************************************************************************ *************** 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) : Wed Oct 9 17:20:42 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- 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" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.40193274 Isotope 1 1 : 0.00000000 0.00000000 2.79806726 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4019327428 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.526943 0.000000 1.000000 0.000000 IC 2.526943 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 199996.17 MHz ( 6.671154 cm-1) @ Nuclear repulsion energy : 0.937500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.59226903 4.04714392 13.49981901 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.01 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: 4 1 1 0 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 -2.481805 -0.578702 -0.170973 -0.072521 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:20:42 2019 Host name : nazare066.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 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 -7.93458627691 5.92D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.967989 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97907990287 1.53D-01 -4.45D-02 2 0 0 0 Virial theorem: -V/T = 1.997987 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98289191949 2.62D-02 -3.81D-03 2 0 0 0 Virial theorem: -V/T = 2.004437 @ MULPOP Li 0.20; H -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98310482908 4.00D-03 -2.13D-04 2 0 0 0 Virial theorem: -V/T = 2.005051 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 5 -7.98311313794 1.13D-03 -8.31D-06 2 0 0 0 Virial theorem: -V/T = 2.004987 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 6 -7.98311407456 2.09D-04 -9.37D-07 2 0 0 0 Virial theorem: -V/T = 2.004968 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 7 -7.98311409994 1.34D-05 -2.54D-08 2 0 0 0 Virial theorem: -V/T = 2.004961 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 8 -7.98311410000 1.57D-06 -6.13D-11 2 0 0 0 Virial theorem: -V/T = 2.004961 @ MULPOP Li 0.16; H -0.16; ----------------------------------------------------------------------------- @ 9 -7.98311410000 2.98D-07 -1.03D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983114099998 2.98D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.45783630 -0.29491573 -0.00014214 0.10118661 0.14922697 0.27518645 0.36446487 0.54979305 0.73080588 0.91605816 1.99993259 2 B1 0.04187077 0.17642043 0.36251360 1.77148804 3 B2 0.04187077 0.17642043 0.36251360 1.77148804 4 A2 0.36446487 E(LUMO) : -0.00014214 au (symmetry 1) - E(HOMO) : -0.29491573 au (symmetry 1) ------------------------------------------ gap : 0.29477359 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983114099998 @ Nuclear repulsion: 0.937500000000 @ Electronic energy: -8.920614099998 @ Final gradient norm: 0.000000298040 Date and time (Linux) : Wed Oct 9 17:20:42 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9996 -0.0245 0.1290 -0.0132 -0.4268 -0.2836 -0.0000 2 Li :s 0.0005 0.2881 0.0621 0.0508 -1.3745 -0.8664 -0.0000 3 Li :s -0.0042 0.1220 -0.8041 0.6526 1.6781 0.4381 -0.0000 4 Li :pz -0.0125 0.2557 0.2120 -0.3543 0.7133 -0.8798 -0.0000 5 Li :pz 0.0025 0.0178 0.4885 1.1307 -0.2560 0.2769 -0.0000 6 Li :dxx -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 -0.5000 7 Li :dyy -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 0.5000 8 Li :dzz -0.0040 0.0260 -0.0234 0.0368 -0.0791 0.2837 -0.0000 9 H :s 0.0050 0.6580 0.1189 -0.1658 0.0286 0.1708 0.0000 10 H :s 0.0084 -0.0535 0.0250 -0.5220 -0.3028 0.5012 -0.0000 11 H :pz -0.0016 -0.0113 0.0003 0.0066 0.0054 0.0137 -0.0000 Orbital 8 9 10 11 1 Li :s -0.7186 0.7480 0.0320 0.6163 2 Li :s -1.8137 3.4606 -0.2540 1.8019 3 Li :s -0.1609 0.4185 0.2558 0.0193 4 Li :pz -2.0330 -0.3311 -0.1505 1.2134 5 Li :pz -0.0685 0.0150 0.2806 -0.0910 6 Li :dxx 0.4473 -1.0025 0.1725 -0.3725 7 Li :dyy 0.4473 -1.0025 0.1725 -0.3725 8 Li :dzz -0.8679 -1.2107 -0.1321 0.1696 9 H :s -0.1311 0.2275 2.4264 0.1188 10 H :s 3.3084 0.2520 -2.5033 -1.7321 11 H :pz -0.0175 -0.0362 -0.0292 1.1651 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0890 -1.2684 0.1588 -0.1747 2 Li :px 0.9400 0.8715 -0.0566 0.0428 3 Li :dxz -0.0538 0.1232 0.9911 -0.2849 4 H :px 0.0070 -0.0104 0.0010 1.0492 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0890 -1.2684 0.1588 -0.1747 2 Li :py 0.9400 0.8715 -0.0566 0.0428 3 Li :dyz -0.0538 0.1232 0.9911 -0.2849 4 H :py 0.0070 -0.0104 0.0010 1.0492 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :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) : Wed Oct 9 17:20:42 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -8.0069418063835087 Iter. 1: Coupled cluster CC2 energy : -8.0069393586901949 Iter. 2: Coupled cluster CC2 energy : -8.0070950478661782 Iter. 3: Coupled cluster CC2 energy : -8.0071132708868653 Iter. 4: Coupled cluster CC2 energy : -8.0071093635187900 Iter. 5: Coupled cluster CC2 energy : -8.0071097421062944 Iter. 6: Coupled cluster CC2 energy : -8.0071097907979549 Iter. 7: Coupled cluster CC2 energy : -8.0071097857434932 CC2 energy converged to within 0.10D-07 is -8.007109785743 Final 2-norm of the CC vector function: 1.62168521D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831141000 Total MP2 energy: -8.0069418064 Total CC2 energy: -8.0071097857 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1326040271 3.6083391297 2 0.2452932239 6.6747681607 3 0.2776486075 7.5552029347 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.874505758627013 @@ 1 2 -7.761816561803919 @@ 1 3 -7.729461178219402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7401 % Double Excitation Contribution : 4.2599 % ||T1||/||T2|| : 4.7408 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 | 10 | | 0.943042 | | 1 1 | 3 2 | 12 | | 0.222206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.105416 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.130384 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078823 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.063897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2535 % Double Excitation Contribution : 2.7465 % ||T1||/||T2|| : 5.9507 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 | 11 | | 0.966054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.053621 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118851 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.043454 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.049069 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.054669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197234 Printed all double excitations greater than 0.033145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4278 % Double Excitation Contribution : 4.5722 % ||T1||/||T2|| : 4.5685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.239575 | | 1 1 | 3 2 | 12 | | 0.934396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.117730 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.124552 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083096 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042765 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1114440070 3.0325456930 2 0.2098231711 5.7095789250 3 0.2779100156 7.5623162097 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895665778722282 @@ 1 2 -7.797286614642325 @@ 1 3 -7.729199770165082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4858 % Double Excitation Contribution (+/-): 0.0012 % / 0.5130 % ||T1||/||T2|| : 13.9092 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 | 10 | | 0.898246 | | 1 1 | 2 2 | 11 | | -0.342322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.042757 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037600 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.032944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3731 % Double Excitation Contribution (+/-): 0.0006 % / 0.6263 % ||T1||/||T2|| : 12.5902 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 | 10 | | 0.321274 | | 1 1 | 2 2 | 11 | | 0.882911 | | 1 1 | 3 2 | 12 | | 0.269595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059871 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.021082 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.020404 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9510 % Double Excitation Contribution (+/-): 0.0012 % / 1.0478 % ||T1||/||T2|| : 9.7122 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 | 10 | | -0.253099 | | 1 1 | 3 2 | 12 | | 0.940552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039560 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.042015 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.059198 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042714 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020484 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697975933 4.6204275499 2 0.2749991840 7.4831084533 3 0.4418521288 12.0234080405 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.837312192419159 @@ 2 2 -7.732110601741740 @@ 2 3 -7.565257656952055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0558 % Double Excitation Contribution : 4.9442 % ||T1||/||T2|| : 4.