************************************************************************ *************** 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 08:31:00 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-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-pVTZ 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 1.800 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 0.05042392 Isotope 1 1 : 0.00000000 0.00000000 -1.74957608 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.888777 0.000000 1.000000 0.000000 IC 0.888777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 568623.06 MHz ( 18.967224 cm-1) @ Nuclear repulsion energy : 9.444444444444 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.89236951 -2.26817690 -7.56582375 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.26 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.12 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 -104.884616 -10.699109 -8.074438 -2.579658 -0.679982 -0.259870 -0.222224 -0.060692 -0.015559 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 08:31:00 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.797174262 1.85D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001889 @ MULPOP H 0.25; Cl -0.25; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.975067604 3.85D-01 -1.78D-01 5 2 2 0 Virial theorem: -V/T = 1.996903 @ MULPOP H 0.15; Cl -0.15; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.985272463 9.96D-02 -1.02D-02 5 2 2 0 Virial theorem: -V/T = 1.998102 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.986272805 2.13D-02 -1.00D-03 5 2 2 0 Virial theorem: -V/T = 1.997857 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -459.986338336 2.44D-03 -6.55D-05 5 2 2 0 Virial theorem: -V/T = 1.997863 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 6 -459.986339171 2.69D-04 -8.35D-07 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 7 -459.986339180 4.43D-05 -8.92D-09 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 8 -459.986339180 1.49D-05 -2.81D-10 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 9 -459.986339180 3.11D-06 -3.12D-11 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 10 -459.986339180 3.89D-07 -1.48D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.986339180343 3.89D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82321574 -10.56435360 -8.03437049 -1.20533797 -0.68606875 0.15430277 0.32023980 0.40236561 0.62990179 0.65113570 1.00958988 1.45371084 1.58827718 1.83411481 2.22707447 2.34128861 2.46378884 2.70636490 3.71148380 3.85382890 4.18055286 4.58186663 5.38331914 6.31015595 8.74054929 2 B1 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287 1.72920926 2.16439163 2.39995203 2.72865120 4.03709621 4.38391831 5.07078847 3 B2 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287 1.72920926 2.16439163 2.39995203 2.72865120 4.03709621 4.38391831 5.07078847 4 A2 0.65113570 2.22707447 2.34128861 3.85382890 E(LUMO) : 0.15430277 au (symmetry 1) - E(HOMO) : -0.48508990 au (symmetry 3) ------------------------------------------ gap : 0.63939267 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.986339180343 @ Nuclear repulsion: 9.444444444444 @ Electronic energy: -469.430783624788 @ Final gradient norm: 0.000000388835 Date and time (Linux) : Thu Jan 16 08:31:00 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 -0.0020 -0.0071 0.6933 -0.7057 0.2529 -0.0587 2 H :s 0.0001 0.0023 0.0027 -0.2475 0.1313 0.1538 -2.1026 3 H :s 0.0000 -0.0001 0.0021 -0.2542 0.2413 2.8423 -0.4768 4 H :pz 0.0000 -0.0000 -0.0012 0.0224 -0.0142 0.0038 -0.0261 5 H :pz 0.0000 0.0006 -0.0009 0.0033 0.0027 0.3049 -0.2254 6 H :dxx 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610 7 H :dyy 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610 8 H :dzz 0.0000 0.0001 -0.0006 0.0038 0.0012 0.0429 0.0487 9 Cl :s 1.0000 0.0008 0.0003 -0.0030 0.0007 0.0104 0.0048 10 Cl :s -0.0002 -0.9947 0.0062 -0.0317 0.0116 0.0501 0.0353 11 Cl :s -0.0007 0.0087 -0.0016 0.8260 0.4070 -0.1800 0.1852 12 Cl :s -0.0000 -0.0064 -0.0013 0.0133 -0.0158 0.2471 -0.0377 13 Cl :s 0.0002 0.0047 0.0022 -0.0743 0.2035 -3.3408 1.7205 14 Cl :pz 0.0000 0.0063 1.0064 0.0297 -0.0513 -0.0480 0.1213 15 Cl :pz 0.0002 0.0057 0.0261 -0.1794 0.6906 0.0260 0.4568 16 Cl :pz -0.0000 -0.0010 -0.0095 -0.0171 0.0511 0.1529 -0.2362 17 Cl :pz -0.0001 -0.0026 -0.0122 0.0508 -0.0794 1.1872 -1.9757 18 Cl :dxx 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403 19 Cl :dyy 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403 20 Cl :dzz 0.0001 -0.0016 0.0000 0.0227 -0.0342 0.0176 -0.0834 21 Cl :dxx 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304 22 Cl :dyy 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304 23 Cl :dzz 0.0000 -0.0024 -0.0002 0.0184 -0.0330 0.1171 0.0069 24 Cl :fxxz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499 25 Cl :fyyz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0020 0.0065 0.0416 -0.0567 Orbital 8 9 10 11 12 13 14 1 H :s 0.0377 -0.2167 0.0000 1.0595 0.7247 -4.0641 2.7098 2 H :s 0.7198 -1.7734 -0.0000 -4.3368 3.3240 4.9547 1.1777 3 H :s 1.2779 -3.3817 0.0000 -0.1972 -1.4420 1.6380 0.9475 4 H :pz -0.0036 -0.0929 -0.0000 -0.0571 0.0210 0.0853 -0.0154 5 H :pz 0.1045 -1.2799 -0.0000 0.3305 1.3908 1.1302 2.1541 6 H :dxx -0.0154 -0.0135 0.0006 0.0830 0.0381 -0.2999 0.1336 7 H :dyy -0.0154 -0.0135 -0.0006 0.0830 0.0381 -0.2999 0.1336 8 H :dzz -0.0218 -0.0922 -0.0000 0.1377 0.0924 -0.1691 0.2317 9 Cl :s 0.0275 -0.0058 0.0000 0.0149 0.0610 -0.0597 -0.1556 10 Cl :s 0.0945 0.0074 0.0000 0.1273 0.7607 -0.3765 -1.2011 11 Cl :s 0.3548 -0.2869 0.0000 0.3705 2.6668 -0.6970 -3.0808 12 Cl :s 1.3926 -1.1362 -0.0000 -0.2966 -3.2566 -0.1433 0.8106 13 Cl :s -7.3016 9.1806 -0.0000 2.2358 7.7174 -0.6636 -4.8448 14 Cl :pz 0.7591 0.1780 -0.0000 -0.5853 0.7763 -1.9207 -1.1950 15 Cl :pz 3.0401 1.1245 -0.0000 -2.1947 3.1005 -6.2084 -3.2553 16 Cl :pz -1.0484 -0.5184 0.0000 0.7938 -0.6133 3.1934 2.5269 17 Cl :pz -1.0347 -3.0335 0.0000 -0.3926 -1.1824 3.1223 2.8454 18 Cl :dxx 0.1995 -0.1945 -0.0816 -0.0928 -0.5616 0.0512 0.0805 19 Cl :dyy 0.1995 -0.1945 0.0816 -0.0928 -0.5616 0.0512 0.0805 20 Cl :dzz 0.2606 -0.0546 0.0000 0.0303 -0.5124 -0.2543 0.2105 21 Cl :dxx 1.0182 -1.1202 -0.4471 -0.5127 -2.1933 -0.1560 1.0480 22 Cl :dyy 1.0182 -1.1202 0.4471 -0.5127 -2.1933 -0.1560 1.0480 23 Cl :dzz 1.0537 -0.3342 0.0000 0.6670 -3.0737 0.3608 -0.0079 24 Cl :fxxz -0.1081 -0.0869 0.0062 0.0658 0.0494 0.3249 0.4520 25 Cl :fyyz -0.1081 -0.0869 -0.0062 0.0658 0.0494 0.3249 0.4520 26 Cl :fzzz -0.1029 -0.1546 0.0000 0.0193 0.0792 0.4736 0.4032 Orbital 15 6 H :dxx -0.0329 7 H :dyy 0.0329 18 Cl :dxx -0.6109 19 Cl :dyy 0.6109 21 Cl :dxx 0.4388 22 Cl :dyy -0.4388 24 Cl :fxxz 0.0466 25 Cl :fyyz -0.0466 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885 2 H :px -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638 3 H :dxz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699 4 Cl :px 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068 5 Cl :px 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107 6 Cl :px -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840 7 Cl :px -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437 8 Cl :dxz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105 9 Cl :dxz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268 10 Cl :fxxx -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 11 Cl :fxyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 12 Cl :fxzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.0612 1.0447 -0.4239 0.9841 2 H :px -0.0000 1.4920 -1.0939 0.4155 1.2169 3 H :dxz 0.0000 0.2552 -0.6957 0.1277 1.6614 4 Cl :px 0.0000 -0.7242 -0.7073 -2.9756 -0.1073 5 Cl :px 0.0000 -2.3478 -3.0402 -12.2317 -0.5406 6 Cl :px -0.0000 1.0008 1.0207 3.7427 -0.2135 7 Cl :px -0.0000 0.6422 1.4309 4.8585 0.0490 8 Cl :dxz 0.0000 -0.3571 -0.0552 -0.0626 0.9323 9 Cl :dxz -0.0000 1.1887 -0.3595 0.1583 0.8415 10 Cl :fxxx -0.2041 0.2561 0.3428 1.0268 0.0585 11 Cl :fxyy 0.6124 0.2561 0.3428 1.0268 0.0585 12 Cl :fxzz 0.0000 -0.7374 0.2272 1.0725 -0.8381 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885 2 H :py -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638 3 H :dyz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699 4 Cl :py 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068 5 Cl :py 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107 6 Cl :py -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840 7 Cl :py -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437 8 Cl :dyz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105 9 Cl :dyz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268 10 Cl :fxxy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 11 Cl :fyyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 12 Cl :fyzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.0612 1.0447 -0.4239 0.9841 2 H :py -0.0000 1.4920 -1.0939 0.4155 1.2169 3 H :dyz 0.0000 0.2552 -0.6957 0.1277 1.6614 4 Cl :py 0.0000 -0.7242 -0.7073 -2.9756 -0.1073 5 Cl :py 0.0000 -2.3478 -3.0402 -12.2317 -0.5406 6 Cl :py -0.0000 1.0008 1.0207 3.7427 -0.2135 7 Cl :py -0.0000 0.6422 1.4309 4.8585 0.0490 8 Cl :dyz 0.0000 -0.3571 -0.0552 -0.0626 0.9323 9 Cl :dyz -0.0000 1.1887 -0.3595 0.1583 0.8415 10 Cl :fxxy 0.6124 0.2561 0.3428 1.0268 0.0585 11 Cl :fyyy -0.2041 0.2561 0.3428 1.0268 0.0585 12 Cl :fyzz 0.0000 -0.7374 0.2272 1.0725 -0.8381 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0013 -0.0659 -0.1606 1.1418 2 Cl :dxy 0.1631 -1.2218 0.1678 -0.1004 3 Cl :dxy 0.8942 0.8775 -0.0647 -0.2236 4 Cl :fxyz -0.0123 0.0931 0.9130 0.6346 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:31:00 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 -104.8232 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5644 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0344 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0270 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0270 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 : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.1892769090871980 Iter. 1: Coupled cluster CC2 energy : -460.1892604448499355 Iter. 2: Coupled cluster CC2 energy : -460.1897025544955113 Iter. 3: Coupled cluster CC2 energy : -460.1897463836327802 Iter. 4: Coupled cluster CC2 energy : -460.1897416034623802 Iter. 5: Coupled cluster CC2 energy : -460.1897415972001113 CC2 energy converged to within 0.10D-07 is -460.189741597200 Final 2-norm of the CC vector function: 3.86890711D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9863391803 Total MP2 energy: -460.1892769091 Total CC2 energy: -460.1897415972 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5624605088 15.3053290066 2 0.6168412412 16.7851040121 3 0.6568852089 17.8747558002 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.627281088448797 @@ 1 2 -459.572900355953777 @@ 1 3 -459.532856388338757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4783 % Double Excitation Contribution : 3.5217 % ||T1||/||T2|| : 5.2340 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 | 22 | | 0.962437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.062918 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.041582 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056311 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.041582 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9707 % Double Excitation Contribution : 2.0293 % ||T1||/||T2|| : 6.9482 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 | 43 | | 0.697903 | | 3 3 | 1 1 | 53 | | -0.697903 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042206 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2474 % Double Excitation Contribution : 2.7526 % ||T1||/||T2|| : 5.9439 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 | 23 | | 0.769104 | | 2 2 | 1 1 | 43 | | 0.282537 | | 2 2 | 2 1 | 44 | | -0.304765 | | 3 3 | 1 1 | 53 | | 0.282537 | | 3 3 | 2 1 | 54 | | -0.304765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.033438 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.035545 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.035545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033182 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5323399977 14.4857082084 2 0.5710603711 15.5393431651 3 0.5861571376 15.9501470796 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.657401599477225 @@ 1 2 -459.618681226097920 @@ 1 3 -459.603584459565411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1493 % Double Excitation Contribution (+/-): 0.2298 % / 0.6209 % ||T1||/||T2|| : 10.7957 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 | 22 | | 0.842100 | | 1 1 | 2 2 | 23 | | -0.369737 | | 1 1 | 4 2 | 25 | | 0.229097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.018962 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022865 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4718 % Double Excitation Contribution (+/-): 0.2035 % / 0.3247 % ||T1||/||T2|| : 13.7231 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 | 22 | | -0.222500 | | 2 2 | 1 1 | 43 | | 0.671379 | | 3 3 | 1 1 | 53 | | 0.671379 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4134 % Double Excitation Contribution (+/-): 0.1550 % / 0.4316 % ||T1||/||T2|| : 13.0179 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 | 22 | | 0.339799 | | 1 1 | 2 2 | 23 | | 0.365227 | | 1 1 | 3 2 | 24 | | -0.240677 | | 2 2 | 2 1 | 44 | | 0.575606 | | 3 3 | 2 1 | 54 | | 0.575606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.004639 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.006232 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004477 | | 1 1 1 1 | 3 1 2 1 | 24 1 | (-) 277 | 0.003103 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005843 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.003298 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.003449 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.003219 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.004861 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.003188 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.004379 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004514 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010440 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005650 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.008272 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004298 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005021 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005193 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005030 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.003918 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006416 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.011112 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004333 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.004856 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005027 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004559 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008209 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012773 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008021 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | 0.003316 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004564 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.007459 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004363 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.006686 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.004904 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.006270 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003481 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.004407 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.003800 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.004970 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004006 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004090 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.003156 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003757 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.003094 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005631 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003121 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005193 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005030 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.003918 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006416 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.011112 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004333 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.004856 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005027 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004559 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008209 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012773 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008021 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | 0.003316 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004564 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.007459 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004363 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.006686 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.004904 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.006270 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003481 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.004407 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.003800 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.004970 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004006 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004090 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.003156 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003757 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.003094 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005631 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003121 