B1 | 2 | 0.5707127 | 15.52988 | 125256.950 | 99.50 | | ^3B1 | 3 | 0.8076322 | 21.97679 | 177254.777 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3775085 | 10.27253 | 82853.542 | 97.79 | | ^1B2 | 2 | 0.6120875 | 16.65575 | 134337.673 | 98.13 | | ^1B2 | 3 | 0.8356051 | 22.73797 | 183394.126 | 97.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3560343 | 9.68819 | 78140.488 | 99.35 | | ^3B2 | 2 | 0.5707127 | 15.52988 | 125256.950 | 99.50 | | ^3B2 | 3 | 0.8076322 | 21.97679 | 177254.777 | 99.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8556975 | 23.28471 | 187803.900 | 98.55 | | ^1A2 | 2 | 0.8564408 | 23.30494 | 187967.026 | 98.55 | | ^1A2 | 3 | 0.9195162 | 25.02131 | 201810.487 | 98.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8178132 | 22.25383 | 179489.242 | 99.62 | | ^3A2 | 2 | 0.8585223 | 23.36158 | 188423.872 | 99.57 | | ^3A2 | 3 | 0.8806539 | 23.96381 | 193281.196 | 99.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6266967496 2 ^1A1 -459.3788860164 3 ^1A1 -459.3310861432 1 ^3A1 -459.6823586342 2 ^3A1 -459.4840101632 3 ^3A1 -459.4270961052 1 ^1B1 -459.8100184009 2 ^1B1 -459.5754394366 3 ^1B1 -459.3519217917 1 ^3B1 -459.8314926543 2 ^3B1 -459.6168142548 3 ^3B1 -459.3798947230 1 ^1B2 -459.8100184009 2 ^1B2 -459.5754394366 3 ^1B2 -459.3519217917 1 ^3B2 -459.8314926543 2 ^3B2 -459.6168142548 3 ^3B2 -459.3798947230 1 ^1A2 -459.3318293794 2 ^1A2 -459.3310861257 3 ^1A2 -459.2680106759 1 ^3A2 -459.3697137486 2 ^3A2 -459.3290045809 3 ^3A2 -459.3068729842 Total SCF energy: -460.0416885581 Total RSTAR energy: -460.1875269190 Total CCSD energy: -460.2027863618 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5548198 | 15.09741 | 121768.860 | 95.96 | | ^1A1 | 2 | 0.7998922 | 21.76617 | 175556.037 | 95.85 | | ^1A1 | 3 | 0.8503678 | 23.13968 | 186634.152 | 97.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5009424 | 13.63134 | 109944.148 | 99.08 | | ^3A1 | 2 | 0.6987216 | 19.01318 | 153351.656 | 99.20 | | ^3A1 | 3 | 0.7587429 | 20.64644 | 166524.808 | 99.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3744291 | 10.18873 | 82177.681 | 96.80 | | ^1B1 | 2 | 0.6073605 | 16.52712 | 133300.229 | 96.94 | | ^1B1 | 3 | 0.8258804 | 22.47335 | 181259.784 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3537968 | 9.62730 | 77649.429 | 99.14 | | ^3B1 | 2 | 0.5675958 | 15.44507 | 124572.876 | 99.28 | | ^3B1 | 3 | 0.7998709 | 21.76559 | 175551.366 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3744291 | 10.18873 | 82177.681 | 96.80 | | ^1B2 | 2 | 0.6073605 | 16.52712 | 133300.229 | 96.94 | | ^1B2 | 3 | 0.8258804 | 22.47335 | 181259.784 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3537968 | 9.62730 | 77649.429 | 99.14 | | ^3B2 | 2 | 0.5675958 | 15.44507 | 124572.876 | 99.28 | | ^3B2 | 3 | 0.7998709 | 21.76559 | 175551.366 | 98.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8486166 | 23.09203 | 186249.816 | 97.01 | | ^1A2 | 2 | 0.8503680 | 23.13969 | 186634.197 | 96.63 | | ^1A2 | 3 | 0.9138438 | 24.86695 | 200565.530 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8135618 | 22.13814 | 178556.168 | 99.34 | | ^3A2 | 2 | 0.8492819 | 23.11013 | 186395.820 | 98.80 | | ^3A2 | 3 | 0.8768584 | 23.86053 | 192448.164 | 99.