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.914849 | | 2 1 | 2 2 | 6 | | -0.332265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.107340 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.129110 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088268 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067889 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5819 % Double Excitation Contribution : 4.4181 % ||T1||/||T2|| : 4.6513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.336706 | | 2 1 | 2 2 | 6 | | 0.916073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.065354 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.095301 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.104538 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.099918 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3982 % Double Excitation Contribution : 3.6018 % ||T1||/||T2|| : 5.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.979213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.058066 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048329 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.068605 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.088052 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.087176 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545703264 4.2060725387 2 0.2671523562 7.2695854081 3 0.3973363526 10.8120721516 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.852539459359104 @@ 2 2 -7.739957429508500 @@ 2 3 -7.609773433127042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.0011 % / 0.6433 % ||T1||/||T2|| : 12.4173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.884593 | | 2 1 | 2 2 | 6 | | -0.421471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.034419 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048900 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031391 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.0010 % / 0.8861 % ||T1||/||T2|| : 10.5701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.443023 | | 2 1 | 2 2 | 6 | | 0.874026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027207 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037922 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020870 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036995 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.047559 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.032719 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3254 % Double Excitation Contribution (+/-): 0.0008 % / 0.6739 % ||T1||/||T2|| : 12.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.229456 | | 2 1 | 3 2 | 7 | | -0.965421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021895 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019181 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037979 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042206 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031513 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016427 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697975933 4.6204275499 2 0.2749991840 7.4831084533 3 0.4418521288 12.0234080405 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.837312192419159 @@ 3 2 -7.732110601741742 @@ 3 3 -7.565257656952054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0558 % Double Excitation Contribution : 4.9442 % ||T1||/||T2|| : 4.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.914849 | | 3 1 | 2 2 | 6 | | -0.332265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.107340 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.129110 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088268 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067889 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5819 % Double Excitation Contribution : 4.4181 % ||T1||/||T2|| : 4.6513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.336706 | | 3 1 | 2 2 | 6 | | 0.916073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.065354 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.095301 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.104538 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.099918 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3982 % Double Excitation Contribution : 3.6018 % ||T1||/||T2|| : 5.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.979213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.058066 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048329 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.068605 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.088052 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.087176 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545703264 4.2060725387 2 0.2671523562 7.2695854081 3 0.3973363526 10.8120721516 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.852539459359104 @@ 3 2 -7.739957429508503 @@ 3 3 -7.609773433127041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.0011 % / 0.6433 % ||T1||/||T2|| : 12.4173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.884593 | | 3 1 | 2 2 | 6 | | -0.421471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.034419 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048900 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031391 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.0010 % / 0.8861 % ||T1||/||T2|| : 10.5701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.443023 | | 3 1 | 2 2 | 6 | | 0.874026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027207 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037922 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020870 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036995 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.047559 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.032719 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3254 % Double Excitation Contribution (+/-): 0.0008 % / 0.6739 % ||T1||/||T2|| : 12.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.229456 | | 3 1 | 3 2 | 7 | | -0.965421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021895 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019181 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037979 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042206 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031513 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016427 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4290620658 11.6753727216 2 0.6743791852 18.3507911119 3 0.8081226765 21.9901366403 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.578047719973332 @@ 4 2 -7.332730600534709 @@ 4 3 -7.198987109198240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8163 % Double Excitation Contribution : 5.1837 % ||T1||/||T2|| : 4.2768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.973736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.058988 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.045575 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.045575 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.051147 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.099008 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.110585 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.106509 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2952 % Double Excitation Contribution : 99.7048 % ||T1||/||T2|| : 0.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.054333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010867 Printed all double excitations greater than 0.199705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707103 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707110 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4288687847 11.6701132761 2 0.6735730110 18.3288539945 3 0.8081230705 21.9901473615 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.578241001043026 @@ 4 2 -7.333536774791853 @@ 4 3 -7.198986715200932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2885 % Double Excitation Contribution (+/-): 0.0007 % / 0.7108 % ||T1||/||T2|| : 11.