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007812 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005531 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | 0.003577 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005531 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006500 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | -0.003174 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003772 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006500 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | 0.003174 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | 0.003577 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003772 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007812 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003558 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004284 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.003370 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.003466 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003421 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.006705 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.011247 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.003499 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004973 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004432 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.006326 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004559 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.011247 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.003156 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.004973 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006326 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.003888 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003888 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008407 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008407 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003558 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004284 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.003370 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.003466 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003421 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004559 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.011247 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.003156 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.004973 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006326 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.006705 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.011247 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.003499 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.004973 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004432 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.006326 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003888 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.003888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.003064 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820754929 10.3968030339 2 0.4838233783 13.1655038375 3 0.5842105716 15.8971783229 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.807666104324369 @@ 2 2 -459.705918218869783 @@ 2 3 -459.605531025615846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution : 2.8304 % ||T1||/||T2|| : 5.8592 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 | 21 | | 0.968852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.040224 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069015 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.054819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7004 % Double Excitation Contribution : 2.2996 % ||T1||/||T2|| : 6.5182 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 | 22 | | 0.920759 | | 1 2 | 3 1 | 23 | | -0.275758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.032088 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.046063 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.031514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2517 % Double Excitation Contribution : 2.7483 % ||T1||/||T2|| : 5.9486 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 | 22 | | 0.291914 | | 1 2 | 3 1 | 23 | | 0.933312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.064536 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.034538 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.043723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3677357597 10.0065990442 2 0.4432641712 12.0618316685 3 0.5686486507 15.4737169154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.822005837528707 @@ 2 2 -459.746477426020988 @@ 2 3 -459.621092946473823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1553 % Double Excitation Contribution (+/-): 0.2307 % / 0.6141 % ||T1||/||T2|| : 10.8343 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 | 21 | | 0.950309 | | 1 2 | 2 1 | 22 | | -0.213778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | -0.018946 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030289 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022032 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4265 % Double Excitation Contribution (+/-): 0.1388 % / 0.4347 % ||T1||/||T2|| : 13.1674 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 | 21 | | 0.227223 | | 1 2 | 2 1 | 22 | | 0.877260 | | 1 2 | 3 1 | 23 | | -0.363290 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.016514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2284 % Double Excitation Contribution (+/-): 0.1975 % / 0.5741 % ||T1||/||T2|| : 11.3402 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 | 22 | | 0.370479 | | 1 2 | 3 1 | 23 | | 0.912742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.021822 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.021439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017568 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820754929 10.3968030339 2 0.4838233783 13.1655038375 3 0.5842105716 15.8971783229 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.807666104324369 @@ 3 2 -459.705918218869783 @@ 3 3 -459.605531025615846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution : 2.8304 % ||T1||/||T2|| : 5.8592 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 | 25 | | 0.968852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.054819 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069015 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.040224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7004 % Double Excitation Contribution : 2.2996 % ||T1||/||T2|| : 6.5182 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 | 26 | | 0.920759 | | 1 3 | 3 1 | 27 | | -0.275758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.032088 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.031514 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.046063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2517 % Double Excitation Contribution : 2.7483 % ||T1||/||T2|| : 5.9486 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 | 26 | | 0.291914 | | 1 3 | 3 1 | 27 | | 0.933312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.034538 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.043723 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.064536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033156 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3677357597 10.0065990442 2 0.4432641712 12.0618316685 3 0.5686486507 15.4737169154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.822005837528707 @@ 3 2 -459.746477426020988 @@ 3 3 -459.621092946473823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1553 % Double Excitation Contribution (+/-): 0.2307 % / 0.6141 % ||T1||/||T2|| : 10.8343 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 | 25 | | 0.950309 | | 1 3 | 2 1 | 26 | | -0.213778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025980 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030289 | | 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | -0.018946 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4265 % Double Excitation Contribution (+/-): 0.1388 % / 0.4347 % ||T1||/||T2|| : 13.1674 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 | 25 | | 0.227223 | | 1 3 | 2 1 | 26 | | 0.877260 | | 1 3 | 3 1 | 27 | | -0.363290 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.016514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2284 % Double Excitation Contribution (+/-): 0.1975 % / 0.5741 % ||T1||/||T2|| : 11.3402 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 | 26 | | 0.370479 | | 1 3 | 3 1 | 27 | | 0.912742 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.021439 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.021822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017568 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6168413721 16.7851075741 2 0.6197218307 16.8634888380 3 0.6612734752 17.9941666013 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.572900225051569 @@ 4 2 -459.570019766518897 @@ 4 3 -459.528468122009485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5515 % Double Excitation Contribution : 2.4485 % ||T1||/||T2|| : 6.3120 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 | 19 | | 0.696405 | | 3 2 | 1 1 | 9 | | 0.696412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044880 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039348 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039348 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6757 % Double Excitation Contribution : 2.3243 % ||T1||/||T2|| : 6.4826 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 | 19 | | -0.695583 | | 3 2 | 1 1 | 9 | | 0.695583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036801 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036801 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036801 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9204 % Double Excitation Contribution : 2.0796 % ||T1||/||T2|| : 6.8619 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 | 20 | | 0.696563 | | 3 2 | 2 1 | 10 | | -0.696572 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008750 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008750 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010813 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010812 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.013237 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.005997 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.009669 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010732 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.007437 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.028589 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.007020 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006996 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.028589 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006996 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.016916 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015645 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.016916 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015645 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.028588 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.016916 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006995 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015645 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.013237 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010731 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.005997 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.007437 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.009669 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.028588 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.016916 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.007020 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006996 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015645 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.006607 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.008094 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.006607 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.008094 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.005980 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012903 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007203 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007204 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.006607 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.006607 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.008094 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.008094 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.005980 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.012903 | | 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | 0.007204 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.005980 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.005980 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.012903 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012903 | | 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | -0.007203 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.009034 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010263 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010270 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.015795 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.009034 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.012022 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019240 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008501 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006213 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.015795 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010354 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.015553 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.006352 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011055 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012199 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.005781 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009305 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.006801 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012199 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006848 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.015795 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010355 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.009034 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.009697 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010355 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.007333 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007239 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.006980 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.006352 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012199 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.006631 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.011742 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010214 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013283 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012199 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.006858 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.006448 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010610 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010263 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.009697 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010270 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.015794 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.007333 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.009034 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011055 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012199 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007239 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.006630 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.011742 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010214 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.012022 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013283 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009305 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.006978 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.006352 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.005781 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.006800 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008501 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010354 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012199 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.015552 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.006352 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019240 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006213 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006848 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012199 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012199 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.006858 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.006448 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.005768 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5974284795 16.2568558930 2 0.6214932602 16.9116918874 3 0.6292346228 17.1223450787 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.592313117725041 @@ 4 2 -459.568248336994770 @@ 4 3 -459.560506974420321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3670 % Double Excitation Contribution (+/-): 0.1580 % / 0.4750 % ||T1||/||T2|| : 12.5292 