************************************************************************ *************** 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 08:08:56 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 2.400 ******************************************************************* *********** 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 0.06723189 Isotope 1 1 : 0.00000000 0.00000000 -2.33276811 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3327681116 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.580048 0.000000 1.000000 0.000000 IC 1.580048 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 319850.47 MHz ( 10.669063 cm-1) @ Nuclear repulsion energy : 7.083333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.18982601 -3.02423587 -10.08776500 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 -104.884348 -10.688110 -8.072904 -2.491484 -0.694605 -0.282172 -0.222224 -0.121294 -0.019006 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 08:08:56 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 -460.005503427 1.13D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003359 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.083637720 2.34D-01 -7.81D-02 5 2 2 0 Virial theorem: -V/T = 1.999634 @ MULPOP H 0.11; Cl -0.11; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.089128724 6.48D-02 -5.49D-03 5 2 2 0 Virial theorem: -V/T = 2.000295 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.089655810 1.56D-02 -5.27D-04 5 2 2 0 Virial theorem: -V/T = 2.000107 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -460.089699876 2.48D-03 -4.41D-05 5 2 2 0 Virial theorem: -V/T = 2.000127 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -460.089700777 6.33D-04 -9.01D-07 5 2 2 0 Virial theorem: -V/T = 2.000127 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -460.089700819 9.56D-05 -4.19D-08 5 2 2 0 Virial theorem: -V/T = 2.000129 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -460.089700820 1.22D-05 -1.32D-09 5 2 2 0 Virial theorem: -V/T = 2.000129 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -460.089700820 9.59D-07 -1.83D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.089700820005 9.59D-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 -104.84676791 -10.56943174 -8.03831524 -1.11457801 -0.62185171 0.14930507 0.49317403 0.72240118 0.89973826 0.98091707 1.34072912 2.43145555 3.23294474 2 B1 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139 3 B2 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139 4 A2 0.98091707 E(LUMO) : 0.14930507 au (symmetry 1) - E(HOMO) : -0.47174825 au (symmetry 2) ------------------------------------------ gap : 0.62105332 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.089700820005 @ Nuclear repulsion: 7.083333333333 @ Electronic energy: -467.173034153338 @ Final gradient norm: 0.000000958876 Date and time (Linux) : Thu Jan 16 08:08:56 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 -0.0004 0.0013 -0.3170 0.6360 -0.3227 1.7185 2 H :s 0.0001 0.0011 -0.0012 0.1412 -0.2116 -1.4020 -1.7099 3 H :pz -0.0000 -0.0004 0.0004 -0.0303 0.0320 -0.0023 -0.0504 4 Cl :s -1.0000 -0.0000 -0.0000 0.0001 0.0026 -0.0179 0.0131 5 Cl :s -0.0001 1.0015 -0.0050 0.0050 0.0101 -0.1033 0.0766 6 Cl :s -0.0008 0.0093 0.0029 -0.9200 -0.2804 0.1142 0.0858 7 Cl :s -0.0002 0.0006 -0.0007 0.0316 -0.1477 0.9765 -0.1098 8 Cl :pz 0.0000 -0.0056 -1.0000 -0.0074 0.0107 0.0072 -0.0287 9 Cl :pz -0.0001 -0.0016 0.0000 0.0954 -0.7614 -0.4213 -0.0018 10 Cl :pz 0.0001 0.0015 0.0010 -0.0361 0.0930 -0.6526 0.4291 11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852 12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852 13 Cl :dzz 0.0003 -0.0024 -0.0003 -0.0095 0.0374 -0.0437 0.2464 Orbital 8 9 10 11 12 13 1 H :s 0.0820 0.4318 -0.0000 1.5617 1.6466 -0.5052 2 H :s -0.1788 -1.7345 0.0000 -0.7779 -0.2106 0.6915 3 H :pz -0.1403 -0.2134 -0.0000 -0.2602 1.5353 -0.2791 4 Cl :s 0.1045 -0.1769 0.0000 0.0645 0.0242 0.0065 5 Cl :s 0.6673 -1.1556 0.0000 0.4137 0.1213 -0.5901 6 Cl :s 1.6052 -2.6713 0.0000 0.8525 -0.0646 -3.6130 7 Cl :s -2.2919 4.5119 -0.0000 -1.5188 -1.1387 -0.4936 8 Cl :pz 0.1346 0.1188 -0.0000 -0.0708 0.1865 -0.0590 9 Cl :pz 1.3508 1.0922 -0.0000 -0.4351 1.3734 -0.4141 10 Cl :pz -1.5947 -1.8381 0.0000 0.9317 -0.1494 0.4173 11 Cl :dxx 0.1242 -0.1669 -0.5000 0.3420 0.2800 1.0445 12 Cl :dyy 0.1242 -0.1669 0.5000 0.3420 0.2800 1.0445 13 Cl :dzz 0.2159 -0.2040 0.0000 -0.4375 -0.5558 1.1710 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0001 0.0238 -0.0229 -0.3222 1.0363 2 Cl :px 0.9999 -0.0011 -0.1919 0.0047 0.0057 3 Cl :px -0.0025 0.9688 -1.8129 0.0965 -0.0443 4 Cl :px 0.0007 0.0292 2.0709 0.0027 -0.2222 5 Cl :dxz -0.0002 -0.0161 0.0241 0.8562 0.6120 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0001 0.0238 -0.0229 -0.3222 1.0363 2 Cl :py 0.9999 -0.0011 -0.1919 0.0047 0.0057 3 Cl :py -0.0025 0.9688 -1.8129 0.0965 -0.0443 4 Cl :py 0.0007 0.0292 2.0709 0.0027 -0.2222 5 Cl :dyz -0.0002 -0.0161 0.0241 0.8562 0.6120 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:08:56 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 -104.8468 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5694 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0383 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0345 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0345 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 : -460.2372544444523328 Iter. 1: Coupled cluster CC2 energy : -460.2372493188973408 Iter. 2: Coupled cluster CC2 energy : -460.2376265568960321 Iter. 3: Coupled cluster CC2 energy : -460.2376511025865966 Iter. 4: Coupled cluster CC2 energy : -460.2376504982461256 Iter. 5: Coupled cluster CC2 energy : -460.2376503167478177 Iter. 6: Coupled cluster CC2 energy : -460.2376503583461158 Iter. 7: Coupled cluster CC2 energy : -460.2376503597331521 CC2 energy converged to within 0.10D-07 is -460.237650359733 Final 2-norm of the CC vector function: 1.19004166D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0897008200 Total MP2 energy: -460.2372544445 Total CC2 energy: -460.2376503597 +--------------------------------------------+ ! 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 0.4953875997 13.4801823079 2 0.8053126203 21.9136711194 3 0.8570101075 23.3204313076 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.742262760047822 @@ 1 2 -459.432337739458490 @@ 1 3 -459.380640252210355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6016 % Double Excitation Contribution : 2.3984 % ||T1||/||T2|| : 6.3792 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 | | 0.977702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.044841 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.053622 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048657 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.039443 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.032792 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.039443 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.032792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.030974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6161 % Double Excitation Contribution : 2.3839 % ||T1||/||T2|| : 6.3990 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 | | 0.927630 | | 2 2 | 2 1 | 18 | | 0.229029 | | 3 3 | 2 1 | 21 | | 0.229034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.044410 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.044388 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.033841 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.039824 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.039824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6815 % Double Excitation Contribution : 1.3185 % ||T1||/||T2|| : 8.6511 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 | | -0.702065 | | 3 3 | 1 1 | 20 | | 0.702221 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.029448 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.029460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022965 -------------------------- 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 0.3908838548 10.6364907535 2 0.6966939974 18.9580080414 3 0.7475169741 20.3409715860 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.846766504967604 @@ 1 2 -459.540956362283225 @@ 1 3 -459.490133385623892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5085 % Double Excitation Contribution (+/-): 0.1320 % / 0.3595 % ||T1||/||T2|| : 14.2294 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 | | 0.958017 | | 1 1 | 2 2 | 10 | | -0.224282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016944 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020722 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.017739 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.017739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5014 % Double Excitation Contribution (+/-): 0.1250 % / 0.3736 % ||T1||/||T2|| : 14.1265 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 | | 0.218156 | | 1 1 | 2 2 | 10 | | 0.950773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.014664 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018079 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017037 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014381 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017643 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6364 % Double Excitation Contribution (+/-): 0.0745 % / 0.2891 % ||T1||/||T2|| : 16.5537 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 | | 0.455455 | | 2 2 | 1 1 | 17 | | 0.589111 | | 3 3 | 1 1 | 20 | | 0.589091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.015961 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.013433 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.013432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012060 ******************************************************************************* -------------------------- 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 0.3102620195 8.4426590171 2 0.6235282505 16.9670667907 3 0.8251685169 22.4539775520 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.927388340281254 @@ 2 2 -459.614122109211110 @@ 2 3 -459.412481842809029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4333 % Double Excitation Contribution : 2.5667 % ||T1||/||T2|| : 6.1612 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 | | 0.975187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.069067 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.036131 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.043087 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.035049 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.040618 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | 0.033396 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.033396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3011 % Double Excitation Contribution : 2.6989 % ||T1||/||T2|| : 6.