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.039960 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.049887 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.040728 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.001932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999998 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000386 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0071097857434932 Iter. 1: Coupled cluster CCSD energy : -8.0127728391506263 Iter. 2: Coupled cluster CCSD energy : -8.0151677442312526 Iter. 3: Coupled cluster CCSD energy : -8.0153480021176176 Iter. 4: Coupled cluster CCSD energy : -8.0154479586109382 Iter. 5: Coupled cluster CCSD energy : -8.0154369580410183 Iter. 6: Coupled cluster CCSD energy : -8.0154373327929793 Iter. 7: Coupled cluster CCSD energy : -8.0154405267701314 Iter. 8: Coupled cluster CCSD energy : -8.0154412006579427 Iter. 9: Coupled cluster CCSD energy : -8.0154411326571040 Iter. 10: Coupled cluster CCSD energy : -8.0154411102336081 Iter. 11: Coupled cluster CCSD energy : -8.0154411150969782 CCSD energy converged to within 0.10D-07 is -8.015441115097 Final 2-norm of the CC vector function: 5.20282996D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0071097857 Total CCSD energy: -8.0154411151 +--------------------------------------------+ ! 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: 264 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 0.1229234413 3.3449169892 2 0.2358279083 6.4172038205 3 0.2703156437 7.3556628376 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.892517673812251 @@ 1 2 -7.779613206784063 @@ 1 3 -7.745125471436068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0574 % Double Excitation Contribution : 9.9426 % ||T1||/||T2|| : 3.0096 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 | 10 | | 0.910730 | | 1 1 | 3 2 | 12 | | 0.221582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130350 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.191864 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146244 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189797 Printed all double excitations greater than 0.063064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5399 % Double Excitation Contribution : 7.4601 % ||T1||/||T2|| : 3.5220 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 | 11 | | 0.936174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098320 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176090 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106552 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7159 % Double Excitation Contribution : 9.2841 % ||T1||/||T2|| : 3.1259 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 | 10 | | -0.248532 | | 1 1 | 3 2 | 12 | | 0.904517 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136095 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.170947 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142518 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.190490 Printed all double excitations greater than 0.060940 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.1084256432 2.9504118356 2 0.2071107875 5.6357712125 3 0.2699190509 7.3448709997 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907015471887680 @@ 1 2 -7.808330327603553 @@ 1 3 -7.745522064192602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.0017 % / 1.3159 % ||T1||/||T2|| : 8.6541 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 | 10 | | 0.906669 | | 1 1 | 2 2 | 11 | | -0.312025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062929 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060194 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4708 % Double Excitation Contribution (+/-): 0.0007 % / 1.5285 % ||T1||/||T2|| : 8.0246 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 | 10 | | 0.260319 | | 1 1 | 2 2 | 11 | | 0.898860 | | 1 1 | 3 2 | 12 | | 0.266904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085181 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030403 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025386 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042136 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5237 % Double Excitation Contribution (+/-): 0.0016 % / 2.4747 % ||T1||/||T2|| : 6.2755 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 | 10 | | -0.261105 | | 1 1 | 3 2 | 12 | | 0.930438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042438 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062891 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.087814 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072742 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031473 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1600669820 4.3556441458 2 0.2656615206 7.2290177061 3 0.4307541211 11.7214158903 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855374133122309 @@ 2 2 -7.749779594523077 @@ 2 3 -7.584686993958424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5494 % Double Excitation Contribution : 10.4506 % ||T1||/||T2|| : 2.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879237 | | 2 1 | 2 2 | 6 | | -0.344076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132283 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174462 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139737 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129797 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067712 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189261 Printed all double excitations greater than 0.064655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1666 % Double Excitation Contribution : 9.8334 % ||T1||/||T2|| : 3.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.358111 | | 2 1 | 2 2 | 6 | | 0.877299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077080 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132609 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158365 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157174 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3165 % Double Excitation Contribution : 9.6835 % ||T1||/||T2|| : 3.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.945550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123449 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167373 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166445 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190070 Printed all double excitations greater than 0.062236 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1479773043 4.0266672822 2 0.2595437217 7.0625439295 3 0.3905043425 10.6261636987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.867463810778268 @@ 2 2 -7.755897393432981 @@ 2 3 -7.624936772623929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9938 % Double Excitation Contribution (+/-): 0.0015 % / 2.0047 % ||T1||/||T2|| : 6.9890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879189 | | 2 1 | 2 2 | 6 | | -0.421459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.056969 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077577 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060276 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059930 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030753 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6928 % Double Excitation Contribution (+/-): 0.0014 % / 2.3058 % ||T1||/||T2|| : 6.5071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.440567 | | 2 1 | 2 2 | 6 | | 0.869955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031748 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045977 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031284 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034650 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059532 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078321 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063626 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9515 % Double Excitation Contribution (+/-): 0.0009 % / 2.0476 % ||T1||/||T2|| : 6.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.199703 | | 2 1 | 3 2 | 7 | | -0.965982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031016 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029875 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066299 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075813 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059552 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028625 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1600669820 4.3556441458 2 0.2656615206 7.2290177061 3 0.4307541211 11.7214158903 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855374133122309 @@ 3 2 -7.749779594523078 @@ 3 3 -7.584686993958424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5494 % Double Excitation Contribution : 10.4506 % ||T1||/||T2|| : 2.