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 | 19 | | 0.699441 | | 3 2 | 1 1 | 9 | | 0.699441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016910 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2678 % Double Excitation Contribution (+/-): 0.1588 % / 0.5733 % ||T1||/||T2|| : 11.6440 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 | 19 | | -0.701955 | | 3 2 | 1 1 | 9 | | 0.701955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021415 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5252 % Double Excitation Contribution (+/-): 0.1075 % / 0.3673 % ||T1||/||T2|| : 14.4782 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 | 20 | | 0.697025 | | 3 2 | 2 1 | 10 | | 0.697031 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004331 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004331 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005380 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002797 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005379 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002797 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005428 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.003246 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007001 | | 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | -0.002803 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004817 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.013192 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003359 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.004512 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003197 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004846 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003435 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003729 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.007092 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.007061 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004817 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.013192 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003729 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.007092 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003359 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.007061 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005428 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.003246 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007001 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.004512 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003197 | | 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | 0.002803 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004846 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003435 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.004065 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.003327 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.004658 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.004245 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004556 | | 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.003239 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004784 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003461 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004650 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003461 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.003327 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.004245 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | -0.003004 | | 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | -0.006355 | | 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | -0.003595 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004650 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | -0.003004 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | 0.006161 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | -0.006355 | | 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.003239 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | 0.003595 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004783 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003263 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.005018 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006056 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007804 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003144 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004483 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | 0.002843 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003678 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005785 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007811 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | -0.003522 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004873 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004442 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.008639 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003687 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004159 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002783 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004670 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003406 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | 0.003110 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004442 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | -0.002917 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.002800 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004730 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.004588 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005572 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003310 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (+) 2609 | 0.002919 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.005095 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003678 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.003451 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.003284 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005555 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006060 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.003174 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004485 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005635 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003715 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004860 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006056 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003339 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003197 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | 0.004153 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003263 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.002800 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004730 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.005018 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006056 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.007804 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003678 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.003451 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003144 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004483 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003687 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004159 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.003174 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004485 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005635 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003715 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004860 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003677 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005785 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006056 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | 0.002917 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004670 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004873 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.003285 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002783 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003406 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | -0.003522 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.004588 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005572 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003310 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (+) 3229 | -0.002919 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.005095 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006060 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.008639 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005555 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007811 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | 0.003110 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003338 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003197 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | -0.002843 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | 0.004153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.002756 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.1897415972001113 Iter. 1: Coupled cluster CCSD energy : -460.2051027932025704 Iter. 2: Coupled cluster CCSD energy : -460.2090048611804036 Iter. 3: Coupled cluster CCSD energy : -460.2089911268613491 Iter. 4: Coupled cluster CCSD energy : -460.2089844717208393 Iter. 5: Coupled cluster CCSD energy : -460.2089834109261801 Iter. 6: Coupled cluster CCSD energy : -460.2089839064807961 Iter. 7: Coupled cluster CCSD energy : -460.2089841876906462 Iter. 8: Coupled cluster CCSD energy : -460.2089841541807118 Iter. 9: Coupled cluster CCSD energy : -460.2089841537695634 CCSD energy converged to within 0.10D-07 is -460.208984153770 Final 2-norm of the CC vector function: 3.07530978D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9863391803 Total RSTAR energy: -460.1897415972 Total CCSD energy: -460.2089841538 +--------------------------------------------+ ! 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: 4491 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 0.5565970210 15.1457753897 2 0.6117083814 16.6454317913 3 0.6485687705 17.6484540005 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.652387132727824 @@ 1 2 -459.597275772347757 @@ 1 3 -459.560415383275085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8853 % Double Excitation Contribution : 5.1147 % ||T1||/||T2|| : 4.3072 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 | 22 | | 0.953896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071215 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.057088 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.047339 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.057088 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.047339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194818 Printed all double excitations greater than 0.045231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8113 % Double Excitation Contribution : 3.1887 % ||T1||/||T2|| : 5.5100 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 | 43 | | 0.693801 | | 3 3 | 1 1 | 53 | | -0.693801 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052981 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2894 % Double Excitation Contribution : 4.7106 % ||T1||/||T2|| : 4.4976 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 | 23 | | 0.768223 | | 2 2 | 1 1 | 43 | | 0.263250 | | 2 2 | 2 1 | 44 | | -0.302510 | | 3 3 | 1 1 | 53 | | 0.263250 | | 3 3 | 2 1 | 54 | | -0.302510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.044614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043408 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.5274561025 14.3528106589 2 0.5690683081 15.4851363737 3 0.5821574420 15.8413098252 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.681528051272835 @@ 1 2 -459.639915845660084 @@ 1 3 -459.626826711760827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7923 % Double Excitation Contribution (+/-): 0.2352 % / 0.9725 % ||T1||/||T2|| : 9.0443 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 | 22 | | 0.849389 | | 1 1 | 2 2 | 23 | | -0.367805 | | 1 1 | 4 2 | 25 | | 0.233859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.022483 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024205 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2901 % Double Excitation Contribution (+/-): 0.2482 % / 0.4616 % ||T1||/||T2|| : 11.8267 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 | 43 | | 0.675784 | | 3 3 | 1 1 | 53 | | 0.675784 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1457 % Double Excitation Contribution (+/-): 0.1599 % / 0.6944 % ||T1||/||T2|| : 10.7727 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 | 22 | | 0.341683 | | 1 1 | 2 2 | 23 | | 0.398845 | | 1 1 | 3 2 | 24 | | -0.252873 | | 2 2 | 2 1 | 44 | | 0.558791 | | 3 3 | 2 1 | 54 | | 0.558791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005254 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.005970 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004672 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005676 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004309 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004526 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.004543 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006208 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006199 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004132 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004214 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005689 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | -0.004291 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.012223 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006855 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.010172 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005314 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006205 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004690 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004845 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.005109 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006178 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.014817 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004143 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.006834 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006571 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004281 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.007685 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.014859 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010148 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005549 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.008857 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004235 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.009912 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005278 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.008527 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004692 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005748 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.003980 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005981 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.003880 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004237 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004796 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003770 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.003714 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006100 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004690 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004845 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.005109 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006178 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.014817 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004143 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.006834 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006571 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004281 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.007685 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.014859 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010148 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005549 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.008857 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004235 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.009912 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005278 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.008527 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004692 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005748 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.003980 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005981 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.003880 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004237 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004796 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003770 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.003714 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006100 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010114 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006117 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006117 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004087 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006486 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003849 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006486 