************************************************************************ *************** 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 08:25:29 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.04201993 Isotope 1 1 : 0.00000000 0.00000000 -1.45798007 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4579800698 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.617206 0.000000 1.000000 0.000000 IC 0.617206 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 818817.20 MHz ( 27.312802 cm-1) @ Nuclear repulsion energy : 11.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.74364126 -1.89014742 -6.30485312 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884945 -10.710979 -8.075972 -2.624037 -0.657279 -0.249995 -0.222224 -0.038557 -0.012161 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 08:25:29 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.412020142 1.99D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 2.000137 @ MULPOP H 0.17; Cl -0.17; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.653611486 3.65D-01 -2.42D-01 5 2 2 0 Virial theorem: -V/T = 1.994938 @ MULPOP H -0.36; Cl 0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.665735467 9.79D-02 -1.21D-02 5 2 2 0 Virial theorem: -V/T = 1.995809 @ MULPOP H -0.35; Cl 0.35; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.666783512 1.71D-02 -1.05D-03 5 2 2 0 Virial theorem: -V/T = 1.995656 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 5 -459.666824504 1.75D-03 -4.10D-05 5 2 2 0 Virial theorem: -V/T = 1.995641 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 6 -459.666824864 2.66D-04 -3.60D-07 5 2 2 0 Virial theorem: -V/T = 1.995647 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 7 -459.666824870 4.67D-05 -6.22D-09 5 2 2 0 Virial theorem: -V/T = 1.995646 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 8 -459.666824870 1.12D-05 -2.48D-10 5 2 2 0 Virial theorem: -V/T = 1.995646 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 9 -459.666824870 7.29D-07 -1.80D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.666824870402 7.29D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.81782983 -10.57580700 -8.05328551 -1.26604406 -0.69823077 0.21356328 0.49009596 0.76963635 0.96922175 1.11885697 1.78658642 3.34643814 4.59322473 2 B1 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021 3 B2 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021 4 A2 0.96922175 E(LUMO) : 0.21356328 au (symmetry 1) - E(HOMO) : -0.48776044 au (symmetry 2) ------------------------------------------ gap : 0.70132372 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.666824870402 @ Nuclear repulsion: 11.333333333333 @ Electronic energy: -471.000158203736 @ Final gradient norm: 0.000000728861 Date and time (Linux) : Thu Jan 16 08:25:29 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 0.0002 0.0078 0.0171 -0.8330 -0.7524 -0.1244 -1.2208 2 H :s -0.0000 -0.0011 -0.0093 0.3873 0.3419 2.6534 -0.0786 3 H :pz 0.0001 0.0026 0.0045 -0.1050 -0.0595 -0.0022 0.1466 4 Cl :s -1.0000 -0.0002 -0.0006 0.0143 0.0068 0.0351 -0.0327 5 Cl :s -0.0002 1.0004 -0.0169 0.1045 0.0513 0.2062 -0.2108 6 Cl :s -0.0008 0.0099 -0.0009 -0.6959 0.5085 0.0285 -0.2433 7 Cl :s -0.0003 -0.0024 0.0010 0.1212 0.2031 -2.1430 1.3175 8 Cl :pz 0.0001 -0.0128 -0.9981 -0.0677 -0.0485 -0.0092 0.0733 9 Cl :pz 0.0001 0.0007 0.0039 0.1262 0.7116 0.1323 0.4376 10 Cl :pz 0.0000 0.0018 0.0005 -0.0924 -0.1330 0.7636 -1.6135 11 Cl :dxx 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044 12 Cl :dyy 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044 13 Cl :dzz 0.0002 -0.0031 -0.0009 -0.0051 -0.0276 0.0302 -0.2095 Orbital 8 9 10 11 12 13 1 H :s -0.1337 0.0000 -0.2453 1.4522 -0.1423 9.5758 2 H :s -0.2870 -0.0000 -2.4070 -0.4588 -1.2441 -4.9090 3 H :pz 0.0866 0.0000 -0.2794 -1.0665 -0.2163 2.6833 4 Cl :s -0.1208 -0.0000 -0.2003 0.1409 -0.0325 -0.4311 5 Cl :s -0.7755 -0.0000 -1.3165 0.9372 0.4434 -2.8667 6 Cl :s -1.7429 -0.0000 -3.0513 1.7312 3.3886 -5.5294 7 Cl :s 2.8404 0.0000 6.3161 -2.3501 2.0623 2.8729 8 Cl :pz -0.1093 0.0000 0.0404 -0.1550 -0.0208 1.2976 9 Cl :pz -1.2447 0.0000 0.6941 -0.1301 0.0489 5.6745 10 Cl :pz 1.1341 -0.0000 -1.8676 0.8307 -0.6473 -2.5049 11 Cl :dxx -0.0276 -0.5000 -0.3212 0.2617 -1.1691 0.2273 12 Cl :dyy -0.0276 0.5000 -0.3212 0.2617 -1.1691 0.2273 13 Cl :dzz -0.3881 -0.0000 0.0300 -0.5000 -1.1005 -1.2589 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0004 -0.0375 0.1611 -0.2259 1.5561 2 Cl :px -1.0000 0.0035 0.1663 0.0730 -0.1949 3 Cl :px 0.0013 -0.9722 1.6371 0.6106 -1.0587 4 Cl :px 0.0003 -0.0101 -1.9803 -0.5253 0.3521 5 Cl :dxz 0.0006 0.0220 -0.1288 0.8237 1.0984 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0004 -0.0375 0.1611 -0.2259 1.5561 2 Cl :py -1.0000 0.0035 0.1663 0.0730 -0.1949 3 Cl :py 0.0013 -0.9722 1.6371 0.6106 -1.0587 4 Cl :py 0.0003 -0.0101 -1.9803 -0.5253 0.3521 5 Cl :dyz 0.0006 0.0220 -0.1288 0.8237 1.0984 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:25:29 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 -104.8178 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5758 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0533 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0327 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0327 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -459.8103010958067784 Iter. 1: Coupled cluster CC2 energy : -459.8102989295662724 Iter. 2: Coupled cluster CC2 energy : -459.8105829542837455 Iter. 3: Coupled cluster CC2 energy : -459.8105992841345255 Iter. 4: Coupled cluster CC2 energy : -459.8105974669123839 Iter. 5: Coupled cluster CC2 energy : -459.8105975110685790 Iter. 6: Coupled cluster CC2 energy : -459.8105975112715669 CC2 energy converged to within 0.10D-07 is -459.810597511272 Final 2-norm of the CC vector function: 1.90005696D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.6668248704 Total MP2 energy: -459.8103010958 Total CC2 energy: -459.8105975113 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6119489460 16.6519778854 2 0.8214577808 22.3530032844 3 0.8490923596 23.1049784269 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.198648565310975 @@ 1 2 -458.989139730515205 @@ 1 3 -458.961505151668746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1055 % Double Excitation Contribution : 2.8945 % ||T1||/||T2|| : 5.7921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068309 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.035910 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046793 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.049368 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.035910 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046793 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.049368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8860 % Double Excitation Contribution : 2.1140 % ||T1||/||T2|| : 6.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.901598 | | 2 2 | 1 1 | 17 | | 0.214851 | | 3 3 | 1 1 | 20 | | 0.214849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.050410 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.035157 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.035157 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.030231 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.030231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7604 % Double Excitation Contribution : 1.2396 % ||T1||/||T2|| : 8.9260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.700103 | | 3 3 | 1 1 | 20 | | -0.700108 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.025397 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.025398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022267 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5943165758 16.1721766851 2 0.7260601045 19.7571004618 3 0.7703955052 20.9635280865 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.216280935520047 @@ 1 2 -459.084537406818299 @@ 1 3 -459.040202006041227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1605 % Double Excitation Contribution (+/-): 0.2126 % / 0.6269 % ||T1||/||T2|| : 10.8683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.978474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.028217 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.019903 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022810 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.023575 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.019903 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022810 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.023575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6024 % Double Excitation Contribution (+/-): 0.0875 % / 0.3100 % ||T1||/||T2|| : 15.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884362 | | 2 2 | 1 1 | 17 | | -0.263869 | | 3 3 | 1 1 | 20 | | -0.263860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.013243 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.013249 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015850 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.199602 Printed all double excitations greater than 0.012611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7055 % Double Excitation Contribution (+/-): 0.0874 % / 0.2072 % ||T1||/||T2|| : 18.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.359267 | | 1 1 | 3 2 | 11 | | 0.214251 | | 2 2 | 1 1 | 17 | | 0.634350 | | 3 3 | 1 1 | 20 | | 0.634348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002272 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.003886 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.006491 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.003878 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | -0.002356 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (-) 80 | -0.002311 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.002213 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002269 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.004027 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.005338 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.002432 | | 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.002573 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003099 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004544 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.002429 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005394 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005032 | | 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002534 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.002853 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003966 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.002507 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002391 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005460 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.003974 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.003200 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.005492 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004534 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.007463 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002799 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003894 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.004320 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.003611 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004003 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003210 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005651 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004620 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.002927 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004544 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.002429 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005394 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005032 | | 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002535 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.002853 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003966 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.002507 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002391 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005460 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.003974 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.003200 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.005492 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004534 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.007463 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002799 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003894 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.004320 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.003611 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004003 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003210 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005651 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004620 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.002927 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.002751 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008827 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002862 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002862 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005884 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.002751 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.002642 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003234 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006970 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.003460 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.006551 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.006332 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.002928 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010026 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003848 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003508 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.004512 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.007063 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.002732 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.003453 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.004879 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003849 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.002968 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003966 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010026 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004003 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.007063 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003210 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.002968 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.002359 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.002625 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.003521 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003422 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.002625 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.003521 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009236 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003422 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.002642 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003234 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006970 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.003460 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.006551 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003966 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010026 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004003 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.007063 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003210 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.002968 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.006332 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.002928 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010026 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003848 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003509 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.004512 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.007064 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.002732 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.003452 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.004879 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003849 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.002968 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.002625 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.003521 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003423 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.002355 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.002625 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.003521 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.002171 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223079057 11.4915826780 2 0.6293408606 17.1252359579 3 0.8682420848 23.6260689579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.388289605530133 @@ 2 2 -459.181256650630871 @@ 2 3 -458.942355426430879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9877 % Double Excitation Contribution : 2.0123 % ||T1||/||T2|| : 6.9781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.987219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.046174 | | 2 1 1 1 | 3 3 1 2 | 3 11 | 153 | -0.028597 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.029005 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.031896 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.037999 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.056873 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.032526 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.029005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5585 % Double Excitation Contribution : 1.4415 % ||T1||/||T2|| : 8.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.977959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.040792 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.028675 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.028445 | | 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | 0.024932 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.028445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0096 % Double Excitation Contribution : 1.9904 % ||T1||/||T2|| : 7.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.977653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039933 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028474 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.028878 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.035790 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079301362 11.1003436657 2 0.5759596053 15.6726581083 3 0.8378509735 22.7990847512 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.402667375116152 @@ 2 2 -459.234637906005730 @@ 2 3 -458.972746537750652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.1761 % / 0.4521 % ||T1||/||T2|| : 12.5781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.989719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019544 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022746 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017930 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.018621 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6698 % Double Excitation Contribution (+/-): 0.0698 % / 0.2604 % ||T1||/||T2|| : 17.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.013785 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013681 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.011880 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4886 % Double Excitation Contribution (+/-): 0.1224 % / 0.3890 % ||T1||/||T2|| : 13.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.969619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.020506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014302 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4223079057 11.4915826780 2 0.6293408606 17.1252359579 3 0.8682420848 23.6260689579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.388289605530133 @@ 3 2 -459.181256650630871 @@ 3 3 -458.942355426430879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9877 % Double Excitation Contribution : 2.0123 % ||T1||/||T2|| : 6.9781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.987219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.031896 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046174 | | 4 1 2 1 | 1 4 1 2 | 7 12 | 172 | -0.028597 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.029005 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.037999 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.056873 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.032526 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.029005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5585 % Double Excitation Contribution : 1.4415 % ||T1||/||T2|| : 8.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.977959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.028675 | | 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | 0.024932 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.028445 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.040792 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.028445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0096 % Double Excitation Contribution : 1.9904 % ||T1||/||T2|| : 7.