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879237 | | 3 1 | 2 2 | 6 | | -0.344076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132283 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174462 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139737 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129797 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067712 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189261 Printed all double excitations greater than 0.064655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1666 % Double Excitation Contribution : 9.8334 % ||T1||/||T2|| : 3.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.358111 | | 3 1 | 2 2 | 6 | | 0.877299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077080 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132609 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158365 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157174 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3165 % Double Excitation Contribution : 9.6835 % ||T1||/||T2|| : 3.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.945550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123449 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167373 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166445 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190070 Printed all double excitations greater than 0.062236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1479773043 4.0266672822 2 0.2595437217 7.0625439295 3 0.3905043425 10.6261636987 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.867463810778268 @@ 3 2 -7.755897393432982 @@ 3 3 -7.624936772623928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9938 % Double Excitation Contribution (+/-): 0.0015 % / 2.0047 % ||T1||/||T2|| : 6.9890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879189 | | 3 1 | 2 2 | 6 | | -0.421459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.056969 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077577 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060276 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059930 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030753 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6928 % Double Excitation Contribution (+/-): 0.0014 % / 2.3058 % ||T1||/||T2|| : 6.5071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.440567 | | 3 1 | 2 2 | 6 | | 0.869955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031748 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045977 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031284 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034650 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059532 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078321 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063626 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9515 % Double Excitation Contribution (+/-): 0.0009 % / 2.0476 % ||T1||/||T2|| : 6.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.199703 | | 3 1 | 3 2 | 7 | | -0.965982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031016 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029875 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066299 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075813 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059552 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028625 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.4173115086 11.3556237967 2 0.5755758770 15.6622163312 3 0.6686946749 18.1961077167 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.598129606460850 @@ 4 2 -7.439865238090312 @@ 4 3 -7.346746440240214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8717 % Double Excitation Contribution : 11.1283 % ||T1||/||T2|| : 2.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.942717 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.131988 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170256 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151096 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.188544 Printed all double excitations greater than 0.066718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4964 % Double Excitation Contribution : 99.5036 % ||T1||/||T2|| : 0.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.070458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631341 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411723 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266123 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411723 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.014092 Printed all double excitations greater than 0.199503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631202 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.301090 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631202 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.301090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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 0.4178091302 11.3691647695 2 0.5625649979 15.3081723022 3 0.6735977099 18.3295260862 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.597631984852346 @@ 4 2 -7.452876117149541 @@ 4 3 -7.341843405227890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5588 % Double Excitation Contribution (+/-): 0.0008 % / 2.4404 % ||T1||/||T2|| : 6.3217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070084 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089745 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078645 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0027 % / 99.9973 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.633156 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.417745 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283308 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.417745 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1319 % Double Excitation Contribution (+/-): 0.0013 % / 99.8669 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.036312 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629359 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.298394 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629382 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.298360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.007262 Printed all double excitations greater than 0.199868 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0154411150969782 Iter. 1: Coupled cluster CC3 energy : -8.0154521183316643 Iter. 2: Coupled cluster CC3 energy : -8.0154542393515591 Iter. 3: Coupled cluster CC3 energy : -8.0154552384425166 Iter. 4: Coupled cluster CC3 energy : -8.0154557250929219 Iter. 5: Coupled cluster CC3 energy : -8.0154557980614278 Iter. 6: Coupled cluster CC3 energy : -8.0154557674035676 Iter. 7: Coupled cluster CC3 energy : -8.0154557653216081 CC3 energy converged to within 0.10D-07 is -8.015455765322 Final 2-norm of the CC vector function: 4.00660804D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0154411151 Total CC3 energy: -8.0154557653 +--------------------------------------------+ ! 