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003849 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010114 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004610 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004240 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004467 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009147 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.003805 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014105 | | 1 2 2 1 | 10 2 1 1 | 30 2 | (-) 2390 | -0.003717 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004128 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.005656 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006821 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004106 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005411 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007685 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.004567 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004281 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014105 | | 4 2 3 1 | 2 2 1 1 | 43 2 | (-) 2858 | -0.003717 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006821 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007685 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004189 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005914 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.005802 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005914 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.005802 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008592 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008592 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004610 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004240 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004467 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004281 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014105 | | 4 3 2 1 | 2 2 1 1 | 22 2 | (-) 3221 | -0.003717 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006821 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007685 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009147 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.003805 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014105 | | 1 3 3 1 | 10 2 1 1 | 34 2 | (-) 3551 | 0.003717 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004128 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.005656 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006821 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004106 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005411 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007685 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.004567 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005914 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.005802 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004189 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.005914 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.005802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.003697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3801732392 10.3450400770 2 0.4794017698 13.0451857500 3 0.5788429114 15.7511168606 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.828810914614962 @@ 2 2 -459.729582383933121 @@ 2 3 -459.630141242323759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3076 % Double Excitation Contribution : 3.6924 % ||T1||/||T2|| : 5.1071 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 | 21 | | 0.963106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.039614 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.038803 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.076942 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5140 % Double Excitation Contribution : 3.4860 % ||T1||/||T2|| : 5.2618 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 | 22 | | 0.911977 | | 1 2 | 3 1 | 23 | | -0.279744 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.057760 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.041966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8767 % Double Excitation Contribution : 4.1233 % ||T1||/||T2|| : 4.8221 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 | 22 | | 0.295295 | | 1 2 | 3 1 | 23 | | 0.924366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079568 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.041259 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3660030841 9.9594505433 2 0.4403856584 11.9835033512 3 0.5645411772 15.3619468742 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.842981069676910 @@ 2 2 -459.768598495371350 @@ 2 3 -459.644442976605319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9629 % Double Excitation Contribution (+/-): 0.2183 % / 0.8188 % ||T1||/||T2|| : 9.7683 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 | 21 | | 0.947375 | | 1 2 | 2 1 | 22 | | -0.218884 | | 1 2 | 4 1 | 24 | | 0.200636 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034219 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021362 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.027319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2014 % Double Excitation Contribution (+/-): 0.1400 % / 0.6586 % ||T1||/||T2|| : 11.1452 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 | 21 | | 0.230451 | | 1 2 | 2 1 | 22 | | 0.874128 | | 1 2 | 3 1 | 23 | | -0.366597 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9363 % Double Excitation Contribution (+/-): 0.1970 % / 0.8666 % ||T1||/||T2|| : 9.6444 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 | 22 | | 0.372875 | | 1 2 | 3 1 | 23 | | 0.910107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026738 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.021956 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020627 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3801732392 10.3450400770 2 0.4794017698 13.0451857500 3 0.5788429114 15.7511168606 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.828810914614962 @@ 3 2 -459.729582383933121 @@ 3 3 -459.630141242323759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3076 % Double Excitation Contribution : 3.6924 % ||T1||/||T2|| : 5.1071 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 | 25 | | 0.963106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.038803 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056142 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.076942 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.039614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5140 % Double Excitation Contribution : 3.4860 % ||T1||/||T2|| : 5.2618 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 | 26 | | 0.911977 | | 1 3 | 3 1 | 27 | | -0.279744 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.041966 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.057760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8767 % Double Excitation Contribution : 4.1233 % ||T1||/||T2|| : 4.8221 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 | 26 | | 0.295295 | | 1 3 | 3 1 | 27 | | 0.924366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.041259 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048945 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3660030841 9.9594505433 2 0.4403856584 11.9835033512 3 0.5645411772 15.3619468742 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.842981069676853 @@ 3 2 -459.768598495371350 @@ 3 3 -459.644442976605319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9629 % Double Excitation Contribution (+/-): 0.2183 % / 0.8188 % ||T1||/||T2|| : 9.7683 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 | 25 | | 0.947375 | | 1 3 | 2 1 | 26 | | -0.218884 | | 1 3 | 4 1 | 28 | | 0.200636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.027319 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034219 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2014 % Double Excitation Contribution (+/-): 0.1400 % / 0.6586 % ||T1||/||T2|| : 11.1452 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 | 25 | | 0.230451 | | 1 3 | 2 1 | 26 | | 0.874128 | | 1 3 | 3 1 | 27 | | -0.366597 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9363 % Double Excitation Contribution (+/-): 0.1970 % / 0.8666 % ||T1||/||T2|| : 9.6444 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 | 26 | | 0.372875 | | 1 3 | 3 1 | 27 | | 0.910107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.021956 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025207 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020627 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6117084120 16.6454326234 2 0.6142749963 16.7152729355 3 0.6538761538 17.7928752480 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.597275741768328 @@ 4 2 -459.594709157448960 @@ 4 3 -459.555107999924701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1547 % Double Excitation Contribution : 3.8453 % ||T1||/||T2|| : 5.0005 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 | 19 | | 0.691444 | | 3 2 | 1 1 | 9 | | 0.691444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058047 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047554 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047554 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3300 % Double Excitation Contribution : 3.6700 % ||T1||/||T2|| : 5.1232 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 | 19 | | -0.690531 | | 3 2 | 1 1 | 9 | | 0.690531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044870 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044870 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044870 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5097 % Double Excitation Contribution : 3.4903 % ||T1||/||T2|| : 5.2584 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 | 20 | | 0.691328 | | 3 2 | 2 1 | 10 | | -0.691329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009723 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010353 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010353 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.008135 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.008135 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017064 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.007611 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.013675 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.014588 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.008890 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.036152 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.009301 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009723 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.036152 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009723 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.023390 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007885 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019492 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.023390 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019492 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.036152 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.023390 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009723 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019492 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017064 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.014588 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.007611 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.008890 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.013675 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.036152 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.023390 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.009301 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007885 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009723 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019492 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.010480 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.012656 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.010480 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.012656 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.007810 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015603 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.010480 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.010480 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.012656 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.012656 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.007810 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015603 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.007810 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.007810 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015603 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015603 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007625 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012371 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016479 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.014426 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.024171 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007625 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012371 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013788 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021616 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008222 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.024171 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.017708 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024295 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.016121 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017750 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010049 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017750 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.024171 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007625 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.017708 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012371 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008132 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014906 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.017708 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010716 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010841 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017750 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.007755 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.013495 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010758 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012556 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017750 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007594 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012062 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016479 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008132 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014906 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014426 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.024171 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010716 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012371 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.016121 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017750 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010841 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.007755 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.013495 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010758 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013788 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012556 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010049 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007625 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008222 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.017708 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017750 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024295 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021616 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017750 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017750 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007594 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.007473 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5941974568 16.1689352934 2 0.6154239968 16.7465388295 3 0.6250880628 17.0095114415 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.614786696975386 @@ 4 2 -459.593560156949025 @@ 4 3 -459.583896090984751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1111 % Double Excitation Contribution (+/-): 0.1534 % / 0.7356 % ||T1||/||T2|| : 10.5591 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 | 19 | | 0.698351 | | 3 2 | 1 1 | 9 | | 0.698351 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020862 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8888 % Double Excitation Contribution (+/-): 0.1641 % / 0.9471 % ||T1||/||T2|| : 9.4334 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 | 19 | | -0.700870 | | 3 2 | 1 1 | 9 | | 0.700870 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027553 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2698 % Double Excitation Contribution (+/-): 0.1129 % / 0.6172 % ||T1||/||T2|| : 11.6597 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 | 20 | | 0.696313 | | 3 2 | 2 1 | 10 | | 0.696313 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.018178 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.018178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017090 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2089841537695634 Iter. 1: Coupled cluster CC3 energy : -460.2158719792381589 Iter. 2: Coupled cluster CC3 energy : -460.2162581903398859 Iter. 3: Coupled cluster CC3 energy : -460.2163332063646521 Iter. 4: Coupled cluster CC3 energy : -460.2163351265685947 Iter. 5: Coupled cluster CC3 energy : -460.2163346447406411 Iter. 6: Coupled cluster CC3 energy : -460.2163347144642671 Iter. 7: Coupled cluster CC3 energy : -460.2163347409400558 Iter. 8: Coupled cluster CC3 energy : -460.2163347374938667 CC3 energy converged to within 0.10D-07 is -460.216334737494 Final 2-norm of the CC vector function: 3.00280350D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9863391803 Total RSTAR energy: -460.2089841538 Total CC3 energy: -460.2163347375 +--------------------------------------------+ ! 