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.977653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028474 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.039933 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.028878 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.035790 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079301362 11.1003436657 2 0.5759596053 15.6726581083 3 0.8378509735 22.7990847512 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.402667375116152 @@ 3 2 -459.234637906005730 @@ 3 3 -458.972746537750652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.1761 % / 0.4521 % ||T1||/||T2|| : 12.5781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.989719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022746 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.018621 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025751 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.017930 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6698 % Double Excitation Contribution (+/-): 0.0698 % / 0.2604 % ||T1||/||T2|| : 17.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.013785 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.011880 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013681 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4886 % Double Excitation Contribution (+/-): 0.1224 % / 0.3890 % ||T1||/||T2|| : 13.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.969619 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.020506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014302 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8484485786 23.0874602554 2 0.8490919431 23.1049670933 3 0.9369856755 25.4966772148 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.962148932646414 @@ 4 2 -458.961505568172299 @@ 4 3 -458.873611835787528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution : 1.3763 % ||T1||/||T2|| : 8.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.697686 | | 3 2 | 1 1 | 3 | | -0.697673 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.025337 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.025338 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.025338 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6071 % Double Excitation Contribution : 1.3929 % ||T1||/||T2|| : 8.4139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699480 | | 3 2 | 1 1 | 3 | | 0.699642 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025383 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6730 % Double Excitation Contribution : 1.3270 % ||T1||/||T2|| : 8.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698136 | | 3 2 | 2 1 | 4 | | -0.698121 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.026459 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.026460 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.026458 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.026459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8112805835 22.0760676600 2 0.8508948931 23.1540278596 3 0.8952659298 24.3614251855 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.999316927761015 @@ 4 2 -458.959702618129938 @@ 4 3 -458.915331581484736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6404 % Double Excitation Contribution (+/-): 0.0874 % / 0.2722 % ||T1||/||T2|| : 16.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700446 | | 3 2 | 1 1 | 3 | | 0.700441 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.012026 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.012026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.011994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5890 % Double Excitation Contribution (+/-): 0.0860 % / 0.3251 % ||T1||/||T2|| : 15.5654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701410 | | 3 2 | 1 1 | 3 | | -0.701408 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010248 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003830 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008615 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003830 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003564 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003358 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005397 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003564 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.007318 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005397 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008615 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007318 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.003639 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005885 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007668 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.003455 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007227 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.004993 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005466 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.007227 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004399 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.006528 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.002725 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.006528 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003910 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003220 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004736 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003220 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005467 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.007227 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.006529 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003221 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003639 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005884 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007668 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004399 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.003455 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003910 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007227 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006529 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003221 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004993 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004736 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002725 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.005658 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.004272 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010809 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008120 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.005094 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005783 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.005658 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003899 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005052 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004642 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.009186 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008117 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.005783 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005657 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005658 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.006756 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.002592 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004508 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004899 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003898 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004185 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003898 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003899 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009186 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004642 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005052 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.006907 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.006756 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.003413 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004185 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004642 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.002839 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004642 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.002592 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007279 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.005412 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.002972 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.003973 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003745 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005466 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007279 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005336 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005263 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005412 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007279 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003288 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010626 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002914 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004948 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005637 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.002975 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003561 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003533 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002972 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.005412 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003960 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003745 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005467 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007279 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.005336 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005263 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.005412 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003008 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003776 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005306 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006579 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003288 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003960 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003776 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003973 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010626 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005306 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003008 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004948 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002914 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005637 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002975 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006579 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003561 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.002565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7243 % Double Excitation Contribution (+/-): 0.0576 % / 0.2181 % ||T1||/||T2|| : 19.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696889 | | 3 2 | 2 1 | 4 | | 0.696878 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012452 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010501 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.8105975112715669 Iter. 1: Coupled cluster CCSD energy : -459.8229684904496821 Iter. 2: Coupled cluster CCSD energy : -459.8252571941088718 Iter. 3: Coupled cluster CCSD energy : -459.8253473969004972 Iter. 4: Coupled cluster CCSD energy : -459.8253395107240067 Iter. 5: Coupled cluster CCSD energy : -459.8253386696269445 Iter. 6: Coupled cluster CCSD energy : -459.8253392946981535 Iter. 7: Coupled cluster CCSD energy : -459.8253392524052856 Iter. 8: Coupled cluster CCSD energy : -459.8253392516384110 CCSD energy converged to within 0.10D-07 is -459.825339251638 Final 2-norm of the CC vector function: 4.58334752D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8105975113 Total CCSD energy: -459.8253392516 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6026231071 16.3982088999 2 0.8111141371 22.0715384239 3 0.8441849124 22.9714399943 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.222716144582705 @@ 1 2 -459.014225114496355 @@ 1 3 -458.981154339285979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2954 % Double Excitation Contribution : 4.7046 % ||T1||/||T2|| : 4.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.085204 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.050150 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064359 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.050150 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195239 Printed all double excitations greater than 0.043380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8277 % Double Excitation Contribution : 4.1723 % ||T1||/||T2|| : 4.7924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.893190 | | 2 2 | 1 1 | 17 | | 0.211345 | | 3 3 | 1 1 | 20 | | 0.211345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.073594 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.041114 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.041226 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.041114 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.041226 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046016 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.044541 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.044541 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046016 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.044541 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.044541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5592 % Double Excitation Contribution : 2.4408 % ||T1||/||T2|| : 6.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.696503 | | 3 3 | 1 1 | 20 | | -0.696503 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.032501 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.032501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031246 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5862685684 15.9531792662 2 0.7208135936 19.6143356379 3 0.7679525027 20.8970506067 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.239070683194200 @@ 1 2 -459.104525658086516 @@ 1 3 -459.057386748911256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7338 % Double Excitation Contribution (+/-): 0.2198 % / 1.0464 % ||T1||/||T2|| : 8.8304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.978454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035547 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.025626 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031362 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.025626 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2848 % Double Excitation Contribution (+/-): 0.1026 % / 0.6125 % ||T1||/||T2|| : 11.7824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.900077 | | 2 2 | 1 1 | 17 | | -0.236147 | | 3 3 | 1 1 | 20 | | -0.236145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.017788 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019432 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020450 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017985 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020450 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5318 % Double Excitation Contribution (+/-): 0.1101 % / 0.3581 % ||T1||/||T2|| : 14.5801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.320676 | | 1 1 | 3 2 | 11 | | 0.200074 | | 2 2 | 1 1 | 17 | | 0.646311 | | 3 3 | 1 1 | 20 | | 0.646313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005137 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008203 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005047 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002797 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002883 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003835 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.007966 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003217 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.002944 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005724 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003267 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.004916 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005019 | | 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002839 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003577 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.004076 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003112 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005755 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005811 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007198 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006018 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.009804 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002780 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004944 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005830 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005392 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003918 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003786 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006230 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004705 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005724 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003267 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.004916 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005019 | | 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002839 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003577 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.004076 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003112 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005755 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005811 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007198 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006018 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.009804 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002780 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004944 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005830 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005392 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003918 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003786 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006230 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004705 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003787 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012181 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004009 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004009 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006720 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003787 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003210 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008157 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005227 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008723 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003269 | | 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.002829 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008711 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004636 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012658 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005462 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005133 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.006965 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003782 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009625 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004499 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005192 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.007699 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.004998 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003369 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.004076 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012658 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003918 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009625 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003786 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003369 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003161 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003031 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005323 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003961 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003031 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005323 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011157 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003961 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003210 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008157 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005227 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008723 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003269 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.004076 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012658 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003918 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009625 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003786 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003369 | | 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.002829 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008711 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004636 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012658 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005462 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005133 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.006965 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003782 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009625 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004499 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005192 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.007699 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.004998 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003369 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003031 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005323 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003961 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003161 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003031 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005323 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003961 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.002737 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4191892087 11.4067186151 2 0.6257862289 17.0285095086 3 0.8588981949 23.3718087785 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.406150042919876 @@ 2 2 -459.199553022714156 @@ 2 3 -458.966441056743236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1324 % Double Excitation Contribution : 2.8676 % ||T1||/||T2|| : 5.