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6479666073 2 ^1A1 -459.4028941923 3 ^1A1 -459.3524185881 1 ^3A1 -459.7018439593 2 ^3A1 -459.5040647987 3 ^3A1 -459.4440435033 1 ^1B1 -459.8283572913 2 ^1B1 -459.5954258215 3 ^1B1 -459.3769060088 1 ^3B1 -459.8489895294 2 ^3B1 -459.6351905716 3 ^3B1 -459.4029154767 1 ^1B2 -459.8283572913 2 ^1B2 -459.5954258215 3 ^1B2 -459.3769060088 1 ^3B2 -459.8489895294 2 ^3B2 -459.6351905716 3 ^3B2 -459.4029154767 1 ^1A2 -459.3541697509 2 ^1A2 -459.3524183829 3 ^1A2 -459.2889425587 1 ^3A2 -459.3892245907 2 ^3A2 -459.3535045103 3 ^3A2 -459.3259279991 Total SCF energy: -460.0416885581 Total RSTAR energy: -460.2027863618 Total CC3 energy: -460.2049456450 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5533287 | 15.05684 | 121441.603 | 95.48 | | ^1A1 | 2 | 0.7978943 | 21.71181 | 175117.551 | 95.34 | | ^1A1 | 3 | 0.8471503 | 23.05213 | 185928.008 | 94.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5001229 | 13.60904 | 109764.285 | 98.99 | | ^3A1 | 2 | 0.6975934 | 18.98248 | 153104.051 | 99.13 | | ^3A1 | 3 | 0.7571024 | 20.60180 | 166164.759 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3730739 | 10.15186 | 81880.266 | 96.48 | | ^1B1 | 2 | 0.6054129 | 16.47412 | 132872.762 | 96.69 | | ^1B1 | 3 | 0.8240300 | 22.42300 | 180853.671 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3527111 | 9.59776 | 77411.145 | 99.06 | | ^3B1 | 2 | 0.5660688 | 15.40352 | 124237.750 | 99.21 | | ^3B1 | 3 | 0.7981089 | 21.71765 | 175164.655 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3730739 | 10.15186 | 81880.266 | 96.48 | | ^1B2 | 2 | 0.6054129 | 16.47412 | 132872.762 | 96.69 | | ^1B2 | 3 | 0.8240300 | 22.42300 | 180853.671 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3527111 | 9.59776 | 77411.145 | 99.06 | | ^3B2 | 2 | 0.5660688 | 15.40352 | 124237.750 | 99.21 | | ^3B2 | 3 | 0.7981089 | 21.71765 | 175164.655 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8465097 | 23.03470 | 185787.404 | 96.84 | | ^1A2 | 2 | 0.8471518 | 23.05217 | 185928.322 | 93.64 | | ^1A2 | 3 | 0.8989445 | 24.46152 | 197295.503 | 10.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8113555 | 22.07811 | 178071.954 | 99.29 | | ^3A2 | 2 | 0.8368250 | 22.77117 | 183661.851 | 67.92 | | ^3A2 | 3 | 0.8542761 | 23.24604 | 187491.934 | 89.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6516169812 2 ^1A1 -459.4070513657 3 ^1A1 -459.3577952990 1 ^3A1 -459.7048227579 2 ^3A1 -459.5073522543 3 ^3A1 -459.4478432886 1 ^1B1 -459.8318716984 2 ^1B1 -459.5995327885 3 ^1B1 -459.3809156812 1 ^3B1 -459.8522345106 2 ^3B1 -459.6388768006 3 ^3B1 -459.4068367462 1 ^1B2 -459.8318716984 2 ^1B2 -459.5995327885 3 ^1B2 -459.3809156812 1 ^3B2 -459.8522345106 2 ^3B2 -459.6388768006 3 ^3B2 -459.4068367462 1 ^1A2 -459.3584359409 2 ^1A2 -459.3577938704 3 ^1A2 -459.3060011803 1 ^3A2 -459.3935901160 2 ^3A2 -459.3681206688 3 ^3A2 -459.3506695290 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 142.120 61.345 Date and time (Linux) : Thu Jan 16 08:09:35 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 22 seconds Total wall time used in DALTON: 1 minute 1 second Date and time (Linux) : Thu Jan 16 08:09:35 2020 Host name : nazare094.cluster