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: 264 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= 0.270316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1228342565 3.3424901474 2 0.2358121740 6.4167756691 3 0.2702675868 7.3543551443 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.892621508834750 @@ 1 2 -7.779643591283622 @@ 1 3 -7.745188178506646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0166 % Double Excitation Contribution : 9.9834 % ||T1||/||T2|| : 3.0028 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 | 10 | | 0.910445 | | 1 1 | 3 2 | 12 | | 0.221693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189754 Printed all double excitations greater than 0.063193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5240 % Double Excitation Contribution : 7.4760 % ||T1||/||T2|| : 3.5180 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 | 11 | | 0.936102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6855 % Double Excitation Contribution : 9.3145 % ||T1||/||T2|| : 3.1202 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 | 10 | | -0.248765 | | 1 1 | 3 2 | 12 | | 0.904398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136433 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.171280 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142754 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190458 Printed all double excitations greater than 0.061039 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= 0.270268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122834 3.342490 2 0.235812 6.416776 3 0.270268 7.354355 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.745188177813168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0166 % Double Excitation Contribution : 9.9834 % ||T1||/||T2|| : 3.0028 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 | 10 | | 0.910445 | | 1 1 | 3 2 | 12 | | 0.221693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189754 Printed all double excitations greater than 0.063193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5240 % Double Excitation Contribution : 7.4760 % ||T1||/||T2|| : 3.5180 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 | 11 | | 0.936102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6855 % Double Excitation Contribution : 9.3145 % ||T1||/||T2|| : 3.1202 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 | 10 | | -0.248765 | | 1 1 | 3 2 | 12 | | 0.904398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136433 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.171280 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142754 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190458 Printed all double excitations greater than 0.061039 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= 0.235812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122835 3.342509 2 0.235812 6.416777 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.779643560301007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0166 % Double Excitation Contribution : 9.9834 % ||T1||/||T2|| : 3.0028 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 | 10 | | 0.910445 | | 1 1 | 3 2 | 12 | | 0.221693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189754 Printed all double excitations greater than 0.063193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5240 % Double Excitation Contribution : 7.4760 % ||T1||/||T2|| : 3.5180 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 | 11 | | 0.936103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122837 3.342567 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.892618689237739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0166 % Double Excitation Contribution : 9.9834 % ||T1||/||T2|| : 3.0028 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 | 10 | | 0.910445 | | 1 1 | 3 2 | 12 | | 0.221693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189754 Printed all double excitations greater than 0.063193 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.269919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1084229936 2.9503397355 2 0.2071126516 5.6358219372 3 0.2698721703 7.3435953134 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.907032771742394 @@ 1 2 -7.808343113730508 @@ 1 3 -7.745583595027482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.0018 % / 1.3204 % ||T1||/||T2|| : 8.6389 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 | 10 | | 0.906691 | | 1 1 | 2 2 | 11 | | -0.311888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4671 % Double Excitation Contribution (+/-): 0.0007 % / 1.5322 % ||T1||/||T2|| : 8.0146 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 | 10 | | 0.260131 | | 1 1 | 2 2 | 11 | | 0.898840 | | 1 1 | 3 2 | 12 | | 0.266985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5137 % Double Excitation Contribution (+/-): 0.0017 % / 2.4846 % ||T1||/||T2|| : 6.2627 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 | 10 | | -0.261130 | | 1 1 | 3 2 | 12 | | 0.930341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042509 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063099 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.088000 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072879 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031536 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= 0.269872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108423 2.950340 2 0.207113 5.635822 3 0.269872 7.343595 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.745583595164332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.0018 % / 1.3204 % ||T1||/||T2|| : 8.6389 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 | 10 | | 0.906691 | | 1 1 | 2 2 | 11 | | -0.311888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4671 % Double Excitation Contribution (+/-): 0.0007 % / 1.5322 % ||T1||/||T2|| : 8.0146 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 | 10 | | 0.260131 | | 1 1 | 2 2 | 11 | | 0.898840 | | 1 1 | 3 2 | 12 | | 0.266985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5137 % Double Excitation Contribution (+/-): 0.0017 % / 2.4846 % ||T1||/||T2|| : 6.2627 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 | 10 | | -0.261130 | | 1 1 | 3 2 | 12 | | 0.930341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042509 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063099 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.088000 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072879 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031536 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= 0.207113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108423 2.950331 2 0.207112 5.635815 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.808343359480826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.0018 % / 1.3204 % ||T1||/||T2|| : 8.6389 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 | 10 | | 0.906691 | | 1 1 | 2 2 | 11 | | -0.311888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4671 % Double Excitation Contribution (+/-): 0.0007 % / 1.5322 % ||T1||/||T2|| : 8.0146 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 | 10 | | 0.260129 | | 1 1 | 2 2 | 11 | | 0.898841 | | 1 1 | 3 2 | 12 | | 0.266985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024762 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108422 2.950317 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.907033616686443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.0018 % / 1.3204 % ||T1||/||T2|| : 8.6389 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 | 10 | | 0.906691 | | 1 1 | 2 2 | 11 | | -0.311888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.430754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1600117582 4.3541414291 2 0.2655931442 7.2271570891 3 0.4307244540 11.7206086051 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855444007171553 @@ 2 2 -7.749862621169278 @@ 2 3 -7.584731311369889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878939 | | 2 1 | 2 2 | 6 | | -0.344375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1404 % Double Excitation Contribution : 9.8596 % ||T1||/||T2|| : 3.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.358466 | | 2 1 | 2 2 | 6 | | 0.877007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189885 Printed all double excitations greater than 0.062800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2924 % Double Excitation Contribution : 9.7076 % ||T1||/||T2|| : 3.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.945437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062314 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= 0.430724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160012 4.354141 2 0.265593 7.227157 3 0.430724 11.720609 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.584731311074830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878939 | | 2 1 | 2 2 | 6 | | -0.344375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1404 % Double Excitation Contribution : 9.8596 % ||T1||/||T2|| : 3.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.358466 | | 2 1 | 2 2 | 6 | | 0.877007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189885 Printed all double excitations greater than 0.062800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2924 % Double Excitation Contribution : 9.7076 % ||T1||/||T2|| : 3.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.945437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062314 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= 0.265593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160014 4.354213 2 0.265596 7.227234 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.749859776923238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878944 | | 2 1 | 2 2 | 6 | | -0.344362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1404 % Double Excitation Contribution : 9.8596 % ||T1||/||T2|| : 3.