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.036586 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.045534 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045471 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.056612 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.038784 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | -0.033167 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | 0.033018 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8776 % Double Excitation Contribution : 2.1224 % ||T1||/||T2|| : 6.7908 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 | | 0.984417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.032313 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | -0.030541 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.029197 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.033592 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.035139 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.032606 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.032606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 ******************************************************************************* -------------------------- 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 0.2851938911 7.7605205462 2 0.5946824687 16.1821331389 3 0.7955921896 21.6491647455 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.952456468592800 @@ 2 2 -459.642967891028320 @@ 2 3 -459.442058170137500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3008 % Double Excitation Contribution (+/-): 0.1713 % / 0.5279 % ||T1||/||T2|| : 11.9174 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 | | 0.975273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.030456 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.017215 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.017242 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.023547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2174 % Double Excitation Contribution (+/-): 0.2127 % / 0.5699 % ||T1||/||T2|| : 11.2595 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 | | 0.974480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.019953 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018138 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.027595 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.026203 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4424 % Double Excitation Contribution (+/-): 0.1350 % / 0.4226 % ||T1||/||T2|| : 13.3546 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 | | 0.978972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.016389 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.015635 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.015595 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.015595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014934 ******************************************************************************* -------------------------- 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 0.3102620195 8.4426590171 2 0.6235282505 16.9670667907 3 0.8251685169 22.4539775520 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.927388340281254 @@ 3 2 -459.614122109211110 @@ 3 3 -459.412481842809029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4333 % Double Excitation Contribution : 2.5667 % ||T1||/||T2|| : 6.1612 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 | | 0.975187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.043087 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.036131 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.033396 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.069067 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.035049 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.040618 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | -0.033396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3011 % Double Excitation Contribution : 2.6989 % ||T1||/||T2|| : 6.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.056612 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.038784 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.045471 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033018 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.036586 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.045534 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | -0.033167 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | -0.033018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8776 % Double Excitation Contribution : 2.1224 % ||T1||/||T2|| : 6.7908 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 | | 0.984417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.029197 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | -0.030541 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.032606 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.032313 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.033592 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.035139 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.032606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 ******************************************************************************* -------------------------- 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 0.2851938911 7.7605205462 2 0.5946824687 16.1821331389 3 0.7955921896 21.6491647455 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.952456468592800 @@ 3 2 -459.642967891028320 @@ 3 3 -459.442058170137500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3008 % Double Excitation Contribution (+/-): 0.1713 % / 0.5279 % ||T1||/||T2|| : 11.9174 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 | | 0.975273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017242 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.030456 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.023547 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.017215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2174 % Double Excitation Contribution (+/-): 0.2127 % / 0.5699 % ||T1||/||T2|| : 11.2595 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 | | 0.974480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.027595 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.026203 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021260 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018138 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.019953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4424 % Double Excitation Contribution (+/-): 0.1350 % / 0.4226 % ||T1||/||T2|| : 13.3546 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 | | 0.978972 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.015595 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.016389 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.015635 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.015595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014934 ******************************************************************************* -------------------------- 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 0.8560557866 23.2944629154 2 0.8570104312 23.3204401161 3 0.9232343047 25.1224833808 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.381594573094503 @@ 4 2 -459.380639928505559 @@ 4 3 -459.314416055041988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5329 % Double Excitation Contribution : 1.4671 % ||T1||/||T2|| : 8.1952 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 | | 0.701613 | | 3 2 | 1 1 | 3 | | -0.701613 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029429 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.029429 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.029429 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5168 % Double Excitation Contribution : 1.4832 % ||T1||/||T2|| : 8.1501 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 | | 0.701557 | | 3 2 | 1 1 | 3 | | 0.701557 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.029427 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4931 % Double Excitation Contribution : 1.5069 % ||T1||/||T2|| : 8.0846 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 | | 0.701189 | | 3 2 | 2 1 | 4 | | -0.701189 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.031086 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.031086 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.031086 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024551 ******************************************************************************* -------------------------- 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 0.8175126432 22.2456506312 2 0.8590330346 23.3754779536 3 0.8857144722 24.1015168035 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.420137716512329 @@ 4 2 -459.378617325130051 @@ 4 3 -459.351935887529180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6271 % Double Excitation Contribution (+/-): 0.0904 % / 0.2824 % ||T1||/||T2|| : 16.3463 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 | | 0.704114 | | 3 2 | 1 1 | 3 | | 0.704114 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.013725 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.013725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5650 % Double Excitation Contribution (+/-): 0.0854 % / 0.3496 % ||T1||/||T2|| : 15.1289 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 | | -0.705243 | | 3 2 | 1 1 | 3 | | 0.705243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010033 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.003404 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010171 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004624 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.003404 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005551 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004624 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.003130 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.003526 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005551 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.010171 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.003526 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006579 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005278 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007894 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008738 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.005407 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006004 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008738 | | 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.003315 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003131 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.003315 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.006200 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005646 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.003014 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003014 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006004 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008738 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.003315 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003014 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006579 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005278 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007894 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.006200 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005646 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008738 | | 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.003315 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.003014 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.005407 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003131 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.003453 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.009616 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.008218 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.006442 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003258 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.006961 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003434 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.003453 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.003407 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005458 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005601 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006202 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011345 