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.050802 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.034547 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041722 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.038647 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.069918 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037800 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.034547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5269 % Double Excitation Contribution : 2.4731 % ||T1||/||T2|| : 6.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.056369 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041116 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033738 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.034477 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1357 % Double Excitation Contribution : 3.8643 % ||T1||/||T2|| : 4.9878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.968846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057373 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.043370 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.051471 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196098 Printed all double excitations greater than 0.039316 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4053669023 11.0305945248 2 0.5738423063 15.6150434725 3 0.8302950943 22.5934788177 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.419972349325917 @@ 2 2 -459.251496945344741 @@ 2 3 -458.995044157371581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1814 % Double Excitation Contribution (+/-): 0.1760 % / 0.6426 % ||T1||/||T2|| : 11.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.988816 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019361 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.025898 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019490 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4844 % Double Excitation Contribution (+/-): 0.0723 % / 0.4434 % ||T1||/||T2|| : 13.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018611 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017518 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014922 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0686 % Double Excitation Contribution (+/-): 0.1392 % / 0.7922 % ||T1||/||T2|| : 10.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.969470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.031891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019301 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4191892087 11.4067186151 2 0.6257862289 17.0285095086 3 0.8588981949 23.3718087785 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.406150042919876 @@ 3 2 -459.199553022714156 @@ 3 3 -458.966441056743236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1324 % Double Excitation Contribution : 2.8676 % ||T1||/||T2|| : 5.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041722 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050802 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.034547 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.038647 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.069918 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037800 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.034547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5269 % Double Excitation Contribution : 2.4731 % ||T1||/||T2|| : 6.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.034477 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.041116 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033738 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.056369 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1357 % Double Excitation Contribution : 3.8643 % ||T1||/||T2|| : 4.9878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.968846 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.057373 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.043370 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.051471 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196098 Printed all double excitations greater than 0.039316 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4053669023 11.0305945248 2 0.5738423063 15.6150434725 3 0.8302950943 22.5934788177 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.419972349325917 @@ 3 2 -459.251496945344741 @@ 3 3 -458.995044157371581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1814 % Double Excitation Contribution (+/-): 0.1760 % / 0.6426 % ||T1||/||T2|| : 11.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.988816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.025898 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019490 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031109 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4844 % Double Excitation Contribution (+/-): 0.0723 % / 0.4434 % ||T1||/||T2|| : 13.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018611 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014922 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017518 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0686 % Double Excitation Contribution (+/-): 0.1392 % / 0.7922 % ||T1||/||T2|| : 10.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.969470 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.031891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019301 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8424591834 22.9244805200 2 0.8441848212 22.9714375138 3 0.9314278415 25.3454408597 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.982880068262887 @@ 4 2 -458.981154430443041 @@ 4 3 -458.893911410108103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2543 % Double Excitation Contribution : 2.7457 % ||T1||/||T2|| : 5.9515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693770 | | 3 2 | 1 1 | 3 | | -0.693773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.006956 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021128 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.006956 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010957 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010957 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.021776 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007973 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021128 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.021776 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007973 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015044 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015774 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031168 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031168 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011059 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020884 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020884 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009574 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011095 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031168 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020884 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015044 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015774 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011058 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009574 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031168 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020884 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011095 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030591 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014465 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030590 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.017776 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007990 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025706 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014465 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030590 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030590 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.017776 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007547 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.017776 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007989 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007990 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.017776 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007990 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025706 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007547 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025706 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025706 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022258 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018437 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007468 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | 0.006708 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022258 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012567 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018437 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022258 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.021955 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007449 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006979 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006783 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014283 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018437 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022258 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009465 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012567 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018437 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011932 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.021955 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.007729 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014283 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009465 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.021955 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007468 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.021955 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011932 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006979 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.007729 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007449 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006783 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014283 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014283 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | -0.006708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.006628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2454 % Double Excitation Contribution : 2.7546 % ||T1||/||T2|| : 5.9416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695386 | | 3 2 | 1 1 | 3 | | 0.695379 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.023624 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009781 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019866 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.009781 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010554 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010554 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.019716 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007553 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019866 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.019716 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007553 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.006795 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.013067 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014741 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.029924 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.017104 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010416 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019812 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.016581 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.009710 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.009920 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.008158 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.017104 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.016581 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.008158 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006795 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.013067 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014742 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.010416 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009710 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.029925 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.019812 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.009920 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029792 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.013783 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.032447 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.025400 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.012048 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018213 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024785 | | 1 1 3 2 | 8 1 1 1 | 15 7 | 105 | 0.026959 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.032446 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.025400 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012048 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029792 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.020304 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018213 | | 1 1 3 2 | 2 4 1 1 | 9 10 | 144 | -0.013524 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.008740 | | 1 1 3 2 | 4 4 1 1 | 11 10 | 146 | -0.013405 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.008740 | | 1 1 3 2 | 3 5 1 1 | 10 11 | 160 | 0.026563 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.009609 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.020304 | | 1 1 3 2 | 2 6 1 1 | 9 12 | 174 | -0.013405 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.009609 | | 1 1 3 2 | 4 6 1 1 | 11 12 | 176 | 0.008057 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024785 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008398 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021717 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013404 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.017604 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007502 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.031401 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007039 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | 0.006757 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015339 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021717 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008727 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013403 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017604 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010869 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.019790 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007753 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.018724 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007502 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.008727 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.019790 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008399 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.031401 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.010869 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.007753 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007039 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.006757 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.018724 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.006639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4632 % Double Excitation Contribution : 2.5368 % ||T1||/||T2|| : 6.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694997 | | 3 2 | 2 1 | 4 | | -0.694998 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033184 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033184 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033184 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8077454243 21.9798710845 2 0.8436624222 22.9572223147 3 0.8918957282 24.2697173352 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.017593827336952 @@ 4 2 -458.981676829410787 @@ 4 3 -458.933443523440189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3880 % Double Excitation Contribution (+/-): 0.0940 % / 0.5180 % ||T1||/||T2|| : 12.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700068 | | 3 2 | 1 1 | 3 | | 0.700068 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003281 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009962 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003281 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005341 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004674 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005341 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010106 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003849 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004674 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009962 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010106 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003849 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004599 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003503 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007231 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009757 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005441 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007708 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006586 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005303 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015203 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003341 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006243 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003907 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007484 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004468 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004475 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010411 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004663 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003954 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005294 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005303 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015203 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003341 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004475 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010411 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004599 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003503 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007231 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009757 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006243 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005441 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003907 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004663 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007708 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007484 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003954 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006586 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005294 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004468 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006789 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007435 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003341 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011624 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015148 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004088 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004760 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005119 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007435 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003341 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015148 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006789 