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.358453 | | 2 1 | 2 2 | 6 | | 0.877012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077249 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132896 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158596 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157321 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189885 Printed all double excitations greater than 0.062800 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160016 4.354256 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.855439790791622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.878944 | | 2 1 | 2 2 | 6 | | -0.344362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.390504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479496013 4.0259134456 2 0.2595009412 7.0613798139 3 0.3904732898 10.6253187125 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.867506163987665 @@ 2 2 -7.755954824118910 @@ 2 3 -7.624982475522060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9883 % Double Excitation Contribution (+/-): 0.0015 % / 2.0101 % ||T1||/||T2|| : 6.9793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879044 | | 2 1 | 2 2 | 6 | | -0.421700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution (+/-): 0.0015 % / 2.3128 % ||T1||/||T2|| : 6.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.440770 | | 2 1 | 2 2 | 6 | | 0.869834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.0010 % / 2.0553 % ||T1||/||T2|| : 6.9016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.199511 | | 2 1 | 3 2 | 7 | | -0.965988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028679 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= 0.390473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147950 4.025913 2 0.259501 7.061380 3 0.390473 10.625319 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 -7.624982475605458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9883 % Double Excitation Contribution (+/-): 0.0015 % / 2.0101 % ||T1||/||T2|| : 6.9793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879044 | | 2 1 | 2 2 | 6 | | -0.421700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution (+/-): 0.0015 % / 2.3128 % ||T1||/||T2|| : 6.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.440770 | | 2 1 | 2 2 | 6 | | 0.869834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.0010 % / 2.0553 % ||T1||/||T2|| : 6.9016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.199511 | | 2 1 | 3 2 | 7 | | -0.965988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028679 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= 0.259501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147949 4.025909 2 0.259501 7.061380 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.755954822032694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9883 % Double Excitation Contribution (+/-): 0.0015 % / 2.0101 % ||T1||/||T2|| : 6.9792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879047 | | 2 1 | 2 2 | 6 | | -0.421694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057100 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030834 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution (+/-): 0.0015 % / 2.3128 % ||T1||/||T2|| : 6.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.440763 | | 2 1 | 2 2 | 6 | | 0.869837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046086 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034672 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059697 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147947 4.025829 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.867509253755362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9878 % Double Excitation Contribution (+/-): 0.0015 % / 2.0107 % ||T1||/||T2|| : 6.9783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879045 | | 2 1 | 2 2 | 6 | | -0.421693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057107 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077685 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060359 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059945 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030836 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.430754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1600117582 4.3541414291 2 0.2655931442 7.2271570891 3 0.4307244540 11.7206086051 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855444007171553 @@ 3 2 -7.749862621169278 @@ 3 3 -7.584731311369890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878939 | | 3 1 | 2 2 | 6 | | -0.344375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1404 % Double Excitation Contribution : 9.8596 % ||T1||/||T2|| : 3.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.358466 | | 3 1 | 2 2 | 6 | | 0.877007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189885 Printed all double excitations greater than 0.062800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2924 % Double Excitation Contribution : 9.7076 % ||T1||/||T2|| : 3.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.945437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062314 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= 0.430724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160012 4.354141 2 0.265593 7.227157 3 0.430724 11.720609 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.584731311074830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878939 | | 3 1 | 2 2 | 6 | | -0.344375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1404 % Double Excitation Contribution : 9.8596 % ||T1||/||T2|| : 3.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.358466 | | 3 1 | 2 2 | 6 | | 0.877007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189885 Printed all double excitations greater than 0.062800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2924 % Double Excitation Contribution : 9.7076 % ||T1||/||T2|| : 3.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.945437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062314 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= 0.265593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160014 4.354213 2 0.265596 7.227234 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.749859776923239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878944 | | 3 1 | 2 2 | 6 | | -0.344362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1404 % Double Excitation Contribution : 9.8596 % ||T1||/||T2|| : 3.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.358453 | | 3 1 | 2 2 | 6 | | 0.877012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077249 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132896 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158596 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157321 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.189885 Printed all double excitations greater than 0.062800 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160016 4.354256 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.855439790791622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5178 % Double Excitation Contribution : 10.4822 % ||T1||/||T2|| : 2.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.878944 | | 3 1 | 2 2 | 6 | | -0.344362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064752 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.390504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479496013 4.0259134456 2 0.2595009412 7.0613798139 3 0.3904732898 10.6253187125 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.867506163987664 @@ 3 2 -7.755954824118911 @@ 3 3 -7.624982475522059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9883 % Double Excitation Contribution (+/-): 0.0015 % / 2.0101 % ||T1||/||T2|| : 6.9793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879044 | | 3 1 | 2 2 | 6 | | -0.421700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution (+/-): 0.0015 % / 2.3128 % ||T1||/||T2|| : 6.