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.006442 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003434 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.003453 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.003407 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.003453 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.003042 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004207 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007562 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004579 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004527 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004207 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003579 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005458 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005458 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.006194 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007562 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003579 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005601 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005601 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005458 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005601 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011345 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006202 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.003872 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004579 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.004112 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.004002 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003454 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008806 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.003865 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006004 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008806 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.003865 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.003417 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | 0.002802 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003145 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004547 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004186 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004225 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008806 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003353 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.003437 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010719 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004883 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.003955 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.003688 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006004 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008806 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.003865 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.003865 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004539 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003145 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004547 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004186 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004225 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.002898 | | 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.004316 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.004209 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.005286 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003353 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004539 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003437 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.002898 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010719 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.004209 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004883 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.003955 | | 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.004316 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.005286 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.003417 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | -0.002802 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.003688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.002638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6477 % Double Excitation Contribution (+/-): 0.0813 % / 0.2710 % ||T1||/||T2|| : 16.8189 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 | | 0.701691 | | 3 2 | 2 1 | 4 | | 0.701691 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.014773 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.014773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199647 Printed all double excitations greater than 0.011870 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 : -460.2376503597331521 Iter. 1: Coupled cluster CCSD energy : -460.2504524233445409 Iter. 2: Coupled cluster CCSD energy : -460.2533455602187473 Iter. 3: Coupled cluster CCSD energy : -460.2535071830184279 Iter. 4: Coupled cluster CCSD energy : -460.2535102411890762 Iter. 5: Coupled cluster CCSD energy : -460.2535049243766707 Iter. 6: Coupled cluster CCSD energy : -460.2535055590945490 Iter. 7: Coupled cluster CCSD energy : -460.2535055616159525 CCSD energy converged to within 0.10D-07 is -460.253505561616 Final 2-norm of the CC vector function: 4.32222856D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2376503597 Total CCSD energy: -460.2535055616 +--------------------------------------------+ ! 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 0.4912949643 13.3688160348 2 0.7777184609 21.1627958476 3 0.8008674341 21.7927114495 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.762210597286469 @@ 1 2 -459.475787100684840 @@ 1 3 -459.452638127553769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1716 % Double Excitation Contribution : 3.8284 % ||T1||/||T2|| : 5.0120 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 | | 0.969476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.053665 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.076033 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.063714 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044210 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8895 % Double Excitation Contribution : 28.1105 % ||T1||/||T2|| : 1.5992 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 | | -0.737249 | | 1 1 | 2 2 | 10 | | 0.270670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.114197 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.173834 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.206344 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.156490 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.206344 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.156490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8912 Printed all single excitations greater than 0.169575 Printed all double excitations greater than 0.106039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4747 % Double Excitation Contribution : 6.5253 % ||T1||/||T2|| : 3.7848 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 | | 0.268140 | | 1 1 | 2 2 | 10 | | 0.882505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.069271 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059472 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.070532 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.055524 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.070532 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.055523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.193365 Printed all double excitations greater than 0.051089 -------------------------- 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 0.3890752081 10.5872749743 2 0.6934346410 18.8693164421 3 0.7383108022 20.0904589060 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.864430353512091 @@ 1 2 -459.560070920567853 @@ 1 3 -459.515194759379312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.1361 % / 0.5757 % ||T1||/||T2|| : 11.8113 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 | | 0.957018 | | 1 1 | 2 2 | 10 | | -0.225746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020302 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026562 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021012 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2205 % Double Excitation Contribution (+/-): 0.1299 % / 0.6496 % ||T1||/||T2|| : 11.2824 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 | | 0.220774 | | 1 1 | 2 2 | 10 | | 0.947209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025961 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021948 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.017874 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021590 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6613 % Double Excitation Contribution (+/-): 0.1080 % / 1.2307 % ||T1||/||T2|| : 8.5848 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 | | 0.609111 | | 2 2 | 1 1 | 17 | | 0.502907 | | 3 3 | 1 1 | 20 | | 0.502904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.035753 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.029645 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.029645 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.030888 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.030888 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.030888 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023141 ******************************************************************************* -------------------------- 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 0.3058081618 8.3214633850 2 0.6171581396 16.7937272537 3 0.8141666130 22.1546005168 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.947697399827348 @@ 2 2 -459.636347422064034 @@ 2 3 -459.439338948632724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7540 % Double Excitation Contribution : 4.2460 % ||T1||/||T2|| : 4.7488 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 | | 0.965830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.101156 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065375 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.045997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6564 % Double Excitation Contribution : 4.3436 % ||T1||/||T2|| : 4.6928 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 | | 0.963771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.062626 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054264 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.076962 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.057146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7116 % Double Excitation Contribution : 6.2884 % ||T1||/||T2|| : 3.8603 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 | | 0.961365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.140216 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.060712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193609 Printed all double excitations greater than 0.050154 ******************************************************************************* -------------------------- 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 0.2826020199 7.6899921422 2 0.5903221490 16.0634828038 3 0.7856054698 21.3774122770 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.970903541709106 @@ 2 2 -459.663183412625358 @@ 2 3 -459.467900091785907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9912 % Double Excitation Contribution (+/-): 0.1558 % / 0.8530 % ||T1||/||T2|| : 9.9058 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 | | 