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: 4491 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= 0.648569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5540477101 15.0764051089 2 0.6097722840 16.5927479001 3 0.6468863702 17.6026735585 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.662287027442403 @@ 1 2 -459.606562453509298 @@ 1 3 -459.569448367337827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7202 % Double Excitation Contribution : 6.2798 % ||T1||/||T2|| : 3.8632 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 | 22 | | 0.948167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.079267 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066907 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.054051 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066907 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.054051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3377 % Double Excitation Contribution : 3.6623 % ||T1||/||T2|| : 5.1289 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 | 43 | | 0.692180 | | 3 3 | 1 1 | 53 | | -0.692180 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056981 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5023 % Double Excitation Contribution : 5.4977 % ||T1||/||T2|| : 4.1460 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 | 23 | | 0.760174 | | 2 2 | 1 1 | 43 | | 0.278505 | | 2 2 | 2 1 | 44 | | -0.295387 | | 3 3 | 1 1 | 53 | | 0.278505 | | 3 3 | 2 1 | 54 | | -0.295387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046894 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= 0.646886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554048 15.076415 2 0.609773 16.592779 3 0.646888 17.602706 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.569447166564089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7202 % Double Excitation Contribution : 6.2798 % ||T1||/||T2|| : 3.8632 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 | 22 | | 0.948167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.079267 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066907 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.054051 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066907 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.054051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3377 % Double Excitation Contribution : 3.6623 % ||T1||/||T2|| : 5.1289 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 | 43 | | 0.692180 | | 3 3 | 1 1 | 53 | | -0.692180 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056981 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5023 % Double Excitation Contribution : 5.4977 % ||T1||/||T2|| : 4.1460 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 | 23 | | 0.760174 | | 2 2 | 1 1 | 43 | | 0.278505 | | 2 2 | 2 1 | 44 | | -0.295387 | | 3 3 | 1 1 | 53 | | 0.278505 | | 3 3 | 2 1 | 54 | | -0.295387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.049230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046894 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= 0.609773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554088 15.077498 2 0.609819 16.594016 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.606515843386262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7389 % Double Excitation Contribution : 6.2611 % ||T1||/||T2|| : 3.8693 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 | 22 | | 0.948270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.079140 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066721 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.053949 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066721 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.053949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193638 Printed all double excitations greater than 0.050044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3441 % Double Excitation Contribution : 3.6559 % ||T1||/||T2|| : 5.1335 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 | 43 | | 0.692203 | | 3 3 | 1 1 | 53 | | -0.692203 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056916 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038241 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554144 15.079038 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.662190281765902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7665 % Double Excitation Contribution : 6.2335 % ||T1||/||T2|| : 3.8785 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 | 22 | | 0.948414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.078967 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.066478 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.053796 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.066478 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.053796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193666 Printed all double excitations greater than 0.049934 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.582157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5260203501 14.3137418480 2 0.5682241470 15.4621655823 3 0.5814529984 15.8221409384 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.690314387424849 @@ 1 2 -459.648110590460590 @@ 1 3 -459.634881739133334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5353 % Double Excitation Contribution (+/-): 0.2876 % / 1.1772 % ||T1||/||T2|| : 8.2019 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 | 22 | | 0.852278 | | 1 1 | 2 2 | 23 | | -0.362920 | | 1 1 | 4 2 | 25 | | 0.232527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025201 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028253 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.2909 % / 0.5203 % ||T1||/||T2|| : 11.0575 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 | 43 | | 0.677006 | | 3 3 | 1 1 | 53 | | 0.677006 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0185 % Double Excitation Contribution (+/-): 0.1816 % / 0.7999 % ||T1||/||T2|| : 10.0443 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 | 22 | | 0.335959 | | 1 1 | 2 2 | 23 | | 0.415868 | | 1 1 | 3 2 | 24 | | -0.258977 | | 2 2 | 2 1 | 44 | | 0.551934 | | 3 3 | 2 1 | 54 | | 0.551934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005778 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.006557 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004885 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006034 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004530 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004649 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.005107 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006911 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006871 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004358 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004472 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.006127 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | -0.004636 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004057 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.013677 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007641 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011352 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005933 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006610 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004930 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005123 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.005045 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006828 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016253 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004515 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.007454 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.007030 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004477 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009048 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017133 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011602 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005759 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010282 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004751 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.011085 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005777 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.008920 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.003986 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004740 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.006409 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004240 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.006285 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004082 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004493 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004966 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004065 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.004040 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006494 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004930 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005123 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.005045 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006828 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016253 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004515 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.007454 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.007030 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004477 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009048 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017133 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011602 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005759 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010282 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004751 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.011085 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005777 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.008920 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.003986 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004740 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.006409 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004240 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.006285 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004082 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004493 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004966 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004065 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.004040 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006494 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010656 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006663 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006663 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004442 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006850 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006850 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010656 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004717 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004250 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004600 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009848 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004152 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014723 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004589 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.006377 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007096 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004302 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005494 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007672 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.004712 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004477 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014723 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007096 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007672 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.005142 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.006744 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006859 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004144 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.006744 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006859 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004144 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008666 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008666 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004717 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004250 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004600 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004477 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014723 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007096 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007672 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009848 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004152 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014723 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004589 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.006377 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007096 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004302 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005494 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007672 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.004712 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.006744 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006859 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004144 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.005142 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.006744 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006859 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.003963 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= 0.581453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526020 14.313726 2 0.568224 15.462166 3 0.581453 15.822142 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 -459.634881709563217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5353 % Double Excitation Contribution (+/-): 0.2876 % / 1.1772 % ||T1||/||T2|| : 8.2019 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 | 22 | | 0.852281 | | 1 1 | 2 2 | 23 | | -0.362918 | | 1 1 | 4 2 | 25 | | 0.232527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025201 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028253 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.2909 % / 0.5203 % ||T1||/||T2|| : 11.0575 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 | 43 | | 0.677007 | | 3 3 | 1 1 | 53 | | 0.677007 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0185 % Double Excitation Contribution (+/-): 0.1816 % / 0.7999 % ||T1||/||T2|| : 10.0443 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 | 22 | | 0.335952 | | 1 1 | 2 2 | 23 | | 0.415870 | | 1 1 | 3 2 | 24 | | -0.258979 | | 2 2 | 2 1 | 44 | | 0.551934 | | 3 3 | 2 1 | 54 | | 0.551934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005778 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.006557 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.004885 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006034 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004530 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004649 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.005107 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006911 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006871 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004358 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004472 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.006127 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | -0.004636 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004057 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.013677 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007641 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011352 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005933 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006610 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004929 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005123 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.005045 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006828 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016253 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004515 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.007454 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.007030 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004477 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009048 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017133 