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.440770 | | 3 1 | 2 2 | 6 | | 0.869834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.0010 % / 2.0553 % ||T1||/||T2|| : 6.9016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.199511 | | 3 1 | 3 2 | 7 | | -0.965988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028679 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= 0.390473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147950 4.025913 2 0.259501 7.061380 3 0.390473 10.625319 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 -7.624982475605458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9883 % Double Excitation Contribution (+/-): 0.0015 % / 2.0101 % ||T1||/||T2|| : 6.9793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879044 | | 3 1 | 2 2 | 6 | | -0.421700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution (+/-): 0.0015 % / 2.3128 % ||T1||/||T2|| : 6.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.440770 | | 3 1 | 2 2 | 6 | | 0.869834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.0010 % / 2.0553 % ||T1||/||T2|| : 6.9016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.199511 | | 3 1 | 3 2 | 7 | | -0.965988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028679 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= 0.259501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147949 4.025909 2 0.259501 7.061380 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.755954822032694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9883 % Double Excitation Contribution (+/-): 0.0015 % / 2.0101 % ||T1||/||T2|| : 6.9792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879047 | | 3 1 | 2 2 | 6 | | -0.421694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057100 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030834 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution (+/-): 0.0015 % / 2.3128 % ||T1||/||T2|| : 6.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.440763 | | 3 1 | 2 2 | 6 | | 0.869837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046086 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034672 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059697 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147947 4.025829 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.867509253755362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9878 % Double Excitation Contribution (+/-): 0.0015 % / 2.0107 % ||T1||/||T2|| : 6.9783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879045 | | 3 1 | 2 2 | 6 | | -0.421693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057107 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077685 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060359 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059945 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030836 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028371 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.668695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4172650333 11.3543591393 2 0.5747114678 15.6386945595 3 0.6678452884 18.1729947356 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.598190731994020 @@ 4 2 -7.440744297547221 @@ 4 3 -7.347610476917583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8391 % Double Excitation Contribution : 11.1609 % ||T1||/||T2|| : 2.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.942544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132244 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170446 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151215 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.188509 Printed all double excitations greater than 0.066816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5009 % Double Excitation Contribution : 99.4991 % ||T1||/||T2|| : 0.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.070775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631787 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411936 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265384 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411936 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.014155 Printed all double excitations greater than 0.199498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631643 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300273 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631643 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.667845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417265 11.354360 2 0.574712 15.638701 3 0.667846 18.173001 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.347610257342729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8391 % Double Excitation Contribution : 11.1609 % ||T1||/||T2|| : 2.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.942544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132244 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170446 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151215 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.188509 Printed all double excitations greater than 0.066816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5009 % Double Excitation Contribution : 99.4991 % ||T1||/||T2|| : 0.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.070775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631787 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411936 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265384 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411936 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.014155 Printed all double excitations greater than 0.199498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631643 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300273 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631643 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.574712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417266 11.354398 2 0.574736 15.639358 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.440719924528440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8392 % Double Excitation Contribution : 11.1608 % ||T1||/||T2|| : 2.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.942545 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132246 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170448 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151216 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.188509 Printed all double excitations greater than 0.066815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5008 % Double Excitation Contribution : 99.4992 % ||T1||/||T2|| : 0.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.070764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631788 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411937 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265385 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411937 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.014153 Printed all double excitations greater than 0.199499 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417269 11.354459 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.598187062658283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8392 % Double Excitation Contribution : 11.1608 % ||T1||/||T2|| : 2.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.942545 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132246 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170448 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151216 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.188509 Printed all double excitations greater than 0.066815 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.673598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177868767 11.3685592206 2 0.5616513642 15.2833110636 3 0.6727560489 18.3066233267 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.597668888591734 @@ 4 2 -7.453804401108878 @@ 4 3 -7.342699716404759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5517 % Double Excitation Contribution (+/-): 0.0008 % / 2.4474 % ||T1||/||T2|| : 6.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0026 % / 99.9974 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.633487 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1317 % Double Excitation Contribution (+/-): 0.0013 % / 99.8670 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.036293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629823 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.297542 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629825 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.297543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.007259 Printed all double excitations greater than 0.199868 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= 0.672756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417787 11.368559 2 0.561652 15.283318 3 0.672756 18.306629 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.342699500985313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5517 % Double Excitation Contribution (+/-): 0.0008 % / 2.4474 % ||T1||/||T2|| : 6.