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009091 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003981 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003516 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004088 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009091 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008752 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003516 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012693 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004760 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003981 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009541 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012693 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005119 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004554 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003902 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004415 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011323 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005865 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007064 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009259 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003372 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003259 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011676 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004369 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004827 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006224 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003537 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003888 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004527 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003902 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004415 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011323 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004456 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005865 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007064 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009259 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003842 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003509 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005614 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005493 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003424 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007018 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003372 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003259 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004527 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004456 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005614 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004554 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011676 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005493 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003842 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003509 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004827 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003424 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004369 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006224 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003537 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007018 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003888 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.003129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1509 % Double Excitation Contribution (+/-): 0.1260 % / 0.7231 % ||T1||/||T2|| : 10.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701093 | | 3 2 | 1 1 | 3 | | -0.701093 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.018491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.0655 % / 0.4449 % ||T1||/||T2|| : 13.9615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.697212 | | 3 2 | 2 1 | 4 | | 0.697212 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017135 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014288 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.8253392516384110 Iter. 1: Coupled cluster CC3 energy : -459.8271957836657862 Iter. 2: Coupled cluster CC3 energy : -459.8273227562529542 Iter. 3: Coupled cluster CC3 energy : -459.8273381978075918 Iter. 4: Coupled cluster CC3 energy : -459.8273384044977092 Iter. 5: Coupled cluster CC3 energy : -459.8273384912788515 Iter. 6: Coupled cluster CC3 energy : -459.8273384759210103 Iter. 7: Coupled cluster CC3 energy : -459.8273384686124814 CC3 energy converged to within 0.10D-07 is -459.827338468612 Final 2-norm of the CC vector function: 1.57075597D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8253392516 Total CC3 energy: -459.8273384686 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.844185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6014076609 16.3651349268 2 0.8097678404 22.0349038247 3 0.8420119913 22.9123118049 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.225930807742316 @@ 1 2 -459.017570628259080 @@ 1 3 -458.985326477305307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6986 % Double Excitation Contribution : 5.3014 % ||T1||/||T2|| : 4.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090440 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054654 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068552 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054654 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5054 % Double Excitation Contribution : 4.4946 % ||T1||/||T2|| : 4.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.890370 | | 2 2 | 1 1 | 17 | | 0.214314 | | 3 3 | 1 1 | 20 | | 0.214314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076763 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042418 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042777 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042418 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042777 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047684 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046130 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046130 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047684 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046130 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2471 % Double Excitation Contribution : 2.7529 % ||T1||/||T2|| : 5.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695285 | | 3 3 | 1 1 | 20 | | -0.695285 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.041974 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.041974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 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= 0.842012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601408 16.365143 2 0.809769 22.034933 3 0.842014 22.912360 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.985324688783123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6986 % Double Excitation Contribution : 5.3014 % ||T1||/||T2|| : 4.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090440 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054654 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068552 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054654 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5054 % Double Excitation Contribution : 4.4946 % ||T1||/||T2|| : 4.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.890370 | | 2 2 | 1 1 | 17 | | 0.214314 | | 3 3 | 1 1 | 20 | | 0.214314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076763 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042418 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042777 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042418 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042777 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047684 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046130 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046130 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047684 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046130 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2471 % Double Excitation Contribution : 2.7529 % ||T1||/||T2|| : 5.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695285 | | 3 3 | 1 1 | 20 | | -0.695285 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.041974 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.041974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 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= 0.809769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601428 16.365688 2 0.809790 22.035494 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.017548958010991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7052 % Double Excitation Contribution : 5.2948 % ||T1||/||T2|| : 4.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090381 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054598 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068512 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054598 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194633 Printed all double excitations greater than 0.046021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5086 % Double Excitation Contribution : 4.4914 % ||T1||/||T2|| : 4.6114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.890391 | | 2 2 | 1 1 | 17 | | 0.214305 | | 3 3 | 1 1 | 20 | | 0.214305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076737 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042404 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042757 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042404 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042757 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047666 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046113 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046113 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047666 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046113 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042386 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601530 16.368476 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601530 16.368475 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.225808049126101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7480 % Double Excitation Contribution : 5.2520 % ||T1||/||T2|| : 4.2474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.970045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.090060 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054262 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.068236 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054262 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.068236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194677 Printed all double excitations greater than 0.045834 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.767953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5853194235 15.9273517184 2 0.7197649433 19.5858004141 3 0.7665491218 20.8588626696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.242019045111988 @@ 1 2 -459.107573525270936 @@ 1 3 -459.060789346794252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5819 % Double Excitation Contribution (+/-): 0.2456 % / 1.1725 % ||T1||/||T2|| : 8.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037793 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027736 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033357 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027736 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2417 % Double Excitation Contribution (+/-): 0.1074 % / 0.6509 % ||T1||/||T2|| : 11.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897262 | | 2 2 | 1 1 | 17 | | -0.241652 | | 3 3 | 1 1 | 20 | | -0.241651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.018325 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020089 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020959 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018599 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020959 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5043 % Double Excitation Contribution (+/-): 0.1147 % / 0.3810 % ||T1||/||T2|| : 14.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.324183 | | 2 2 | 1 1 | 17 | | 0.645580 | | 3 3 | 1 1 | 20 | | 0.645582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005342 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008490 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005248 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002878 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002951 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.004153 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.008279 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003253 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003014 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005904 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003407 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005099 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005198 | | 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002888 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003654 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003989 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003145 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002916 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006007 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006084 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007418 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006325 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.010346 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002833 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005031 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006079 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005594 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003862 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003854 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006388 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004734 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005904 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003407 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005099 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005198 | | 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002888 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003654 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003989 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003145 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002916 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006007 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006084 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007418 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006325 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.010346 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002833 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005031 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006079 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005594 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003862 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003854 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006388 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004734 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003764 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012416 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004056 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004056 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006969 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003764 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003282 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008317 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005377 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008940 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003260 | | 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.002990 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008932 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004732 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012856 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005620 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005347 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007394 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003858 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009801 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004485 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005686 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008009 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005221 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003404 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003989 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012856 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003862 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009801 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003854 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003404 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003404 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003389 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005584 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004175 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003389 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005584 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011314 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004175 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003282 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008317 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005377 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008940 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003260 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003989 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012856 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003862 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009801 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003854 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003404 | | 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.002990 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008932 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004732 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012856 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005620 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005347 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007394 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003858 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009801 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004485 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005686 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008009 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005221 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003404 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003389 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005584 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004175 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003404 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003389 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005584 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004175 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.002816 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= 0.766549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585319 15.927329 2 0.719765 19.585809 3 0.766550 20.858878 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.060788772436695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5819 % Double Excitation Contribution (+/-): 0.2456 % / 1.1725 % ||T1||/||T2|| : 8.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037793 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027736 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033357 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027736 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2417 % Double Excitation Contribution (+/-): 0.1074 % / 0.6509 % ||T1||/||T2|| : 11.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897264 | | 2 2 | 1 1 | 17 | | -0.241649 | | 3 3 | 1 1 | 20 | | -0.241648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.018325 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020089 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020959 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018599 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020959 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5043 % Double Excitation Contribution (+/-): 0.1147 % / 0.3810 % ||T1||/||T2|| : 14.