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011602 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005758 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010282 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004751 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.011085 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005777 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.008920 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.003986 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004740 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.006409 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004240 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.006285 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004082 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004493 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004966 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004065 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.004040 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006494 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004929 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005123 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.005045 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006828 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016253 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004515 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.007454 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.007030 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004477 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009048 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017133 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011602 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005758 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010282 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004751 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.011085 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005777 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.008920 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.003986 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004740 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.006409 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004240 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.006285 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004082 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004493 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004966 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004065 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.004040 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006494 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010656 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006663 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006663 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004442 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006850 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006850 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010656 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004717 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004250 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004600 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009848 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004152 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014723 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004589 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.006377 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007096 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004302 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005494 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007672 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.004712 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004477 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014723 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007096 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007672 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.005141 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.006744 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006859 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004144 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.006744 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006859 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004144 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008666 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008666 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004717 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004250 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004600 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004477 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014723 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007096 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007672 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009848 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004152 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014723 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004589 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.006377 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007096 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004302 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005494 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007672 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.004712 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.006744 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006859 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004144 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.005141 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.006744 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006859 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.003963 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= 0.568224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526009 14.313432 2 0.568224 15.462166 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.648110570616268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution (+/-): 0.2876 % / 1.1772 % ||T1||/||T2|| : 8.2017 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 | 22 | | 0.852303 | | 1 1 | 2 2 | 23 | | -0.362918 | | 1 1 | 4 2 | 25 | | 0.232532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025201 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028253 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.2909 % / 0.5203 % ||T1||/||T2|| : 11.0579 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 | 43 | | 0.677020 | | 3 3 | 1 1 | 53 | | 0.677020 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018013 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526056 14.314704 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.690279030453837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.2865 % / 1.1737 % ||T1||/||T2|| : 8.2149 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 | 22 | | 0.852369 | | 1 1 | 2 2 | 23 | | -0.362877 | | 1 1 | 4 2 | 25 | | 0.232510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.025151 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028171 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.578843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3780789468 10.2880514831 2 0.4778472982 13.0028864244 3 0.5766412766 15.6912073287 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.838255790692301 @@ 2 2 -459.738487439317453 @@ 2 3 -459.639693460900048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6530 % Double Excitation Contribution : 4.3470 % ||T1||/||T2|| : 4.6909 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 | 21 | | 0.959656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.045062 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041853 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085592 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.065246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1208 % Double Excitation Contribution : 3.8792 % ||T1||/||T2|| : 4.9778 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 | 22 | | 0.910932 | | 1 2 | 3 1 | 23 | | -0.278075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.039420 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062905 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.044815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2375 % Double Excitation Contribution : 4.7625 % ||T1||/||T2|| : 4.4719 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 | 22 | | 0.293470 | | 1 2 | 3 1 | 23 | | 0.921506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086314 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045917 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.054953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043646 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= 0.576641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378080 10.288075 2 0.477849 13.002940 3 0.576643 15.691247 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.639692020336554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6530 % Double Excitation Contribution : 4.3470 % ||T1||/||T2|| : 4.6909 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 | 21 | | 0.959656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.045062 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041853 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085592 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.065246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1208 % Double Excitation Contribution : 3.8792 % ||T1||/||T2|| : 4.9778 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 | 22 | | 0.910933 | | 1 2 | 3 1 | 23 | | -0.278074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.039420 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062905 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.044815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2375 % Double Excitation Contribution : 4.7625 % ||T1||/||T2|| : 4.4719 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 | 22 | | 0.293466 | | 1 2 | 3 1 | 23 | | 0.921508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086314 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045917 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.054953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043646 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= 0.477849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378174 10.290636 2 0.477958 13.005887 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= 0.477958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378174 10.290635 2 0.477957 13.005885 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 -459.738377256952788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6799 % Double Excitation Contribution : 4.3201 % ||T1||/||T2|| : 4.7061 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 | 21 | | 0.959813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044840 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041742 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.085194 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.064829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1343 % Double Excitation Contribution : 3.8657 % ||T1||/||T2|| : 4.9868 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 | 22 | | 0.911016 | | 1 2 | 3 1 | 23 | | -0.278067 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062713 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.044731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196096 Printed all double excitations greater than 0.039323 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378266 10.293133 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.838069063954151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7043 % Double Excitation Contribution : 4.2957 % ||T1||/||T2|| : 4.7200 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 | 21 | | 0.959947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044641 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041642 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.084833 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.064448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041452 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.564541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3644197187 9.9163649805 2 0.4395344604 11.9603410759 3 0.5628836281 15.3168426706 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.851915018745501 @@ 2 2 -459.776800277076347 @@ 2 3 -459.653451109361811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution (+/-): 0.2677 % / 0.9631 % ||T1||/||T2|| : 8.9580 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 | 21 | | 0.947130 | | 1 2 | 2 1 | 22 | | -0.216519 | | 1 2 | 4 1 | 24 | | 0.199826 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038253 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025253 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5106 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 | 21 | | 0.226345 | | 1 2 | 2 1 | 22 | | 0.875761 | | 1 2 | 3 1 | 23 | | -0.364261 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7529 % Double Excitation Contribution (+/-): 0.2374 % / 1.0097 % ||T1||/||T2|| : 8.8988 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 | 22 | | 0.371458 | | 1 2 | 3 1 | 23 | | 0.909780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029153 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024408 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 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= 0.562884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364419 9.916340 2 0.439535 11.960350 3 0.562883 15.316831 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.653451537128376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution (+/-): 0.2677 % / 0.9631 % ||T1||/||T2|| : 8.9580 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 | 21 | | 0.947132 | | 1 2 | 2 1 | 22 | | -0.216512 | | 1 2 | 4 1 | 24 | | 0.199825 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038253 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025253 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5106 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 | 21 | | 0.226337 | | 1 2 | 2 1 | 22 | | 0.875763 | | 1 2 | 3 1 | 23 | | -0.364260 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7529 % Double Excitation Contribution (+/-): 0.2374 % / 1.0097 % ||T1||/||T2|| : 8.8988 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 | 22 | | 0.371456 | | 1 2 | 3 1 | 23 | | 0.909781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029153 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024408 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 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= 0.439535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364519 9.919073 2 0.439640 11.963210 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= 0.439640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364519 9.919074 2 0.439640 11.963210 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 -459.776694855305891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7788 % Double Excitation Contribution (+/-): 0.2652 % / 0.9560 % ||T1||/||T2|| : 8.9938 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 | 21 | | 0.947215 | | 1 2 | 2 1 | 22 | | -0.216429 | | 1 2 | 4 1 | 24 | | 0.199772 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.038026 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.025025 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.1598 % / 0.7333 % ||T1||/||T2|| : 10.5344 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 | 21 | | 0.226301 | | 1 2 | 2 1 | 22 | | 0.875801 | | 1 2 | 3 1 | 23 | | -0.364254 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364578 9.920667 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.851756922458037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7839 % Double Excitation Contribution (+/-): 0.2639 % / 0.9523 % ||T1||/||T2|| : 9.0127 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 | 21 | | 0.947258 | | 1 2 | 2 1 | 22 | | -0.216388 | | 1 2 | 4 1 | 24 | | 0.199744 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.037915 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024919 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.031343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.578843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3780789468 10.2880514831 2 0.4778472982 13.0028864244 3 0.5766412766 15.6912073287 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.838255790692301 @@ 3 2 -459.738487439317453 @@ 3 3 -459.639693460900048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6530 % Double Excitation Contribution : 4.3470 % ||T1||/||T2|| : 4.6909 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 | 25 | | 0.959656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041853 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.065246 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085592 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.045062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1208 % Double Excitation Contribution : 3.8792 % ||T1||/||T2|| : 4.9778 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 | 26 | | 0.910932 | | 1 3 | 3 1 | 27 | | -0.278075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.039420 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.044815 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2375 % Double Excitation Contribution : 4.7625 % ||T1||/||T2|| : 4.4719 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 | 26 | | 0.293470 | | 1 3 | 3 1 | 27 | | 0.921506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045917 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.054953 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043646 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= 0.576641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378080 10.288075 2 0.477849 13.002940 3 0.576643 15.691247 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.639692020336554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6530 % Double Excitation Contribution : 4.3470 % ||T1||/||T2|| : 4.6909 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 | 25 | | 0.959656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041853 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.065246 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085592 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.045062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1208 % Double Excitation Contribution : 3.8792 % ||T1||/||T2|| : 4.9778 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 | 26 | | 0.910933 | | 1 3 | 3 1 | 27 | | -0.278074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.039420 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.044815 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2375 % Double Excitation Contribution : 4.7625 % ||T1||/||T2|| : 4.4719 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 | 26 | | 0.293466 | | 1 3 | 3 1 | 27 | | 0.921508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045917 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.054953 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043646 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= 0.477849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378174 10.290636 2 0.477958 13.005887 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= 0.477958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378174 10.290635 2 0.477957 13.005885 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 -459.738377256952788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6799 % Double Excitation Contribution : 4.3201 % ||T1||/||T2|| : 4.7061 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 | 25 | | 0.959813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041742 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.064829 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.085194 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1343 % Double Excitation Contribution : 3.8657 % ||T1||/||T2|| : 4.9868 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 | 26 | | 0.911016 | | 1 3 | 3 1 | 27 | | -0.278067 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.044731 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196096 Printed all double excitations greater than 0.039323 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378266 10.293133 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.838069063954151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7043 % Double Excitation Contribution : 4.2957 % ||T1||/||T2|| : 4.7200 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 | 25 | | 0.959947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041642 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.064448 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.084833 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041452 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.564541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3644197187 9.9163649805 2 0.4395344604 11.9603410759 3 0.5628836281 15.3168426706 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.851915018745501 @@ 3 2 -459.776800277076347 @@ 3 3 -459.653451109361811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution (+/-): 0.2677 % / 0.9631 % ||T1||/||T2|| : 8.9580 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 | 25 | | 0.947130 | | 1 3 | 2 1 | 26 | | -0.216519 | | 1 3 | 4 1 | 28 | | 0.199826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031706 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038253 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5106 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 | 25 | | 0.226345 | | 1 3 | 2 1 | 26 | | 0.875761 | | 1 3 | 3 1 | 27 | | -0.364261 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7529 % Double Excitation Contribution (+/-): 0.2374 % / 1.0097 % ||T1||/||T2|| : 8.8988 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 | 26 | | 0.371458 | | 1 3 | 3 1 | 27 | | 0.909780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024408 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028242 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 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= 0.562884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364419 9.916340 2 0.439535 11.960350 3 0.562883 15.316831 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.653451537128376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution (+/-): 0.2677 % / 0.9631 % ||T1||/||T2|| : 8.9580 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 | 25 | | 0.947132 | | 1 3 | 2 1 | 26 | | -0.216512 | | 1 3 | 4 1 | 28 | | 0.199825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031706 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038253 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5106 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 | 25 | | 0.226337 | | 1 3 | 2 1 | 26 | | 0.875763 | | 1 3 | 3 1 | 27 | | -0.364260 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7529 % Double Excitation Contribution (+/-): 0.2374 % / 1.0097 % ||T1||/||T2|| : 8.8988 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 | 26 | | 0.371456 | | 1 3 | 3 1 | 27 | | 0.909781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024408 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028242 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 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= 0.439535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364519 9.919073 2 0.439640 11.963210 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= 0.439640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364519 9.919074 2 0.439640 11.963210 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 -459.776694855305891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7788 % Double Excitation Contribution (+/-): 0.2652 % / 0.9560 % ||T1||/||T2|| : 8.9938 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 | 25 | | 0.947215 | | 1 3 | 2 1 | 26 | | -0.216429 | | 1 3 | 4 1 | 28 | | 0.199772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031459 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.038026 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.025025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.1598 % / 0.7333 % ||T1||/||T2|| : 10.5344 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 | 25 | | 0.226301 | | 1 3 | 2 1 | 26 | | 0.875801 | | 1 3 | 3 1 | 27 | | -0.364254 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364578 9.920667 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.851756922458037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7839 % Double Excitation Contribution (+/-): 0.2639 % / 0.9523 % ||T1||/||T2|| : 9.0127 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 | 25 | | 0.947258 | | 1 3 | 2 1 | 26 | | -0.216388 | | 1 3 | 4 1 | 28 | | 0.199744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.031343 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.037915 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.653876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6097667655 16.5925977354 2 0.6124619205 16.6659366340 3 0.6531662948 17.7735590017 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.606567971961738 @@ 4 2 -459.603872816945511 @@ 4 3 -459.563168442659503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5827 % Double Excitation Contribution : 4.4173 % ||T1||/||T2|| : 4.6517 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 | 19 | | 0.689462 | | 3 2 | 1 1 | 9 | | 0.689462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061187 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052343 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052343 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7792 % Double Excitation Contribution : 4.2208 % ||T1||/||T2|| : 4.7636 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 | 19 | | -0.688744 | | 3 2 | 1 1 | 9 | | 0.688744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049750 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049750 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049750 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2118 % Double Excitation Contribution : 3.7882 % ||T1||/||T2|| : 5.0396 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 | 20 | | 0.690466 | | 3 2 | 2 1 | 10 | | -0.690466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009733 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009733 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010585 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010585 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.008294 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.008294 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018223 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008151 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014293 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015869 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.009613 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.037795 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.009560 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009902 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.037795 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009902 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.024826 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008105 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019752 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.024826 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019752 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.037795 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.024826 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009902 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019752 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018223 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015869 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008151 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.009613 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014293 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.037795 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.024826 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.009560 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008105 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009902 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019752 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.011436 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.013631 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.011436 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.013631 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008183 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016114 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.011436 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.011436 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.013631 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.013631 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008183 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016114 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008183 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008183 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016114 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016114 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012494 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016978 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015179 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.025341 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012494 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014585 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022968 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008296 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.025341 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.018892 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.025821 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017058 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017833 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010255 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017833 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.025341 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.018892 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012494 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008727 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015985 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.018892 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011208 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010963 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.008310 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017833 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.008440 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014404 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011426 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013296 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017833 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012305 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016978 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008727 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015985 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015179 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.025341 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011208 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012494 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017058 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017833 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010963 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.008440 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014404 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011426 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014585 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013296 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010255 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.008310 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008296 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.018892 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017833 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.025821 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022968 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017833 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017833 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.007785 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= 0.653166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609767 16.592615 2 0.612462 16.665950 3 0.653167 17.773575 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.563167860283954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5827 % Double Excitation Contribution : 4.4173 % ||T1||/||T2|| : 4.6517 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 | 19 | | 0.689462 | | 3 2 | 1 1 | 9 | | 0.689462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061187 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052343 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052343 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7792 % Double Excitation Contribution : 4.2208 % ||T1||/||T2|| : 4.7636 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 | 19 | | -0.688744 | | 3 2 | 1 1 | 9 | | 0.688744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049750 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049750 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049750 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2118 % Double Excitation Contribution : 3.7882 % ||T1||/||T2|| : 5.0396 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 | 20 | | 0.690466 | | 3 2 | 2 1 | 10 | | -0.690466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009733 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009733 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010585 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010585 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.008294 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.008294 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018223 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008151 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014293 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015869 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.009613 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.037795 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.009560 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009902 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.037795 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009902 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.024826 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008105 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019752 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.024826 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019752 