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0026 % / 99.9974 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.633487 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1317 % Double Excitation Contribution (+/-): 0.0013 % / 99.8670 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.036293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629823 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.297542 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629825 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.297543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.007259 Printed all double excitations greater than 0.199868 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= 0.561652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417786 11.368547 2 0.561682 15.284147 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.453773692366794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5517 % Double Excitation Contribution (+/-): 0.0008 % / 2.4474 % ||T1||/||T2|| : 6.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0026 % / 99.9974 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.633487 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417786 11.368532 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.597669871301907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5517 % Double Excitation Contribution (+/-): 0.0008 % / 2.4474 % ||T1||/||T2|| : 6.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.987683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031294 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9831141000 Total MP2 energy: -8.0069418064 Total CC2 energy: -8.0071097857 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1326040 | 3.60834 | 29103.220 | 95.74 | | ^1A1 | 2 | 0.2452932 | 6.67477 | 53835.639 | 97.25 | | ^1A1 | 3 | 0.2776486 | 7.55520 | 60936.825 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1114440 | 3.03255 | 24459.132 | 99.49 | | ^3A1 | 2 | 0.2098232 | 5.70958 | 46050.863 | 99.37 | | ^3A1 | 3 | 0.2779100 | 7.56232 | 60994.198 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1697976 | 4.62043 | 37266.264 | 95.06 | | ^1B1 | 2 | 0.2749992 | 7.48311 | 60355.344 | 95.58 | | ^1B1 | 3 | 0.4418521 | 12.02341 | 96975.332 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1545703 | 4.20607 | 33924.265 | 99.36 | | ^3B1 | 2 | 0.2671524 | 7.26959 | 58633.164 | 99.11 | | ^3B1 | 3 | 0.3973364 | 10.81207 | 87205.249 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1697976 | 4.62043 | 37266.264 | 95.06 | | ^1B2 | 2 | 0.2749992 | 7.48311 | 60355.344 | 95.58 | | ^1B2 | 3 | 0.4418521 | 12.02341 | 96975.332 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1545703 | 4.20607 | 33924.265 | 99.36 | | ^3B2 | 2 | 0.2671524 | 7.26959 | 58633.164 | 99.11 | | ^3B2 | 3 | 0.3973364 | 10.81207 | 87205.249 | 99.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4290621 | 11.67537 | 94168.238 | 94.82 | | ^1A2 | 2 | 0.6743792 | 18.35079 | 148009.122 | 0.30 | | ^1A2 | 3 | 0.8081227 | 21.99014 | 177362.425 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4288688 | 11.67011 | 94125.818 | 99.29 | | ^3A2 | 2 | 0.6735730 | 18.32885 | 147832.187 | 0.00 | | ^3A2 | 3 | 0.8081231 | 21.99015 | 177362.511 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8745057586 2 ^1A1 -7.7618165618 3 ^1A1 -7.7294611782 1 ^3A1 -7.8956657787 2 ^3A1 -7.7972866146 3 ^3A1 -7.7291997702 1 ^1B1 -7.8373121924 2 ^1B1 -7.7321106017 3 ^1B1 -7.5652576570 1 ^3B1 -7.8525394594 2 ^3B1 -7.7399574295 3 ^3B1 -7.6097734331 1 ^1B2 -7.8373121924 2 ^1B2 -7.7321106017 3 ^1B2 -7.5652576570 1 ^3B2 -7.8525394594 2 ^3B2 -7.7399574295 3 ^3B2 -7.6097734331 1 ^1A2 -7.5780477200 2 ^1A2 -7.3327306005 3 ^1A2 -7.1989871092 1 ^3A2 -7.5782410010 2 ^3A2 -7.3335367748 3 ^3A2 -7.1989867152 Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0071097857 Total CCSD energy: -8.0154411151 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1229234 | 3.34492 | 26978.577 | 90.06 | | ^1A1 | 2 | 0.2358279 | 6.41720 | 51758.243 | 92.54 | | ^1A1 | 3 | 0.2703156 | 7.35566 | 59327.426 | 90.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1084256 | 2.95041 | 23796.678 | 98.68 | | ^3A1 | 2 | 0.2071108 | 5.63577 | 45455.563 | 98.47 | | ^3A1 | 3 | 0.2699191 | 7.34487 | 59240.384 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1600670 | 4.35564 | 35130.642 | 89.55 | | ^1B1 | 2 | 0.2656615 | 7.22902 | 58305.964 | 90.17 | | ^1B1 | 3 | 0.4307541 | 11.72142 | 94539.601 | 90.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1479773 | 4.02667 | 32477.264 | 97.99 | | ^3B1 | 2 | 0.2595437 | 7.06254 | 56963.262 | 97.69 | | ^3B1 | 3 | 0.3905043 | 10.62616 | 85705.796 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1600670 | 4.35564 | 35130.642 | 89.55 | | ^1B2 | 2 | 0.2656615 | 7.22902 | 58305.964 | 90.17 | | ^1B2 | 3 | 0.4307541 | 11.72142 | 94539.601 | 90.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1479773 | 4.02667 | 32477.264 | 97.99 | | ^3B2 | 2 | 0.2595437 | 7.06254 | 56963.262 | 97.69 | | ^3B2 | 3 | 0.3905043 | 10.62616 | 85705.796 | 97.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4173115 | 11.35562 | 91589.289 | 88.87 | | ^1A2 | 2 | 0.5755759 | 15.66222 | 126324.302 | 0.50 | | ^1A2 | 3 | 0.6686947 | 18.19611 | 146761.516 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4178091 | 11.36916 | 91698.504 | 97.56 | | ^3A2 | 2 | 0.5625650 | 15.30817 | 123468.744 | 0.00 | | ^3A2 | 3 | 0.6735977 | 18.32953 | 147837.608 | 0.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8925176738 2 ^1A1 -7.7796132068 3 ^1A1 -7.7451254714 1 ^3A1 -7.9070154719 2 ^3A1 -7.8083303276 3 ^3A1 -7.7455220642 1 ^1B1 -7.8553741331 2 ^1B1 -7.7497795945 3 ^1B1 -7.5846869940 1 ^3B1 -7.8674638108 2 ^3B1 -7.7558973934 3 ^3B1 -7.6249367726 1 ^1B2 -7.8553741331 2 ^1B2 -7.7497795945 3 ^1B2 -7.5846869940 1 ^3B2 -7.8674638108 2 ^3B2 -7.7558973934 3 ^3B2 -7.6249367726 1 ^1A2 -7.5981296065 2 ^1A2 -7.4398652381 3 ^1A2 -7.3467464402 1 ^3A2 -7.5976319849 2 ^3A2 -7.4528761171 3 ^3A2 -7.3418434052 Total SCF energy: -7.9831141000 Total RSTAR energy: -8.0154411151 Total CC3 energy: -8.0154557653 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1228371 | 3.34257 | 26959.622 | 90.02 | | ^1A1 | 2 | 0.2358122 | 6.41678 | 51754.796 | 92.52 | | ^1A1 | 3 | 0.2702676 | 7.35436 | 59316.879 | 90.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1084221 | 2.95032 | 23795.911 | 98.68 | | ^3A1 | 2 | 0.2071124 | 5.63582 | 45455.919 | 98.47 | | ^3A1 | 3 | 0.2698722 | 7.34360 | 59230.095 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1600160 | 4.35426 | 35119.447 | 89.52 | | ^1B1 | 2 | 0.2655960 | 7.22723 | 58291.581 | 90.14 | | ^1B1 | 3 | 0.4307245 | 11.72061 | 94533.090 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1479465 | 4.02583 | 32470.506 | 97.99 | | ^3B1 | 2 | 0.2595009 | 7.06138 | 56953.873 | 97.69 | | ^3B1 | 3 | 0.3904733 | 10.62532 | 85698.981 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1600160 | 4.35426 | 35119.447 | 89.52 | | ^1B2 | 2 | 0.2655960 | 7.22723 | 58291.581 | 90.14 | | ^1B2 | 3 | 0.4307245 | 11.72061 | 94533.090 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1479465 | 4.02583 | 32470.506 | 97.99 | | ^3B2 | 2 | 0.2595009 | 7.06138 | 56953.873 | 97.69 | | ^3B2 | 3 | 0.3904733 | 10.62532 | 85698.981 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4172687 | 11.35446 | 91579.894 | 88.84 | | ^1A2 | 2 | 0.5747358 | 15.63936 | 126139.936 | 0.50 | | ^1A2 | 3 | 0.6678455 | 18.17300 | 146575.145 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4177859 | 11.36853 | 91693.404 | 97.55 | | ^3A2 | 2 | 0.5616821 | 15.28415 | 123274.965 | 0.00 | | ^3A2 | 3 | 0.6727563 | 18.30663 | 147652.932 | 0.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8926186892 2 ^1A1 -7.7796435603 3 ^1A1 -7.7451881778 1 ^3A1 -7.9070336167 2 ^3A1 -7.8083433595 3 ^3A1 -7.7455835952 1 ^1B1 -7.8554397908 2 ^1B1 -7.7498597769 3 ^1B1 -7.5847313111 1 ^3B1 -7.8675092538 2 ^3B1 -7.7559548220 3 ^3B1 -7.6249824756 1 ^1B2 -7.8554397908 2 ^1B2 -7.7498597769 3 ^1B2 -7.5847313111 1 ^3B2 -7.8675092538 2 ^3B2 -7.7559548220 3 ^3B2 -7.6249824756 1 ^1A2 -7.5981870627 2 ^1A2 -7.4407199245 3 ^1A2 -7.3476102573 1 ^3A2 -7.5976698713 2 ^3A2 -7.4537736924 3 ^3A2 -7.3426995010 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 173.238 25.694 Date and time (Linux) : Wed Oct 9 17:21:08 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 25.73 seconds Date and time (Linux) : Wed Oct 9 17:21:08 2019 Host name : nazare066.cluster