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.324180 | | 2 2 | 1 1 | 17 | | 0.645581 | | 3 3 | 1 1 | 20 | | 0.645583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005342 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008490 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005248 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002878 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002951 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.004153 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.008279 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003253 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003014 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005904 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003407 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005099 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.005198 | | 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002888 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003654 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003989 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003145 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002916 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006007 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006084 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007417 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006325 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.010346 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002833 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005031 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006079 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005594 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003862 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003854 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006388 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004734 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005904 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003407 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005099 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.005198 | | 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002888 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003654 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003989 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003145 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002916 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006007 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006084 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007418 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006325 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.010346 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002833 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005031 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006079 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005594 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003862 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003854 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006388 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004734 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003764 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012416 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004056 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004056 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006969 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003764 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003282 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008317 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005377 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008940 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003260 | | 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.002990 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008932 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004732 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012856 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005620 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005347 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007394 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003858 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009801 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004485 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005686 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008009 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005221 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003404 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003989 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012856 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003862 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009801 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003854 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003404 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003404 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003389 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005584 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004175 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003389 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005584 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011314 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004175 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003282 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008317 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005377 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008940 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003260 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003989 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012856 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003862 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009801 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003854 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003404 | | 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.002990 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008932 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004732 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012856 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005620 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005347 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007394 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003858 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009801 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004485 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005686 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008009 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005221 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003404 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003389 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005584 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004175 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003404 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003389 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005584 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004175 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.002816 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= 0.719765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585337 15.927832 2 0.719778 19.586146 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.107560807002244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5842 % Double Excitation Contribution (+/-): 0.2451 % / 1.1707 % ||T1||/||T2|| : 8.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037762 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027702 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033331 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027702 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2418 % Double Excitation Contribution (+/-): 0.1074 % / 0.6508 % ||T1||/||T2|| : 11.4407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897262 | | 2 2 | 1 1 | 17 | | -0.241650 | | 3 3 | 1 1 | 20 | | -0.241650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.018325 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020088 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020958 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018599 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020958 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017415 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585392 15.929335 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.241946170604876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5912 % Double Excitation Contribution (+/-): 0.2439 % / 1.1648 % ||T1||/||T2|| : 8.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037667 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.027598 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033244 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.027598 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023738 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.858898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4179770762 11.3737348116 2 0.6236510832 16.9704092392 3 0.8575797189 23.3359312207 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.409361392405742 @@ 2 2 -459.203687385364162 @@ 2 3 -458.969758749746404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution : 3.1494 % ||T1||/||T2|| : 5.5455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054673 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044483 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041418 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073793 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3896 % Double Excitation Contribution : 2.6104 % ||T1||/||T2|| : 6.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.058728 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042078 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034189 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035557 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8045 % Double Excitation Contribution : 4.1955 % ||T1||/||T2|| : 4.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.966846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.060233 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.045084 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053066 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040966 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= 0.857580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417978 11.373747 2 0.623652 16.970440 3 0.857580 23.335947 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 -458.969758159323078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution : 3.1494 % ||T1||/||T2|| : 5.5455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054673 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044483 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041418 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073793 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3896 % Double Excitation Contribution : 2.6104 % ||T1||/||T2|| : 6.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.058728 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042078 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034189 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035557 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8045 % Double Excitation Contribution : 4.1955 % ||T1||/||T2|| : 4.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.966846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.060233 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.045084 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053066 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040966 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= 0.623652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418096 11.376978 2 0.623850 16.975818 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= 0.623850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418096 11.376976 2 0.623850 16.975814 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 -459.203488758044557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8733 % Double Excitation Contribution : 3.1267 % ||T1||/||T2|| : 5.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054337 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044265 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041210 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073464 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3995 % Double Excitation Contribution : 2.6005 % ||T1||/||T2|| : 6.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.058572 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042009 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034157 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035456 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032252 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418192 11.379571 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.409146910194693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8903 % Double Excitation Contribution : 3.1097 % ||T1||/||T2|| : 5.5819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054087 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044097 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041066 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.073214 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035269 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.830295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4042975835 11.0014968790 2 0.5721694787 15.5695235173 3 0.8292800774 22.5658588030 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.423040885142370 @@ 2 2 -459.255168989943968 @@ 2 3 -458.998058391240136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0995 % Double Excitation Contribution (+/-): 0.1943 % / 0.7061 % ||T1||/||T2|| : 10.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.988392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020984 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027828 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020863 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.0749 % / 0.4661 % ||T1||/||T2|| : 13.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019241 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017749 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015147 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1500 % / 0.8687 % ||T1||/||T2|| : 9.8572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.968719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020186 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= 0.829280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404297 11.001494 2 0.572170 15.569540 3 0.829280 22.565860 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 -458.998058362911877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0995 % Double Excitation Contribution (+/-): 0.1943 % / 0.7061 % ||T1||/||T2|| : 10.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.988392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020984 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027828 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020863 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.0749 % / 0.4661 % ||T1||/||T2|| : 13.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019241 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017749 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015147 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1500 % / 0.8687 % ||T1||/||T2|| : 9.8572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.968719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020186 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= 0.572170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404416 11.004712 2 0.572359 15.574668 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= 0.572359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404416 11.004713 2 0.572358 15.574666 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 -459.254980020315884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1066 % Double Excitation Contribution (+/-): 0.1928 % / 0.7006 % ||T1||/||T2|| : 10.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.988427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020822 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027651 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020754 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4610 % Double Excitation Contribution (+/-): 0.0746 % / 0.4644 % ||T1||/||T2|| : 13.5845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019198 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017730 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015127 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014683 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404487 11.006654 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.422851374431900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.1919 % / 0.6977 % ||T1||/||T2|| : 10.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.988450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020743 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027562 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020695 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018863 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.858898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4179770762 11.3737348116 2 0.6236510832 16.9704092392 3 0.8575797189 23.3359312207 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.409361392405742 @@ 3 2 -459.203687385364162 @@ 3 3 -458.969758749746404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution : 3.1494 % ||T1||/||T2|| : 5.5455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044483 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054673 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041418 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073793 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3896 % Double Excitation Contribution : 2.6104 % ||T1||/||T2|| : 6.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035557 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042078 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034189 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.058728 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8045 % Double Excitation Contribution : 4.1955 % ||T1||/||T2|| : 4.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.966846 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.060233 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.045084 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053066 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040966 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= 0.857580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417978 11.373747 2 0.623652 16.970440 3 0.857580 23.335947 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 -458.969758159323078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution : 3.1494 % ||T1||/||T2|| : 5.5455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044483 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054673 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041418 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073793 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3896 % Double Excitation Contribution : 2.6104 % ||T1||/||T2|| : 6.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035557 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042078 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034189 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.058728 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8045 % Double Excitation Contribution : 4.1955 % ||T1||/||T2|| : 4.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.966846 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.060233 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.045084 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053066 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040966 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= 0.623652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418096 11.376978 2 0.623850 16.975818 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= 0.623850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418096 11.376976 2 0.623850 16.975814 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 -459.203488758044557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8733 % Double Excitation Contribution : 3.1267 % ||T1||/||T2|| : 5.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044265 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054337 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041210 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073464 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3995 % Double Excitation Contribution : 2.6005 % ||T1||/||T2|| : 6.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035456 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042009 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034157 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.058572 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032252 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418192 11.379571 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.409146910194693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8903 % Double Excitation Contribution : 3.1097 % ||T1||/||T2|| : 5.5819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044097 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054087 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041066 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.073214 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035269 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.830295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4042975835 11.0014968790 2 0.5721694787 15.5695235173 3 0.8292800774 22.5658588030 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.423040885142370 @@ 3 2 -459.255168989943968 @@ 3 3 -458.998058391240136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0995 % Double Excitation Contribution (+/-): 0.1943 % / 0.7061 % ||T1||/||T2|| : 10.