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.037795 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.024826 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009902 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019752 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018223 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015869 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008151 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.009613 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014293 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.037795 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.024826 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.009560 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008105 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009902 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019752 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.011436 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.013631 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.011436 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.013631 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008183 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016114 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.011436 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.011436 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.013631 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.013631 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008183 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016114 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008183 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008183 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016114 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016114 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012494 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016978 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015179 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.025341 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012494 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014585 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022968 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008296 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.025341 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.018892 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.025821 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017058 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017833 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010255 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017833 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.025341 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.018892 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012494 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008727 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015985 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.018892 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011208 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010963 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.008310 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017833 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.008440 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014404 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011426 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013296 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017833 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012305 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016978 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008727 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015985 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015179 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.025341 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011208 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012494 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017058 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017833 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010963 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.008440 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014404 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011426 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014585 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013296 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010255 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.008310 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008296 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.018892 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017833 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.025821 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022968 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017833 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017833 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.007785 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= 0.612462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609816 16.593945 2 0.612503 16.667046 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.603832059946228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5912 % Double Excitation Contribution : 4.4088 % ||T1||/||T2|| : 4.6564 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 | 19 | | 0.689494 | | 3 2 | 1 1 | 9 | | 0.689494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061129 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052265 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052265 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7867 % Double Excitation Contribution : 4.2133 % ||T1||/||T2|| : 4.7681 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 | 19 | | -0.688772 | | 3 2 | 1 1 | 9 | | 0.688772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049685 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049685 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049685 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041053 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609819 16.594007 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.606516181982215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5912 % Double Excitation Contribution : 4.4088 % ||T1||/||T2|| : 4.6564 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 | 19 | | 0.689494 | | 3 2 | 1 1 | 9 | | 0.689494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061129 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052265 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052265 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041994 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.625088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5926978224 16.1281281649 2 0.6139351040 16.7060239959 3 0.6248634570 17.0033996075 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.623636915123711 @@ 4 2 -459.602399633456287 @@ 4 3 -459.591471280481983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9750 % Double Excitation Contribution (+/-): 0.1763 % / 0.8487 % ||T1||/||T2|| : 9.8264 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 | 19 | | 0.698122 | | 3 2 | 1 1 | 9 | | 0.698122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023280 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7052 % Double Excitation Contribution (+/-): 0.1966 % / 1.0983 % ||T1||/||T2|| : 8.7310 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 | 19 | | -0.700337 | | 3 2 | 1 1 | 9 | | 0.700337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029286 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2009 % Double Excitation Contribution (+/-): 0.1261 % / 0.6729 % ||T1||/||T2|| : 11.1421 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 | 20 | | 0.696595 | | 3 2 | 2 1 | 10 | | 0.696595 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019029 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017878 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= 0.624863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592698 16.128129 2 0.613935 16.706024 3 0.624864 17.003402 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.591471193868585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9750 % Double Excitation Contribution (+/-): 0.1763 % / 0.8487 % ||T1||/||T2|| : 9.8264 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 | 19 | | 0.698122 | | 3 2 | 1 1 | 9 | | 0.698122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023280 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7052 % Double Excitation Contribution (+/-): 0.1966 % / 1.0983 % ||T1||/||T2|| : 8.7310 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 | 19 | | -0.700337 | | 3 2 | 1 1 | 9 | | 0.700337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029286 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2009 % Double Excitation Contribution (+/-): 0.1261 % / 0.6729 % ||T1||/||T2|| : 11.1421 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 | 20 | | 0.696595 | | 3 2 | 2 1 | 10 | | 0.696595 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019029 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017878 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= 0.613935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592699 16.128153 2 0.613935 16.706031 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.602399358081982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9750 % Double Excitation Contribution (+/-): 0.1763 % / 0.8487 % ||T1||/||T2|| : 9.8264 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 | 19 | | 0.698122 | | 3 2 | 1 1 | 9 | | 0.698122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023280 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7052 % Double Excitation Contribution (+/-): 0.1966 % / 1.0983 % ||T1||/||T2|| : 8.7310 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 | 19 | | -0.700337 | | 3 2 | 1 1 | 9 | | 0.700337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029286 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022758 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592727 16.128919 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.623607857068464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9764 % Double Excitation Contribution (+/-): 0.1761 % / 0.8475 % ||T1||/||T2|| : 9.8333 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 | 19 | | 0.698127 | | 3 2 | 1 1 | 9 | | 0.698127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023254 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020235 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9863391803 Total MP2 energy: -460.1892769091 Total CC2 energy: -460.1897415972 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5624605 | 15.30533 | 123445.812 | 96.48 | | ^1A1 | 2 | 0.6168412 | 16.78510 | 135381.003 | 97.97 | | ^1A1 | 3 | 0.6568852 | 17.87476 | 144169.638 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5323400 | 14.48571 | 116835.124 | 99.15 | | ^3A1 | 2 | 0.5710604 | 15.53934 | 125333.263 | 99.47 | | ^3A1 | 3 | 0.5861571 | 15.95015 | 128646.621 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3820755 | 10.39680 | 83855.877 | 97.17 | | ^1B1 | 2 | 0.4838234 | 13.16550 | 106186.957 | 97.70 | | ^1B1 | 3 | 0.5842106 | 15.89718 | 128219.399 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3677358 | 10.00660 | 80708.670 | 99.16 | | ^3B1 | 2 | 0.4432642 | 12.06183 | 97285.240 | 99.43 | | ^3B1 | 3 | 0.5686487 | 15.47372 | 124803.952 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3820755 | 10.39680 | 83855.877 | 97.17 | | ^1B2 | 2 | 0.4838234 | 13.16550 | 106186.957 | 97.70 | | ^1B2 | 3 | 0.5842106 | 15.89718 | 128219.399 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3677358 | 10.00660 | 80708.670 | 99.16 | | ^3B2 | 2 | 0.4432642 | 12.06183 | 97285.240 | 99.43 | | ^3B2 | 3 | 0.5686487 | 15.47372 | 124803.952 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6168414 | 16.78511 | 135381.032 | 97.55 | | ^1A2 | 2 | 0.6197218 | 16.86349 | 136013.219 | 97.68 | | ^1A2 | 3 | 0.6612735 | 17.99417 | 145132.751 | 97.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5974285 | 16.25686 | 131120.394 | 99.37 | | ^3A2 | 2 | 0.6214933 | 16.91169 | 136402.003 | 99.27 | | ^3A2 | 3 | 0.6292346 | 17.12235 | 138101.036 | 99.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6272810884 2 ^1A1 -459.5729003560 3 ^1A1 -459.5328563883 1 ^3A1 -459.6574015995 2 ^3A1 -459.6186812261 3 ^3A1 -459.6035844596 1 ^1B1 -459.8076661043 2 ^1B1 -459.7059182189 3 ^1B1 -459.6055310256 1 ^3B1 -459.8220058375 2 ^3B1 -459.7464774260 3 ^3B1 -459.6210929465 1 ^1B2 -459.8076661043 2 ^1B2 -459.7059182189 3 ^1B2 -459.6055310256 1 ^3B2 -459.8220058375 2 ^3B2 -459.7464774260 3 ^3B2 -459.6210929465 1 ^1A2 -459.5729002251 2 ^1A2 -459.5700197665 3 ^1A2 -459.5284681220 1 ^3A2 -459.5923131177 2 ^3A2 -459.5682483370 3 ^3A2 -459.5605069744 Total SCF energy: -459.9863391803 Total RSTAR energy: -460.1897415972 Total CCSD energy: -460.2089841538 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5565970 | 15.14578 | 122158.925 | 94.89 | | ^1A1 | 2 | 0.6117084 | 16.64543 | 134254.470 | 96.81 | | ^1A1 | 3 | 0.6485688 | 17.64845 | 142344.391 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5274561 | 14.35281 | 115763.233 | 98.79 | | ^3A1 | 2 | 0.5690683 | 15.48514 | 124896.056 | 99.29 | | ^3A1 | 3 | 0.5821574 | 15.84131 | 127768.789 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3801732 | 10.34504 | 83438.381 | 96.31 | | ^1B1 | 2 | 0.4794018 | 13.04519 | 105216.526 | 96.51 | | ^1B1 | 3 | 0.5788429 | 15.75112 | 127041.333 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3660031 | 9.95945 | 80328.391 | 98.96 | | ^3B1 | 2 | 0.4403857 | 11.98350 | 96653.479 | 99.20 | | ^3B1 | 3 | 0.5645412 | 15.36195 | 123902.466 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3801732 | 10.34504 | 83438.381 | 96.31 | | ^1B2 | 2 | 0.4794018 | 13.04519 | 105216.526 | 96.51 | | ^1B2 | 3 | 0.5788429 | 15.75112 | 127041.333 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3660031 | 9.95945 | 80328.391 | 98.96 | | ^3B2 | 2 | 0.4403857 | 11.98350 | 96653.479 | 99.20 | | ^3B2 | 3 | 0.5645412 | 15.36195 | 123902.466 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6117084 | 16.64543 | 134254.477 | 96.15 | | ^1A2 | 2 | 0.6142750 | 16.71527 | 134817.777 | 96.33 | | ^1A2 | 3 | 0.6538762 | 17.79288 | 143509.227 | 96.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5941975 | 16.16894 | 130411.267 | 99.11 | | ^3A2 | 2 | 0.6154240 | 16.74654 | 135069.954 | 98.89 | | ^3A2 | 3 | 0.6250881 | 17.00951 | 137190.971 | 99.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6523871327 2 ^1A1 -459.5972757723 3 ^1A1 -459.5604153833 1 ^3A1 -459.6815280513 2 ^3A1 -459.6399158457 3 ^3A1 -459.6268267118 1 ^1B1 -459.8288109146 2 ^1B1 -459.7295823839 3 ^1B1 -459.6301412423 1 ^3B1 -459.8429810697 2 ^3B1 -459.7685984954 3 ^3B1 -459.6444429766 1 ^1B2 -459.8288109146 2 ^1B2 -459.7295823839 3 ^1B2 -459.6301412423 1 ^3B2 -459.8429810697 2 ^3B2 -459.7685984954 3 ^3B2 -459.6444429766 1 ^1A2 -459.5972757418 2 ^1A2 -459.5947091574 3 ^1A2 -459.5551079999 1 ^3A2 -459.6147866970 2 ^3A2 -459.5935601569 3 ^3A2 -459.5838960910 Total SCF energy: -459.9863391803 Total RSTAR energy: -460.2089841538 Total CC3 energy: -460.2163347375 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5541445 | 15.07904 | 121620.649 | 93.77 | | ^1A1 | 2 | 0.6098189 | 16.59402 | 133839.776 | 96.34 | | ^1A1 | 3 | 0.6468876 | 17.60271 | 141975.410 | 94.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5260557 | 14.31470 | 115455.881 | 98.54 | | ^3A1 | 2 | 0.5682242 | 15.46217 | 124710.788 | 99.19 | | ^3A1 | 3 | 0.5814530 | 15.82214 | 127614.188 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3782657 | 10.29313 | 83019.718 | 95.70 | | ^1B1 | 2 | 0.4779575 | 13.00588 | 104899.541 | 96.13 | | ^1B1 | 3 | 0.5766427 | 15.69125 | 126558.447 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3645778 | 9.92067 | 80015.581 | 98.78 | | ^3B1 | 2 | 0.4396399 | 11.96321 | 96489.800 | 99.11 | | ^3B1 | 3 | 0.5628832 | 15.31683 | 123538.582 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3782657 | 10.29313 | 83019.718 | 95.70 | | ^1B2 | 2 | 0.4779575 | 13.00588 | 104899.541 | 96.13 | | ^1B2 | 3 | 0.5766427 | 15.69125 | 126558.447 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3645778 | 9.92067 | 80015.581 | 98.78 | | ^3B2 | 2 | 0.4396399 | 11.96321 | 96489.800 | 99.11 | | ^3B2 | 3 | 0.5628832 | 15.31683 | 123538.582 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6098186 | 16.59401 | 133839.701 | 95.59 | | ^1A2 | 2 | 0.6125027 | 16.66705 | 134428.798 | 95.79 | | ^1A2 | 3 | 0.6531669 | 17.77357 | 143353.558 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5927269 | 16.12892 | 130088.512 | 98.98 | | ^3A2 | 2 | 0.6139354 | 16.70603 | 134743.240 | 98.71 | | ^3A2 | 3 | 0.6248635 | 17.00340 | 137141.695 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6621902818 2 ^1A1 -459.6065158434 3 ^1A1 -459.5694471666 1 ^3A1 -459.6902790305 2 ^3A1 -459.6481105706 3 ^3A1 -459.6348817096 1 ^1B1 -459.8380690640 2 ^1B1 -459.7383772570 3 ^1B1 -459.6396920203 1 ^3B1 -459.8517569225 2 ^3B1 -459.7766948553 3 ^3B1 -459.6534515371 1 ^1B2 -459.8380690640 2 ^1B2 -459.7383772570 3 ^1B2 -459.6396920203 1 ^3B2 -459.8517569225 2 ^3B2 -459.7766948553 3 ^3B2 -459.6534515371 1 ^1A2 -459.6065161820 2 ^1A2 -459.6038320599 3 ^1A2 -459.5631678603 1 ^3A2 -459.6236078571 2 ^3A2 -459.6023993581 3 ^3A2 -459.5914711939 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 846.870 234.750 Date and time (Linux) : Thu Jan 16 08:34:55 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 7 seconds Total wall time used in DALTON: 3 minutes 55 seconds Date and time (Linux) : Thu Jan 16 08:34:55 2020 Host name : nazare094.cluster