0.973161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043588 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.027316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9068 % Double Excitation Contribution (+/-): 0.1900 % / 0.9032 % ||T1||/||T2|| : 9.5118 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 | | 0.972723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.024129 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.025442 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.037297 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.028812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8369 % Double Excitation Contribution (+/-): 0.1363 % / 2.0268 % ||T1||/||T2|| : 6.7253 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 | | 0.970906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.099854 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.038879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029415 ******************************************************************************* -------------------------- 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 0.3058081618 8.3214633850 2 0.6171581396 16.7937272537 3 0.8141666130 22.1546005168 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.947697399827348 @@ 3 2 -459.636347422064034 @@ 3 3 -459.439338948632724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7540 % Double Excitation Contribution : 4.2460 % ||T1||/||T2|| : 4.7488 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 | | 0.965830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065375 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.101156 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.045997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6564 % Double Excitation Contribution : 4.3436 % ||T1||/||T2|| : 4.6928 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 | | 0.963771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.076962 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.057146 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.054264 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.062626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7116 % Double Excitation Contribution : 6.2884 % ||T1||/||T2|| : 3.8603 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 | | 0.961365 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.140216 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.060712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193609 Printed all double excitations greater than 0.050154 ******************************************************************************* -------------------------- 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 0.2826020199 7.6899921422 2 0.5903221490 16.0634828038 3 0.7856054698 21.3774122770 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.970903541709106 @@ 3 2 -459.663183412625358 @@ 3 3 -459.467900091785907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9912 % Double Excitation Contribution (+/-): 0.1558 % / 0.8530 % ||T1||/||T2|| : 9.9058 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 | | 0.973161 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043588 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.027316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9068 % Double Excitation Contribution (+/-): 0.1900 % / 0.9032 % ||T1||/||T2|| : 9.5118 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 | | 0.972723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.025442 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.037297 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.028812 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.024129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8369 % Double Excitation Contribution (+/-): 0.1363 % / 2.0268 % ||T1||/||T2|| : 6.7253 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 | | 0.970906 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.099854 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.038879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029415 ******************************************************************************* -------------------------- 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 0.8409765440 22.8841358509 2 0.8484455120 23.0873768076 3 0.8624531984 23.4685453438 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.412529017595034 @@ 4 2 -459.405060049638223 @@ 4 3 -459.391052363252584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.1425 % Double Excitation Contribution : 43.8575 % ||T1||/||T2|| : 1.1314 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 | | 0.528271 | | 3 2 | 1 1 | 3 | | 0.528271 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.573600 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.176797 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.176797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.149857 Printed all double excitations greater than 0.132450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9280 % Double Excitation Contribution : 3.0720 % ||T1||/||T2|| : 5.6171 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 | | 0.696019 | | 3 2 | 1 1 | 3 | | -0.696019 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037128 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037128 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037128 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7902 % Double Excitation Contribution : 45.2098 % ||T1||/||T2|| : 1.1009 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 | | 0.514980 | | 3 2 | 1 1 | 3 | | 0.514980 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.598929 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.160056 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.160056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.148041 Printed all double excitations greater than 0.134477 ******************************************************************************* -------------------------- 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 0.7953007536 21.6412343681 2 0.8129126109 22.1204773854 3 0.8526345166 23.2013654215 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.458204808037067 @@ 4 2 -459.440592950675011 @@ 4 3 -459.400871045029589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5361 % Double Excitation Contribution (+/-): 0.5144 % / 81.9495 % ||T1||/||T2|| : 0.4611 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 | | 0.281820 | | 2 3 | 2 1 | 7 | | 0.090251 | | 3 2 | 1 1 | 3 | | -0.281820 | | 3 2 | 2 1 | 4 | | -0.090251 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.807666 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.234158 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.234158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.083752 Printed all double excitations greater than 0.181619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3295 % Double Excitation Contribution (+/-): 0.0995 % / 0.5710 % ||T1||/||T2|| : 12.1716 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 | | 0.703401 | | 3 2 | 1 1 | 3 | | 0.703401 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017769 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017769 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.016669 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.016669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4659 % Double Excitation Contribution (+/-): 0.1721 % / 1.3620 % ||T1||/||T2|| : 8.0117 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 | | -0.700680 | | 3 2 | 1 1 | 3 | | 0.700680 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.076144 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.025067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024771 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 : -460.2535055616159525 Iter. 1: Coupled cluster CC3 energy : -460.2556829129973153 Iter. 2: Coupled cluster CC3 energy : -460.2558462342353209 Iter. 3: Coupled cluster CC3 energy : -460.2558909384218850 Iter. 4: Coupled cluster CC3 energy : -460.2558913035393857 Iter. 5: Coupled cluster CC3 energy : -460.2558901378592395 Iter. 6: Coupled cluster CC3 energy : -460.2558898541411168 Iter. 7: Coupled cluster CC3 energy : -460.2558897719341076 Iter. 8: Coupled cluster CC3 energy : -460.2558897790470951 CC3 energy converged to within 0.10D-07 is -460.255889779047 Final 2-norm of the CC vector function: 2.79581270D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2535055616 Total CC3 energy: -460.2558897790 +--------------------------------------------+ ! 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= 0.800867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4889465771 13.3049131668 2 0.7494357605 20.3931844197 3 0.7967053130 21.6794543743 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.766943201975494 @@ 1 2 -459.506454018544616 @@ 1 3 -459.459184466042927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6615 % Double Excitation Contribution : 4.3385 % ||T1||/||T2|| : 4.6957 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 | | 0.966807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056655 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.086731 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.067013 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046410 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.2559 % Double Excitation Contribution : 48.7441 % ||T1||/||T2|| : 1.0254 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 | | -0.654811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.159920 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.178274 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.338561 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.213709 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.338560 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.213709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8982 Printed all single excitations greater than 0.143186 Printed all double excitations greater than 0.139634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4863 % Double Excitation Contribution : 5.5137 % ||T1||/||T2|| : 4.1396 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 | | 0.917789 | | 2 2 | 2 1 | 18 | | 0.213007 | | 3 3 | 2 1 | 21 | | 0.213007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.057139 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056517 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.051465 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.052066 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.049464 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.049464 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.057205 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.057204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046963 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= 0.796705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488950 13.305010 2 0.749496 20.394836 3 0.796712 21.679626 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.459178167636310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6619 % Double Excitation Contribution : 4.3381 % ||T1||/||T2|| : 4.6959 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 | | 0.966809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056655 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.086723 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.067012 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046408 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.2734 % Double Excitation Contribution : 48.7266 % ||T1||/||T2|| : 1.0258 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 | | -0.654896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.159862 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.178273 