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.988392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027828 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020863 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032872 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.0749 % / 0.4661 % ||T1||/||T2|| : 13.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019241 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015147 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017749 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1500 % / 0.8687 % ||T1||/||T2|| : 9.8572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.968719 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020186 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= 0.829280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404297 11.001494 2 0.572170 15.569540 3 0.829280 22.565860 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 -458.998058362911877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0995 % Double Excitation Contribution (+/-): 0.1943 % / 0.7061 % ||T1||/||T2|| : 10.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.988392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027828 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020863 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032872 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.0749 % / 0.4661 % ||T1||/||T2|| : 13.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019241 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015147 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017749 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9813 % Double Excitation Contribution (+/-): 0.1500 % / 0.8687 % ||T1||/||T2|| : 9.8572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.968719 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020186 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= 0.572170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404416 11.004712 2 0.572359 15.574668 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= 0.572359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404416 11.004713 2 0.572358 15.574666 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 -459.254980020315884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1066 % Double Excitation Contribution (+/-): 0.1928 % / 0.7006 % ||T1||/||T2|| : 10.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.988427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027651 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020754 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032714 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4610 % Double Excitation Contribution (+/-): 0.0746 % / 0.4644 % ||T1||/||T2|| : 13.5845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019198 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015127 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017730 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014683 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404487 11.006654 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.422851374431900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.1919 % / 0.6977 % ||T1||/||T2|| : 10.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.988450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027562 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020695 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032631 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018863 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.931428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8404056802 22.8686018550 2 0.8419310693 22.9101098043 3 0.9294881765 25.2926598887 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.986932788456045 @@ 4 2 -458.985407399340602 @@ 4 3 -458.897850292137150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0959 % Double Excitation Contribution : 2.9041 % ||T1||/||T2|| : 5.7822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693021 | | 3 2 | 1 1 | 3 | | -0.693021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007192 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021456 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007192 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011405 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011405 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022293 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007909 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021456 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022293 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007909 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015375 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016194 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031637 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031637 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011509 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021229 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021229 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009800 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011231 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031637 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021229 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015375 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016194 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011509 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009800 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031637 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021229 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011231 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031185 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018271 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031185 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018833 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007900 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026068 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018271 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031185 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031185 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018833 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008050 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018833 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007900 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007900 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018833 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007900 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026068 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008050 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026068 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026068 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022880 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019063 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007876 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022880 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012984 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019063 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022880 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022543 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007844 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007354 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007090 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014781 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019063 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022880 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009725 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012984 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019063 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012226 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022543 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008026 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014781 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009725 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022543 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007876 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022543 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012226 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007354 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008026 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007844 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007090 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014781 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.006817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9055 % Double Excitation Contribution : 3.0945 % ||T1||/||T2|| : 5.5960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694061 | | 3 2 | 1 1 | 3 | | 0.694061 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.042263 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.042263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution : 2.6388 % ||T1||/||T2|| : 6.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694322 | | 3 2 | 2 1 | 4 | | -0.694323 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033722 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033722 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033722 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032489 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= 0.929488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840407 22.868641 2 0.841933 22.910157 3 0.929490 25.292701 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.897848767656399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0959 % Double Excitation Contribution : 2.9041 % ||T1||/||T2|| : 5.7822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693021 | | 3 2 | 1 1 | 3 | | -0.693021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007192 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021456 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007192 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011405 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011405 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022293 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007909 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021456 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022293 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007909 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015375 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016194 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031637 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031637 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011509 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021229 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021229 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009800 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011231 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031637 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021229 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015375 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016194 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011509 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009800 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031637 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021229 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011231 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031185 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018271 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031185 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018833 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007900 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026068 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018271 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031185 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031185 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018833 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008050 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018833 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007900 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007900 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018833 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007900 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026068 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008050 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026068 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026068 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022880 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019063 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007876 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022880 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012984 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019063 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022880 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022543 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007844 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007354 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007090 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014781 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019063 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022880 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009725 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012984 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019063 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012226 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022543 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008026 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014781 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009725 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022543 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007876 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022543 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012226 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007354 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008026 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007844 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007090 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014781 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.006817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9055 % Double Excitation Contribution : 3.0945 % ||T1||/||T2|| : 5.5960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694061 | | 3 2 | 1 1 | 3 | | 0.694061 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.042263 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.042263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution : 2.6388 % ||T1||/||T2|| : 6.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694322 | | 3 2 | 2 1 | 4 | | -0.694323 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033722 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033722 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033722 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032489 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= 0.841933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840474 22.870470 2 0.842014 22.912379 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.985324007606096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1004 % Double Excitation Contribution : 2.8996 % ||T1||/||T2|| : 5.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693038 | | 3 2 | 1 1 | 3 | | -0.693038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007188 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021444 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007188 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011388 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011388 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022279 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007908 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021444 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022279 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007908 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015368 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016182 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031619 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031619 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011497 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021216 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021216 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009793 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011225 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031619 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021216 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015368 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016182 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011497 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009793 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031619 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021216 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011225 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031156 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018205 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031156 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018814 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007898 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026059 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018205 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031156 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031156 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018814 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008042 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018814 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007898 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007898 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018814 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007898 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026059 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008042 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026059 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026059 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022859 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019050 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007866 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022859 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012974 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019050 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022859 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022528 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007835 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007339 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007086 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014771 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019050 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022859 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009709 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012974 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019050 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012218 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022528 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008020 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014771 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009709 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022528 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007866 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022528 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012218 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007339 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008020 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007835 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007086 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014771 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.006811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9189 % Double Excitation Contribution : 3.0811 % ||T1||/||T2|| : 5.6085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694106 | | 3 2 | 1 1 | 3 | | 0.694106 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.041897 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.041897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035106 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840475 22.870497 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.986863130589029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1004 % Double Excitation Contribution : 2.8996 % ||T1||/||T2|| : 5.