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.338463 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.213690 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.338463 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.213690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8981 Printed all single excitations greater than 0.143211 Printed all double excitations greater than 0.139609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4842 % Double Excitation Contribution : 5.5158 % ||T1||/||T2|| : 4.1388 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 | | 0.917771 | | 2 2 | 2 1 | 18 | | 0.212990 | | 3 3 | 2 1 | 21 | | 0.212990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.057137 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056541 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.051427 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.052078 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.049464 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.049464 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.057261 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.057260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194406 Printed all double excitations greater than 0.046971 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= 0.749496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489005 13.306514 2 0.750273 20.415976 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= 0.750273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489005 13.306499 2 0.750265 20.415761 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.505624361658988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6718 % Double Excitation Contribution : 4.3282 % ||T1||/||T2|| : 4.7015 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 | | 0.966864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056600 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.086541 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.066961 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046370 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.7905 % Double Excitation Contribution : 48.2095 % ||T1||/||T2|| : 1.0365 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 | | -0.657881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.159101 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.178595 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.335198 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.212792 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.335198 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.212792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8974 Printed all single excitations greater than 0.143931 Printed all double excitations greater than 0.138866 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489283 13.314056 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489282 13.314052 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 -459.766607364485367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7221 % Double Excitation Contribution : 4.2779 % ||T1||/||T2|| : 4.7303 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 | | 0.967134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.056335 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.085401 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.066722 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046188 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041366 -------------------------- 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= 0.738311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3883882594 10.5685821499 2 0.6919899469 18.8300043158 3 0.7361952076 20.0328906472 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.867501519618997 @@ 1 2 -459.563899832100560 @@ 1 3 -459.519694571457705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2258 % Double Excitation Contribution (+/-): 0.1449 % / 0.6293 % ||T1||/||T2|| : 11.3211 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 | | 0.956992 | | 1 1 | 2 2 | 10 | | -0.224824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022291 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028138 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021836 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1441 % Double Excitation Contribution (+/-): 0.1421 % / 0.7138 % ||T1||/||T2|| : 10.7627 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 | | 0.218786 | | 1 1 | 2 2 | 10 | | 0.945501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.028238 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022941 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018514 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022249 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3668 % Double Excitation Contribution (+/-): 0.1227 % / 1.5105 % ||T1||/||T2|| : 7.7607 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 | | 0.612982 | | 2 2 | 1 1 | 17 | | 0.498347 | | 3 3 | 1 1 | 20 | | 0.498346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041402 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.032473 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.032473 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.033889 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.033889 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.033889 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.033889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025559 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= 0.736195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388388 10.568586 2 0.691991 18.830021 3 0.736195 20.032881 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.519694915740160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2258 % Double Excitation Contribution (+/-): 0.1449 % / 0.6293 % ||T1||/||T2|| : 11.3211 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 | | 0.956992 | | 1 1 | 2 2 | 10 | | -0.224824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022291 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028138 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021836 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1441 % Double Excitation Contribution (+/-): 0.1421 % / 0.7138 % ||T1||/||T2|| : 10.7627 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 | | 0.218787 | | 1 1 | 2 2 | 10 | | 0.945503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.028238 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022941 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018514 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022249 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3668 % Double Excitation Contribution (+/-): 0.1227 % / 1.5105 % ||T1||/||T2|| : 7.7608 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 | | 0.612985 | | 2 2 | 1 1 | 17 | | 0.498348 | | 3 3 | 1 1 | 20 | | 0.498347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041402 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.032473 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.032473 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.033889 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.033889 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.033889 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.033889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025559 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= 0.691991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388412 10.569224 2 0.692025 18.830961 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.563864680273070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2267 % Double Excitation Contribution (+/-): 0.1447 % / 0.6286 % ||T1||/||T2|| : 11.3277 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 | | 0.956996 | | 1 1 | 2 2 | 10 | | -0.224830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022262 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028117 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021823 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1452 % Double Excitation Contribution (+/-): 0.1419 % / 0.7129 % ||T1||/||T2|| : 10.7696 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 | | 0.218806 | | 1 1 | 2 2 | 10 | | 0.945507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.028209 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022930 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018503 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022238 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018491 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388568 10.573465 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388568 10.573464 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.867322107813550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2330 % Double Excitation Contribution (+/-): 0.1438 % / 0.6232 % ||T1||/||T2|| : 11.3746 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 | | 0.957011 | | 1 1 | 2 2 | 10 | | -0.224888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022037 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027960 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021746 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017515 ******************************************************************************* -------------------------- 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= 0.814167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031926908 8.2502927979 2 0.6148072576 16.7297565019 3 0.8085536877 22.0018650500 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.952697088286243 @@ 2 2 -459.641082521437681 @@ 2 3 -459.447336091360569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0734 % Double Excitation Contribution : 4.9266 % ||T1||/||T2|| : 4.3929 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 | | 0.961869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.117448 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069892 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0096 % Double Excitation Contribution : 4.9904 % ||T1||/||T2|| : 4.3633 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 | | 0.960339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.065957 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057634 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.089199 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.062536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7759 % Double Excitation Contribution : 16.2241 % ||T1||/||T2|| : 2.2724 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 | | 0.905878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.317063 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.099698 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.097700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.183058 Printed all double excitations greater than 0.080558 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= 0.808554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303197 8.250415 2 0.614809 16.729800 3 0.808578 22.002524 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.447311881216933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0735 % Double Excitation Contribution : 4.9265 % ||T1||/||T2|| : 4.3930 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 | | 0.961872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.117443 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069892 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0096 % Double Excitation Contribution : 4.9904 % ||T1||/||T2|| : 4.3633 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 | | 0.960340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.065958 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057633 