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693038 | | 3 2 | 1 1 | 3 | | -0.693038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007188 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.021444 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007188 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.011388 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.011388 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022279 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007908 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.021444 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022279 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007908 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.015368 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016182 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031619 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031619 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011497 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021216 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021216 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.009793 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.011225 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031619 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021216 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.015368 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016182 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011497 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.009793 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031619 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021216 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.011225 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.031156 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018205 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.031156 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018814 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.007898 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026059 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018205 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.031156 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.031156 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018814 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008042 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018814 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007898 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.007898 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018814 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.007898 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026059 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008042 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026059 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026059 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022859 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019050 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007866 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022859 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012974 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019050 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022859 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022528 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007835 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007339 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007086 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014771 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019050 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022859 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009709 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012974 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019050 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012218 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022528 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008020 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014771 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009709 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022528 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007866 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022528 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012218 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007339 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008020 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007835 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007086 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014771 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.006811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.891896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8056638549 21.9232286998 2 0.8416378649 22.9021313062 3 0.8901320298 24.2217246597 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.021674613711468 @@ 4 2 -458.985700603758801 @@ 4 3 -458.937206438841940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3456 % Double Excitation Contribution (+/-): 0.0967 % / 0.5578 % ||T1||/||T2|| : 12.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699800 | | 3 2 | 1 1 | 3 | | 0.699800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003376 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010167 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003376 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005540 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004685 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005540 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010376 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003821 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004685 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010167 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010376 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003821 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004760 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003604 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007780 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010103 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005597 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007844 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006753 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005209 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015433 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003410 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006572 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003968 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007673 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004450 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004394 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010567 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004861 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004007 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005521 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005209 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015433 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003410 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004394 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010567 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004760 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003604 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007780 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010103 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006572 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005597 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003968 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007844 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007673 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004007 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006753 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005521 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004450 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006953 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009457 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003921 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011712 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016131 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004121 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004758 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005202 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009457 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003921 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016131 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006953 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009570 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004369 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003631 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004121 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009570 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008951 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003631 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013038 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004758 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004369 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009738 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013038 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005202 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004768 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003950 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004404 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011577 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006007 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007297 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009511 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003380 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003382 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012068 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004531 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004945 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003246 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006546 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003659 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004046 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004535 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003950 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004404 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011577 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004527 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006007 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007297 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009511 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003930 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003510 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005668 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005613 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007208 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003380 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003382 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004535 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004527 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005668 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004768 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012068 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005613 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003930 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003510 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004945 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003246 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004531 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006546 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003659 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007208 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004046 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0196 % Double Excitation Contribution (+/-): 0.1539 % / 0.8266 % ||T1||/||T2|| : 10.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700465 | | 3 2 | 1 1 | 3 | | -0.700465 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023659 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.023990 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.023990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4692 % Double Excitation Contribution (+/-): 0.0684 % / 0.4624 % ||T1||/||T2|| : 13.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696933 | | 3 2 | 2 1 | 4 | | 0.696933 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017350 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014572 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= 0.890132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805665 21.923256 2 0.841639 22.902156 3 0.890133 24.221754 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.937205365474085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3456 % Double Excitation Contribution (+/-): 0.0967 % / 0.5578 % ||T1||/||T2|| : 12.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699800 | | 3 2 | 1 1 | 3 | | 0.699800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003376 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010167 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003376 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005540 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004685 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005540 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010376 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003821 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004685 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010167 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010376 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003821 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004760 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003604 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007780 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010103 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005597 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007844 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006753 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005209 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015433 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003410 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006572 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003968 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007673 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004450 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004394 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010567 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004861 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004007 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005521 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005209 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015433 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003410 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004394 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010567 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004760 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003604 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007780 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010103 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006572 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005597 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003968 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007844 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007673 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004007 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006753 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005521 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004450 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006953 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009457 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003921 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011712 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016131 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004121 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004758 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005202 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009457 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003921 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016131 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006953 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009570 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004369 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003631 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004121 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009570 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008951 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003631 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013038 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004758 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004369 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009738 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013038 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005202 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004768 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003950 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004404 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011577 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006007 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007297 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009511 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003380 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003383 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012068 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004531 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004945 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003246 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006546 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003659 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004046 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004535 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003950 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004404 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011577 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004527 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006007 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007297 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009511 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003930 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003510 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005668 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005613 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007208 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003380 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003383 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004535 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004527 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005668 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004768 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012068 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005613 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003930 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003510 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004945 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003246 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004531 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006546 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003659 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007208 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004046 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0196 % Double Excitation Contribution (+/-): 0.1539 % / 0.8266 % ||T1||/||T2|| : 10.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700465 | | 3 2 | 1 1 | 3 | | -0.700465 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023659 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.023990 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.023990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4692 % Double Excitation Contribution (+/-): 0.0684 % / 0.4624 % ||T1||/||T2|| : 13.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696933 | | 3 2 | 2 1 | 4 | | 0.696933 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017350 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014572 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= 0.841639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805692 21.923999 2 0.841687 22.903457 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.985651876163502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3456 % Double Excitation Contribution (+/-): 0.0967 % / 0.5578 % ||T1||/||T2|| : 12.