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.089201 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.062537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7759 % Double Excitation Contribution : 16.2241 % ||T1||/||T2|| : 2.2724 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 | | 0.905878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.317064 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.099699 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.097700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.183058 Printed all double excitations greater than 0.080558 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= 0.614809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303391 8.255689 2 0.614956 16.733794 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= 0.614956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303391 8.255686 2 0.614956 16.733792 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 -459.640934202668632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1282 % Double Excitation Contribution : 4.8718 % ||T1||/||T2|| : 4.4188 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 | | 0.962192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.116067 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069590 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0615 % Double Excitation Contribution : 4.9385 % ||T1||/||T2|| : 4.3874 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 | | 0.960622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.065766 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057380 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.088204 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.062211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044446 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303673 8.263351 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303672 8.263346 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 -459.952217393530816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1977 % Double Excitation Contribution : 4.8023 % ||T1||/||T2|| : 4.4523 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 | | 0.962601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.114336 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069187 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.047935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043828 ******************************************************************************* -------------------------- 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= 0.785605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2806614499 7.6371865455 2 0.5884653224 16.0129559813 3 0.7742847328 21.0693593531 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.975228329170989 @@ 2 2 -459.667424456676372 @@ 2 3 -459.481605046211030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8446 % Double Excitation Contribution (+/-): 0.1726 % / 0.9828 % ||T1||/||T2|| : 9.2494 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 | | 0.971905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050832 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7032 % Double Excitation Contribution (+/-): 0.2358 % / 1.0610 % ||T1||/||T2|| : 8.7244 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 | | 0.971707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027405 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.025752 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.030943 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.042512 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1021 % Double Excitation Contribution (+/-): 0.3201 % / 13.5777 % ||T1||/||T2|| : 2.4890 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 | | 0.902700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.322466 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.092206 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.096249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185582 Printed all double excitations greater than 0.074560 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= 0.774285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280664 7.637248 2 0.588460 16.012816 3 0.774405 21.072619 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= 0.774405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280664 7.637248 2 0.588460 16.012818 3 0.774404 21.072605 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.481485758932365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8450 % Double Excitation Contribution (+/-): 0.1726 % / 0.9824 % ||T1||/||T2|| : 9.2510 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 | | 0.971912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050796 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.2358 % / 1.0607 % ||T1||/||T2|| : 8.7254 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 | | 0.971712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027351 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.025752 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.030941 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.042513 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2689 % Double Excitation Contribution (+/-): 0.3168 % / 13.4143 % ||T1||/||T2|| : 2.5065 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 | | 0.903644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.320360 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.091753 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.095650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185762 Printed all double excitations greater than 0.074111 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= 0.588460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280817 7.641424 2 0.588580 16.016088 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= 0.588580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280817 7.641424 2 0.588580 16.016090 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 -459.667309293244671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.1713 % / 0.9725 % ||T1||/||T2|| : 9.2970 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 | | 0.972012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050221 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7207 % Double Excitation Contribution (+/-): 0.2317 % / 1.0476 % ||T1||/||T2|| : 8.7846 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 | | 0.971812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.026495 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.025657 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.030454 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.042110 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022621 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281039 7.647450 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281039 7.647450 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 -459.974851152472183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8713 % Double Excitation Contribution (+/-): 0.1696 % / 0.9591 % ||T1||/||T2|| : 9.3593 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 | | 0.972150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.049429 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021248 ******************************************************************************* -------------------------- 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= 0.814167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031926908 8.2502927979 2 0.6148072576 16.7297565019 3 0.8085536877 22.0018650500 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.952697088286243 @@ 3 2 -459.641082521437681 @@ 3 3 -459.447336091360569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0734 % Double Excitation Contribution : 4.9266 % ||T1||/||T2|| : 4.3929 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 | | 0.961869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069892 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.117448 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0096 % Double Excitation Contribution : 4.9904 % ||T1||/||T2|| : 4.3633 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 | | 0.960339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.089199 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.062536 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.057634 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.065957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7759 % Double Excitation Contribution : 16.2241 % ||T1||/||T2|| : 2.2724 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 | | 0.905878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.097700 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.317063 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.099698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.183058 Printed all double excitations greater than 0.080558 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= 0.808554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303197 8.250415 2 0.614809 16.729800 3 0.808578 22.002524 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.447311881216933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0735 % Double Excitation Contribution : 4.9265 % ||T1||/||T2|| : 4.3930 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 | | 0.961872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069892 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.117443 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0096 % Double Excitation Contribution : 4.9904 % ||T1||/||T2|| : 4.3633 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 | | 0.960340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.089201 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.062537 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.057633 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.065958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7759 % Double Excitation Contribution : 16.2241 % ||T1||/||T2|| : 2.2724 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 | | 0.905878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.097700 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.317064 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.099699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.183058 Printed all double excitations greater than 0.080558 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= 0.614809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303391 8.255689 2 0.614956 16.733794 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= 0.614956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303391 8.255686 2 0.614956 16.733792 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 -459.640934202668632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1282 % Double Excitation Contribution : 4.8718 % ||T1||/||T2|| : 4.4188 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 | | 0.962192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069590 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.116067 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0615 % Double Excitation Contribution : 4.9385 % ||T1||/||T2|| : 4.3874 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 | | 0.960622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.088204 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.062211 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.057380 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.065766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044446 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303673 8.263351 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303672 8.263346 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 -459.952217393530816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1977 % Double Excitation Contribution : 4.8023 % ||T1||/||T2|| : 4.4523 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 | | 0.962601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069187 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.114336 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.047935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043828 ******************************************************************************* -------------------------- 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= 0.785605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2806614499 7.6371865455 2 0.5884653224 16.0129559813 3 0.7742847328 21.0693593531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.975228329170989 @@ 3 2 -459.667424456676372 @@ 3 3 -459.481605046211030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8446 % Double Excitation Contribution (+/-): 0.1726 % / 0.9828 % ||T1||/||T2|| : 9.2494 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 | | 0.971905 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050832 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7032 % Double Excitation Contribution (+/-): 0.2358 % / 1.0610 % ||T1||/||T2|| : 8.7244 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 | | 0.971707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.030943 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.042512 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031835 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027405 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.025752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1021 % Double Excitation Contribution (+/-): 0.3201 % / 13.5777 % ||T1||/||T2|| : 2.4890 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 | | 0.902700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.096249 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.322466 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.092206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185582 Printed all double excitations greater than 0.074560 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= 0.774285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280664 7.637248 2 0.588460 16.012816 3 0.774405 21.072619 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= 0.774405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280664 7.637248 2 0.588460 16.012818 3 0.774404 21.072605 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.481485758932365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8450 % Double Excitation Contribution (+/-): 0.1726 % / 0.9824 % ||T1||/||T2|| : 9.2510 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 | | 0.971912 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050796 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.2358 % / 1.0607 % ||T1||/||T2|| : 8.7254 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 | | 0.971712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.030941 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.042513 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031832 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027351 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.025752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2689 % Double Excitation Contribution (+/-): 0.3168 % / 13.4143 % ||T1||/||T2|| : 2.5065 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 | | 0.903644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.095650 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.320360 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.091753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185762 Printed all double excitations greater than 0.074111 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= 0.588460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280817 7.641424 2 0.588580 16.016088 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= 0.588580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280817 7.641424 2 0.588580 16.016090 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 -459.667309293244671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.1713 % / 0.9725 % ||T1||/||T2|| : 9.2970 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 | | 0.972012 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050221 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7207 % Double Excitation Contribution (+/-): 0.2317 % / 1.0476 % ||T1||/||T2|| : 8.7846 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 | | 0.971812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.030454 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.042110 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031634 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.026495 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.025657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022621 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281039 7.647450 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281039 7.647450 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 -459.974851152472183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8713 % Double Excitation Contribution (+/-): 0.1696 % / 0.9591 % ||T1||/||T2|| : 9.3593 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 | | 0.972150 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.049429 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021248 ******************************************************************************* -------------------------- 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= 0.862453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7613929201 20.7185552849 2 0.8461907972 23.0260228971 3 0.8502853550 23.1374414837 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.494496858897776 @@ 4 2 -459.409698981861652 @@ 4 3 -459.405604424021931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6764 % Double Excitation Contribution : 98.3236 % ||T1||/||T2|| : 0.1306 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 | | 0.080260 | | 2 3 | 2 1 | 7 | | 0.043813 | | 3 2 | 1 1 | 3 | | 0.080260 | | 3 2 | 2 1 | 4 | | 0.043813 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.908775 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.226541 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.226541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.025895 Printed all double excitations greater than 0.198316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7391 % Double Excitation Contribution : 3.2609 % ||T1||/||T2|| : 5.4467 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 | 4 1 1 1 | 11 1 | 11 | -0.037670 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037670 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037670 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9584 % Double Excitation Contribution : 4.0416 % ||T1||/||T2|| : 4.8726 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 | | 0.691934 | | 3 2 | 1 1 | 3 | | 0.691934 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.107892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040208 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= 0.850285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761890 20.732077 2 0.846201 23.026291 3 0.850305 23.137971 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.405584976740442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6958 % Double Excitation Contribution : 98.3042 % ||T1||/||T2|| : 0.1313 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 | | 0.080830 | | 2 3 | 2 1 | 7 | | 0.043869 | | 3 2 | 1 1 | 3 | | 0.080830 | | 3 2 | 2 1 | 4 | | 0.043869 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.908496 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.226790 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.226790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.026045 Printed all double excitations greater than 0.198297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7391 % Double Excitation Contribution : 3.2609 % ||T1||/||T2|| : 5.4467 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 | 4 1 1 1 | 11 1 | 11 | -0.037670 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037670 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037670 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9466 % Double Excitation Contribution : 4.0534 % ||T1||/||T2|| : 4.8653 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 | | 0.691889 | | 3 2 | 1 1 | 3 | | 0.691889 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.108423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040266 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= 0.846201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762055 20.736579 2 0.846204 23.026381 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.409685832769242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6975 % Double Excitation Contribution : 98.3025 % ||T1||/||T2|| : 0.1314 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 | | 0.080867 | | 2 3 | 2 1 | 7 | | 0.043897 | | 3 2 | 1 1 | 3 | | 0.080867 | | 3 2 | 2 1 | 4 | | 0.043897 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.908447 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.226852 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.226852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.026058 Printed all double excitations greater than 0.198295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7391 % Double Excitation Contribution : 3.2609 % ||T1||/||T2|| : 5.4467 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 | 4 1 1 1 | 11 1 | 11 | -0.037670 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037670 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037670 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036116 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765318 20.825365 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765196 20.822051 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765201 20.822175 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.490688922182073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8468 % Double Excitation Contribution : 98.1532 % ||T1||/||T2|| : 0.1372 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 | | 0.084906 | | 2 3 | 2 1 | 7 | | 0.044759 | | 3 2 | 1 1 | 3 | | 0.084906 | | 3 2 | 2 1 | 4 | | 0.044759 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.906495 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.228580 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.228580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.027179 Printed all double excitations greater than 0.198145 ******************************************************************************* -------------------------- 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= 0.852635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7059310966 19.2093622961 2 0.8105450997 22.0560541264 3 0.8491134134 23.1055513304 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.549958682420424 @@ 4 2 -459.445344679384164 @@ 4 3 -459.406776365627877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3856 % Double Excitation Contribution (+/-): 0.4740 % / 97.1403 % ||T1||/||T2|| : 0.1563 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 | | 0.091023 | | 2 3 | 2 1 | 7 | | 0.059997 | | 3 2 | 1 1 | 3 | | -0.091023 | | 3 2 | 2 1 | 4 | | -0.059997 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.905620 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.221344 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.221344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.030891 Printed all double excitations greater than 0.197600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2766 % Double Excitation Contribution (+/-): 0.1022 % / 0.6212 % ||T1||/||T2|| : 11.7145 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 | | 0.703278 | | 3 2 | 1 1 | 3 | | 0.703278 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018043 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018043 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018238 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8998 % Double Excitation Contribution (+/-): 0.2289 % / 0.8713 % ||T1||/||T2|| : 9.4810 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 | | -0.702768 | | 3 2 | 1 1 | 3 | | 0.702768 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.032464 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.032750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020978 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= 0.849113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706081 19.213431 2 0.810547 22.056117 3 0.849116 23.105633 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.406773354150971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3906 % Double Excitation Contribution (+/-): 0.4739 % / 97.1355 % ||T1||/||T2|| : 0.1565 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 | | 0.091163 | | 2 3 | 2 1 | 7 | | 0.059991 | | 3 2 | 1 1 | 3 | | -0.091163 | | 3 2 | 2 1 | 4 | | -0.059991 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.905596 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.221341 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.221341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.030923 Printed all double excitations greater than 0.197595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2766 % Double Excitation Contribution (+/-): 0.1022 % / 0.6212 % ||T1||/||T2|| : 11.7145 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 | | 0.703278 | | 3 2 | 1 1 | 3 | | 0.703278 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018043 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018043 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018238 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.2289 % / 0.8715 % ||T1||/||T2|| : 9.4800 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 | | -0.702768 | | 3 2 | 1 1 | 3 | | 0.702768 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.032499 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.032752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 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= 0.810547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707694 19.257323 2 0.810572 22.056792 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.445317551936739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4569 % Double Excitation Contribution (+/-): 0.4766 % / 97.0665 % ||T1||/||T2|| : 0.1587 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 | | 0.092671 | | 2 3 | 2 1 | 7 | | 0.060438 | | 3 2 | 1 1 | 3 | | -0.092671 | | 3 2 | 2 1 | 4 | | -0.060438 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.904617 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.222317 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.222317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.031349 Printed all double excitations greater than 0.197528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2766 % Double Excitation Contribution (+/-): 0.1022 % / 0.6212 % ||T1||/||T2|| : 11.7145 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 | | 0.703278 | | 3 2 | 1 1 | 3 | | 0.703278 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018043 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018043 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018238 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017011 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711710 19.366611 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711563 19.362612 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711568 19.362757 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.544321527951979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6397 % Double Excitation Contribution (+/-): 0.4816 % / 96.8788 % ||T1||/||T2|| : 0.1647 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 | | 0.096887 | | 2 3 | 2 1 | 7 | | 0.061365 | | 3 2 | 1 1 | 3 | | -0.096887 | | 3 2 | 2 1 | 4 | | -0.061365 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.902355 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.224226 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.224226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.032494 Printed all double excitations greater than 0.197343 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0897008200 Total MP2 energy: -460.2372544445 Total CC2 energy: -460.2376503597 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4953876 | 13.48018 | 108725.010 | 97.60 | | ^1A1 | 2 | 0.8053126 | 21.91367 | 176745.689 | 97.62 | | ^1A1 | 3 | 0.8570101 | 23.32043 | 188091.976 | 98.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3908839 | 10.63649 | 85789.089 | 99.51 | | ^3A1 | 2 | 0.6966940 | 18.95801 | 152906.657 | 99.50 | | ^3A1 | 3 | 0.7475170 | 20.34097 | 164061.011 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3102620 | 8.44266 | 68094.642 | 97.43 | | ^1B1 | 2 | 0.6235283 | 16.96707 | 136848.632 | 97.30 | | ^1B1 | 3 | 0.8251685 | 22.45398 | 181103.554 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2851939 | 7.76052 | 62592.824 | 99.30 | | ^3B1 | 2 | 0.5946825 | 16.18213 | 130517.714 | 99.22 | | ^3B1 | 3 | 0.7955922 | 21.64916 | 174612.301 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3102620 | 8.44266 | 68094.642 | 97.43 | | ^1B2 | 2 | 0.6235283 | 16.96707 | 136848.632 | 97.30 | | ^1B2 | 3 | 0.8251685 | 22.45398 | 181103.554 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2851939 | 7.76052 | 62592.824 | 99.30 | | ^3B2 | 2 | 0.5946825 | 16.18213 | 130517.714 | 99.22 | | ^3B2 | 3 | 0.7955922 | 21.64916 | 174612.301 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8560558 | 23.29446 | 187882.526 | 98.53 | | ^1A2 | 2 | 0.8570104 | 23.32044 | 188092.047 | 98.52 | | ^1A2 | 3 | 0.9232343 | 25.12248 | 202626.507 | 98.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8175126 | 22.24565 | 179423.284 | 99.63 | | ^3A2 | 2 | 0.8590330 | 23.37548 | 188535.957 | 99.56 | | ^3A2 | 3 | 0.8857145 | 24.10152 | 194391.855 | 99.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7422627600 2 ^1A1 -459.4323377395 3 ^1A1 -459.3806402522 1 ^3A1 -459.8467665050 2 ^3A1 -459.5409563623 3 ^3A1 -459.4901333856 1 ^1B1 -459.9273883403 2 ^1B1 -459.6141221092 3 ^1B1 -459.4124818428 1 ^3B1 -459.9524564686 2 ^3B1 -459.6429678910 3 ^3B1 -459.4420581701 1 ^1B2 -459.9273883403 2 ^1B2 -459.6141221092 3 ^1B2 -459.4124818428 1 ^3B2 -459.9524564686 2 ^3B2 -459.6429678910 3 ^3B2 -459.4420581701 1 ^1A2 -459.3815945731 2 ^1A2 -459.3806399285 3 ^1A2 -459.3144160550 1 ^3A2 -459.4201377165 2 ^3A2 -459.3786173251 3 ^3A2 -459.3519358875 Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2376503597 Total CCSD energy: -460.2535055616 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4912950 | 13.36882 | 107826.780 | 96.17 | | ^1A1 | 2 | 0.7777185 | 21.16280 | 170689.471 | 71.89 | | ^1A1 | 3 | 0.8008674 | 21.79271 | 175770.083 | 93.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3890752 | 10.58727 | 85392.137 | 99.29 | | ^3A1 | 2 | 0.6934346 | 18.86932 | 152191.311 | 99.22 | | ^3A1 | 3 | 0.7383108 | 20.09046 | 162040.490 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3058082 | 8.32146 | 67117.133 | 95.75 | | ^1B1 | 2 | 0.6171581 | 16.79373 | 135450.554 | 95.66 | | ^1B1 | 3 | 0.8141666 | 22.15460 | 178688.916 | 93.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2826020 | 7.68999 | 62023.974 | 98.99 | | ^3B1 | 2 | 0.5903221 | 16.06348 | 129560.735 | 98.91 | | ^3B1 | 3 | 0.7856055 | 21.37741 | 172420.469 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3058082 | 8.32146 | 67117.133 | 95.75 | | ^1B2 | 2 | 0.6171581 | 16.79373 | 135450.554 | 95.66 | | ^1B2 | 3 | 0.8141666 | 22.15460 | 178688.916 | 93.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2826020 | 7.68999 | 62023.974 | 98.99 | | ^3B2 | 2 | 0.5903221 | 16.06348 | 129560.735 | 98.91 | | ^3B2 | 3 | 0.7856055 | 21.37741 | 172420.469 | 97.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8409765 | 22.88414 | 184573.015 | 56.14 | | ^1A2 | 2 | 0.8484455 | 23.08738 | 186212.264 | 96.93 | | ^1A2 | 3 | 0.8624532 | 23.46855 | 189286.596 | 54.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7953008 | 21.64123 | 174548.338 | 17.54 | | ^3A2 | 2 | 0.8129126 | 22.12048 | 178413.694 | 99.33 | | ^3A2 | 3 | 0.8526345 | 23.20137 | 187131.644 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7622105973 2 ^1A1 -459.4757871007 3 ^1A1 -459.4526381276 1 ^3A1 -459.8644303535 2 ^3A1 -459.5600709206 3 ^3A1 -459.5151947594 1 ^1B1 -459.9476973998 2 ^1B1 -459.6363474221 3 ^1B1 -459.4393389486 1 ^3B1 -459.9709035417 2 ^3B1 -459.6631834126 3 ^3B1 -459.4679000918 1 ^1B2 -459.9476973998 2 ^1B2 -459.6363474221 3 ^1B2 -459.4393389486 1 ^3B2 -459.9709035417 2 ^3B2 -459.6631834126 3 ^3B2 -459.4679000918 1 ^1A2 -459.4125290176 2 ^1A2 -459.4050600496 3 ^1A2 -459.3910523633 1 ^3A2 -459.4582048080 2 ^3A2 -459.4405929507 3 ^3A2 -459.4008710450 Total SCF energy: -460.0897008200 Total RSTAR energy: -460.2535055616 Total CC3 energy: -460.2558897790 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4892824 | 13.31405 | 107385.077 | 95.72 | | ^1A1 | 2 | 0.7502654 | 20.41576 | 164664.224 | 51.79 | | ^1A1 | 3 | 0.7967116 | 21.67963 | 174857.986 | 94.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3885677 | 10.57346 | 85280.746 | 99.23 | | ^3A1 | 2 | 0.6920251 | 18.83096 | 151881.952 | 99.15 | | ^3A1 | 3 | 0.7361949 | 20.03288 | 161576.095 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3036724 | 8.26335 | 66648.384 | 95.20 | | ^1B1 | 2 | 0.6149556 | 16.73379 | 134967.147 | 95.06 | | ^1B1 | 3 | 0.8085779 | 22.00252 | 177462.334 | 83.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2810386 | 7.64745 | 61680.848 | 98.87 | | ^3B1 | 2 | 0.5885805 | 16.01609 | 129178.484 | 98.72 | | ^3B1 | 3 | 0.7744040 | 21.07261 | 169962.035 | 86.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3036724 | 8.26335 | 66648.384 | 95.20 | | ^1B2 | 2 | 0.6149556 | 16.73379 | 134967.147 | 95.06 | | ^1B2 | 3 | 0.8085779 | 22.00252 | 177462.334 | 83.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2810386 | 7.64745 | 61680.848 | 98.87 | | ^3B2 | 2 | 0.5885805 | 16.01609 | 129178.484 | 98.72 | | ^3B2 | 3 | 0.7744040 | 21.07261 | 169962.035 | 86.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7652009 | 20.82217 | 167942.174 | 1.85 | | ^1A2 | 2 | 0.8462039 | 23.02638 | 185720.297 | 96.74 | | ^1A2 | 3 | 0.8503048 | 23.13797 | 186620.331 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7115683 | 19.36276 | 156171.178 | 2.64 | | ^3A2 | 2 | 0.8105722 | 22.05679 | 177900.039 | 99.28 | | ^3A2 | 3 | 0.8491164 | 23.10563 | 186359.513 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7666073645 2 ^1A1 -459.5056243617 3 ^1A1 -459.4591781676 1 ^3A1 -459.8673221078 2 ^3A1 -459.5638646803 3 ^3A1 -459.5196949157 1 ^1B1 -459.9522173935 2 ^1B1 -459.6409342027 3 ^1B1 -459.4473118812 1 ^3B1 -459.9748511525 2 ^3B1 -459.6673092932 3 ^3B1 -459.4814857589 1 ^1B2 -459.9522173935 2 ^1B2 -459.6409342027 3 ^1B2 -459.4473118812 1 ^3B2 -459.9748511525 2 ^3B2 -459.6673092932 3 ^3B2 -459.4814857589 1 ^1A2 -459.4906889222 2 ^1A2 -459.4096858328 3 ^1A2 -459.4055849767 1 ^3A2 -459.5443215280 2 ^3A2 -459.4453175519 3 ^3A2 -459.4067733542 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 163.959 66.804 Date and time (Linux) : Thu Jan 16 08:10:03 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 44 seconds Total wall time used in DALTON: 1 minute 7 seconds Date and time (Linux) : Thu Jan 16 08:10:03 2020 Host name : nazare094.cluster