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699800 | | 3 2 | 1 1 | 3 | | 0.699800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003376 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010167 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003376 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005540 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004685 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005540 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010376 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003821 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004685 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010167 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010376 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003821 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004760 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003604 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007780 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010103 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005597 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007844 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006753 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005209 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015433 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003410 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006572 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003968 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007673 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004450 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004394 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010567 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004861 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004007 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005521 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005209 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015433 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003410 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004394 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010567 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004760 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003604 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007780 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010103 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006572 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005597 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003968 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007844 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007673 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004007 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006753 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005521 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004450 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006953 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009457 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003921 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011712 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016131 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004121 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004758 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005202 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009457 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003921 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016131 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006953 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009570 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004369 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003631 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004121 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009570 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008951 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003631 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013038 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004758 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004369 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009738 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013038 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005202 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004768 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003950 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004404 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011577 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006007 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007297 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009511 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003380 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003383 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012068 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004531 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004945 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003246 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006546 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003659 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004046 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003356 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004535 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003950 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004404 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011577 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004527 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006007 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007297 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009511 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003930 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003510 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005668 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005613 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007208 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003380 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003383 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004535 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004527 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005668 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004768 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012068 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005613 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003930 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003510 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004945 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003246 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004531 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006546 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003659 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007208 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004046 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0231 % Double Excitation Contribution (+/-): 0.1531 % / 0.8238 % ||T1||/||T2|| : 10.0682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700473 | | 3 2 | 1 1 | 3 | | -0.700473 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023524 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.023823 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.023823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019767 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.805692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805733 21.925112 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.021605417491003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3467 % Double Excitation Contribution (+/-): 0.0965 % / 0.5568 % ||T1||/||T2|| : 12.3313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699805 | | 3 2 | 1 1 | 3 | | 0.699805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003375 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010159 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003375 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005533 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004684 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005533 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010367 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003820 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004684 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010159 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010367 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003820 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004754 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003603 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007767 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010090 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005593 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007837 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006750 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005211 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015425 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003409 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006564 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003966 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007665 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004451 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004390 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010561 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004856 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.004006 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005515 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005211 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015425 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003409 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004390 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010561 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004754 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003603 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007767 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010090 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006564 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005593 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003966 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004856 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007837 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007665 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.004006 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006750 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005515 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004451 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006951 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009430 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003912 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011708 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016104 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004118 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004756 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005200 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009430 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003912 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016104 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006951 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009561 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004364 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003627 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004118 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009561 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008944 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003627 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.013032 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004756 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004364 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009731 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.013032 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005200 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004764 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003947 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004403 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011569 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006003 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007293 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009507 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003374 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003378 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012061 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004529 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004943 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003242 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006538 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003658 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.004043 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003357 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004533 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003947 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004403 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011569 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.004520 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006002 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007293 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009507 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003927 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003511 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005664 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005609 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003427 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007204 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003374 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003378 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004533 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004520 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005664 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004764 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012061 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005609 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003927 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003511 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004943 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003242 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003427 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004529 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006538 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003658 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007204 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004043 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003233 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.6668248704 Total MP2 energy: -459.8103010958 Total CC2 energy: -459.8105975113 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6119489 | 16.65198 | 134307.268 | 97.11 | | ^1A1 | 2 | 0.8214578 | 22.35300 | 180289.142 | 97.89 | | ^1A1 | 3 | 0.8490924 | 23.10498 | 186354.231 | 98.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5943166 | 16.17218 | 130437.410 | 99.16 | | ^3A1 | 2 | 0.7260601 | 19.75710 | 159351.772 | 99.60 | | ^3A1 | 3 | 0.7703955 | 20.96353 | 169082.268 | 99.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4223079 | 11.49158 | 92685.871 | 97.99 | | ^1B1 | 2 | 0.6293409 | 17.12524 | 138124.352 | 98.56 | | ^1B1 | 3 | 0.8682421 | 23.62607 | 190557.110 | 98.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4079301 | 11.10034 | 89530.315 | 99.37 | | ^3B1 | 2 | 0.5759596 | 15.67266 | 126408.521 | 99.67 | | ^3B1 | 3 | 0.8378510 | 22.79908 | 183887.032 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4223079 | 11.49158 | 92685.871 | 97.99 | | ^1B2 | 2 | 0.6293409 | 17.12524 | 138124.352 | 98.56 | | ^1B2 | 3 | 0.8682421 | 23.62607 | 190557.110 | 98.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4079301 | 11.10034 | 89530.315 | 99.37 | | ^3B2 | 2 | 0.5759596 | 15.67266 | 126408.521 | 99.67 | | ^3B2 | 3 | 0.8378510 | 22.79908 | 183887.032 | 99.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8484486 | 23.08746 | 186212.937 | 98.62 | | ^1A2 | 2 | 0.8490919 | 23.10497 | 186354.139 | 98.61 | | ^1A2 | 3 | 0.9369857 | 25.49668 | 205644.584 | 98.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8112806 | 22.07607 | 178055.505 | 99.64 | | ^3A2 | 2 | 0.8508949 | 23.15403 | 186749.841 | 99.59 | | ^3A2 | 3 | 0.8952659 | 24.36143 | 196488.158 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.1986485653 2 ^1A1 -458.9891397305 3 ^1A1 -458.9615051517 1 ^3A1 -459.2162809355 2 ^3A1 -459.0845374068 3 ^3A1 -459.0402020060 1 ^1B1 -459.3882896055 2 ^1B1 -459.1812566506 3 ^1B1 -458.9423554264 1 ^3B1 -459.4026673751 2 ^3B1 -459.2346379060 3 ^3B1 -458.9727465378 1 ^1B2 -459.3882896055 2 ^1B2 -459.1812566506 3 ^1B2 -458.9423554264 1 ^3B2 -459.4026673751 2 ^3B2 -459.2346379060 3 ^3B2 -458.9727465378 1 ^1A2 -458.9621489326 2 ^1A2 -458.9615055682 3 ^1A2 -458.8736118358 1 ^3A2 -458.9993169278 2 ^3A2 -458.9597026181 3 ^3A2 -458.9153315815 Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8105975113 Total CCSD energy: -459.8253392516 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6026231 | 16.39821 | 132260.483 | 95.30 | | ^1A1 | 2 | 0.8111141 | 22.07154 | 178018.975 | 95.83 | | ^1A1 | 3 | 0.8441849 | 22.97144 | 185277.171 | 97.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5862686 | 15.95318 | 128671.077 | 98.73 | | ^3A1 | 2 | 0.7208136 | 19.61434 | 158200.296 | 99.28 | | ^3A1 | 3 | 0.7679525 | 20.89705 | 168546.091 | 99.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4191892 | 11.40672 | 92001.396 | 97.13 | | ^1B1 | 2 | 0.6257862 | 17.02851 | 137344.201 | 97.53 | | ^1B1 | 3 | 0.8588982 | 23.37181 | 188506.363 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4053669 | 11.03059 | 88967.751 | 99.18 | | ^3B1 | 2 | 0.5738423 | 15.61504 | 125943.827 | 99.48 | | ^3B1 | 3 | 0.8302951 | 22.59348 | 182228.708 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4191892 | 11.40672 | 92001.396 | 97.13 | | ^1B2 | 2 | 0.6257862 | 17.02851 | 137344.201 | 97.53 | | ^1B2 | 3 | 0.8588982 | 23.37181 | 188506.363 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4053669 | 11.03059 | 88967.751 | 99.18 | | ^3B2 | 2 | 0.5738423 | 15.61504 | 125943.827 | 99.48 | | ^3B2 | 3 | 0.8302951 | 22.59348 | 182228.708 | 99.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8424592 | 22.92448 | 184898.417 | 97.25 | | ^1A2 | 2 | 0.8441848 | 22.97144 | 185277.151 | 97.25 | | ^1A2 | 3 | 0.9314278 | 25.34544 | 204424.780 | 97.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8077454 | 21.97987 | 177279.628 | 99.39 | | ^3A2 | 2 | 0.8436624 | 22.95722 | 185162.497 | 99.15 | | ^3A2 | 3 | 0.8918957 | 24.26972 | 195748.484 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2227161446 2 ^1A1 -459.0142251145 3 ^1A1 -458.9811543393 1 ^3A1 -459.2390706832 2 ^3A1 -459.1045256581 3 ^3A1 -459.0573867489 1 ^1B1 -459.4061500429 2 ^1B1 -459.1995530227 3 ^1B1 -458.9664410567 1 ^3B1 -459.4199723493 2 ^3B1 -459.2514969453 3 ^3B1 -458.9950441574 1 ^1B2 -459.4061500429 2 ^1B2 -459.1995530227 3 ^1B2 -458.9664410567 1 ^3B2 -459.4199723493 2 ^3B2 -459.2514969453 3 ^3B2 -458.9950441574 1 ^1A2 -458.9828800683 2 ^1A2 -458.9811544304 3 ^1A2 -458.8939114101 1 ^3A2 -459.0175938273 2 ^3A2 -458.9816768294 3 ^3A2 -458.9334435234 Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8253392516 Total CC3 energy: -459.8273384686 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6015304 | 16.36848 | 132020.666 | 94.75 | | ^1A1 | 2 | 0.8097895 | 22.03549 | 177728.253 | 95.51 | | ^1A1 | 3 | 0.8420138 | 22.91236 | 184800.662 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5853923 | 15.92933 | 128478.758 | 98.59 | | ^3A1 | 2 | 0.7197777 | 19.58615 | 157972.935 | 99.24 | | ^3A1 | 3 | 0.7665497 | 20.85888 | 168238.210 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4181916 | 11.37957 | 91782.437 | 96.89 | | ^1B1 | 2 | 0.6238497 | 16.97581 | 136919.184 | 97.40 | | ^1B1 | 3 | 0.8575803 | 23.33595 | 188217.121 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4044871 | 11.00665 | 88774.655 | 99.11 | | ^3B1 | 2 | 0.5723584 | 15.57467 | 125618.158 | 99.46 | | ^3B1 | 3 | 0.8292801 | 22.56586 | 182005.944 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4181916 | 11.37957 | 91782.437 | 96.89 | | ^1B2 | 2 | 0.6238497 | 16.97581 | 136919.184 | 97.40 | | ^1B2 | 3 | 0.8575803 | 23.33595 | 188217.121 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4044871 | 11.00665 | 88774.655 | 99.11 | | ^3B2 | 2 | 0.5723584 | 15.57467 | 125618.158 | 99.46 | | ^3B2 | 3 | 0.8292801 | 22.56586 | 182005.944 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8404753 | 22.87050 | 184463.013 | 97.10 | | ^1A2 | 2 | 0.8420145 | 22.91238 | 184800.812 | 96.92 | | ^1A2 | 3 | 0.9294897 | 25.29270 | 203999.408 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8057331 | 21.92511 | 176837.963 | 99.35 | | ^3A2 | 2 | 0.8416866 | 22.90346 | 184728.853 | 99.02 | | ^3A2 | 3 | 0.8901331 | 24.22175 | 195361.633 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2258080491 2 ^1A1 -459.0175489580 3 ^1A1 -458.9853246888 1 ^3A1 -459.2419461706 2 ^3A1 -459.1075608070 3 ^3A1 -459.0607887724 1 ^1B1 -459.4091469102 2 ^1B1 -459.2034887580 3 ^1B1 -458.9697581593 1 ^3B1 -459.4228513744 2 ^3B1 -459.2549800203 3 ^3B1 -458.9980583629 1 ^1B2 -459.4091469102 2 ^1B2 -459.2034887580 3 ^1B2 -458.9697581593 1 ^3B2 -459.4228513744 2 ^3B2 -459.2549800203 3 ^3B2 -458.9980583629 1 ^1A2 -458.9868631306 2 ^1A2 -458.9853240076 3 ^1A2 -458.8978487677 1 ^3A2 -459.0216054175 2 ^3A2 -458.9856518762 3 ^3A2 -458.9372053655 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 111.967 48.247 Date and time (Linux) : Thu Jan 16 08:26:17 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 52 seconds Total wall time used in DALTON: 48.32 seconds Date and time (Linux) : Thu Jan 16 08:26:17 2020 Host name : nazare094.cluster