************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:21:58 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.09244385 Isotope 1 1 : 0.00000000 0.00000000 -3.20755615 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.2075561535 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.987278 0.000000 1.000000 0.000000 IC 2.987278 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 169177.11 MHz ( 5.643141 cm-1) @ Nuclear repulsion energy : 5.151515151515 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.63601076 -4.15832431 -13.87067687 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884257 -10.683723 -8.072319 -2.407274 -0.661603 -0.333481 -0.222224 -0.189731 -0.021535 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:21:58 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.965949559 9.63D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003959 @ MULPOP H 0.03; Cl -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.016524104 2.01D-01 -5.06D-02 5 2 2 0 Virial theorem: -V/T = 2.000256 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.019915080 5.78D-02 -3.39D-03 5 2 2 0 Virial theorem: -V/T = 2.001136 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.020266779 1.22D-02 -3.52D-04 5 2 2 0 Virial theorem: -V/T = 2.000896 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 5 -460.020294405 2.84D-03 -2.76D-05 5 2 2 0 Virial theorem: -V/T = 2.000913 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.020295744 6.00D-04 -1.34D-06 5 2 2 0 Virial theorem: -V/T = 2.000920 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.020295784 4.65D-05 -4.08D-08 5 2 2 0 Virial theorem: -V/T = 2.000922 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.020295785 8.40D-06 -2.61D-10 5 2 2 0 Virial theorem: -V/T = 2.000922 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.020295785 8.04D-07 -7.62D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.020295784691 8.04D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86130722 -10.57711050 -8.04537749 -1.06199459 -0.52759433 0.02195166 0.54932489 0.72423309 0.82064826 0.98823671 1.04101035 1.93548230 3.14194606 2 B1 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838 3 B2 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838 4 A2 0.98823671 E(LUMO) : 0.02195166 au (symmetry 1) - E(HOMO) : -0.46325724 au (symmetry 2) ------------------------------------------ gap : 0.48520889 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.020295784691 @ Nuclear repulsion: 5.151515151515 @ Electronic energy: -465.171810936206 @ Final gradient norm: 0.000000804425 Date and time (Linux) : Thu Jan 16 08:21:58 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0003 -0.0002 0.1297 0.5587 0.5609 2.0184 2 H :s -0.0000 -0.0004 0.0003 -0.0419 -0.0668 0.5957 -2.3787 3 H :pz 0.0000 -0.0000 -0.0001 0.0130 0.0335 -0.0118 0.0520 4 Cl :s 1.0000 0.0000 0.0000 -0.0010 -0.0003 0.0062 -0.0005 5 Cl :s 0.0001 -1.0012 0.0041 -0.0080 -0.0079 0.0324 -0.0073 6 Cl :s 0.0008 -0.0082 -0.0021 0.9572 -0.1911 -0.1526 0.0054 7 Cl :s 0.0002 -0.0018 0.0006 0.0164 -0.0388 -0.3088 0.2503 8 Cl :pz -0.0000 0.0045 1.0001 0.0017 0.0053 -0.0078 0.0139 9 Cl :pz 0.0000 0.0008 0.0002 -0.0170 -0.7224 0.5723 0.2793 10 Cl :pz -0.0000 -0.0009 -0.0011 -0.0011 0.0165 0.3255 -0.3689 11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602 12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602 13 Cl :dzz -0.0003 0.0027 0.0002 0.0049 0.0336 0.0330 0.1617 Orbital 8 9 10 11 12 13 1 H :s -0.1649 -0.2080 0.0000 0.9456 0.1879 -0.0154 2 H :s 0.2372 0.8553 -0.0000 -0.5436 0.4836 0.2318 3 H :pz -0.0987 0.1825 0.0000 -0.2760 1.1121 -0.0477 4 Cl :s 0.1326 0.1259 -0.0000 0.0487 0.0627 -0.0073 5 Cl :s 0.8554 0.8086 -0.0000 0.3238 0.3842 -0.6657 6 Cl :s 2.0790 1.8486 -0.0000 0.8052 0.6419 -3.7449 7 Cl :s -3.0136 -2.9752 0.0000 -1.0836 -1.5338 -0.1457 8 Cl :pz 0.1185 -0.1394 0.0000 -0.1040 -0.0352 -0.0141 9 Cl :pz 1.1145 -1.2184 0.0000 -0.9458 -0.0327 -0.0990 10 Cl :pz -1.2628 1.6998 0.0000 1.1269 0.6416 0.1968 11 Cl :dxx 0.1979 0.0358 -0.5000 0.2511 0.2766 1.0385 12 Cl :dyy 0.1979 0.0358 0.5000 0.2511 0.2766 1.0385 13 Cl :dzz 0.1202 0.4082 0.0000 -0.3633 -0.2535 1.0227 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 0.0116 0.0750 -0.2376 0.9815 2 Cl :px 0.9999 -0.0005 -0.1898 -0.0176 0.0316 3 Cl :px -0.0031 0.9738 -1.7988 -0.1396 0.2194 4 Cl :px 0.0011 0.0288 2.0412 0.1940 -0.3513 5 Cl :dxz -0.0002 -0.0079 -0.0451 0.9513 0.3146 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 0.0116 0.0750 -0.2376 0.9815 2 Cl :py 0.9999 -0.0005 -0.1898 -0.0176 0.0316 3 Cl :py -0.0031 0.9738 -1.7988 -0.1396 0.2194 4 Cl :py 0.0011 0.0288 2.0412 0.1940 -0.3513 5 Cl :dyz -0.0002 -0.0079 -0.0451 0.9513 0.3146 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:21:58 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.1825944939288888 Iter. 1: Coupled cluster CC2 energy : -460.1825768017077962 Iter. 2: Coupled cluster CC2 energy : -460.1835568954562632 Iter. 3: Coupled cluster CC2 energy : -460.1837063684795339 Iter. 4: Coupled cluster CC2 energy : -460.1836951714449810 Iter. 5: Coupled cluster CC2 energy : -460.1836953046155827 Iter. 6: Coupled cluster CC2 energy : -460.1836956653857555 Iter. 7: Coupled cluster CC2 energy : -460.1836956585522671 CC2 energy converged to within 0.10D-07 is -460.183695658552 Final 2-norm of the CC vector function: 2.76582716D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0202957847 Total MP2 energy: -460.1825944939 Total CC2 energy: -460.1836956586 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3562049708 9.6928303182 2 0.6799306701 18.5018547002 3 0.7967529365 21.6807502753 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.827490687741829 @@ 1 2 -459.503764988452929 @@ 1 3 -459.386942722061917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6158 % Double Excitation Contribution : 2.3842 % ||T1||/||T2|| : 6.3987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.977157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039404 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.070501 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.044779 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.034265 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9440 % Double Excitation Contribution : 11.0560 % ||T1||/||T2|| : 2.8363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.920560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.176808 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.118641 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066830 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066830 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066830 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.188620 Printed all double excitations greater than 0.066501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5342 % Double Excitation Contribution : 5.4658 % ||T1||/||T2|| : 4.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | -0.952461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.177747 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046758 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1632254746 4.4415911034 2 0.6277763582 17.0826636804 3 0.7129369209 19.4000004720 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.020470183908969 @@ 1 2 -459.555919300370761 @@ 1 3 -459.470758737656581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6554 % Double Excitation Contribution (+/-): 0.0865 % / 0.2581 % ||T1||/||T2|| : 17.0053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.015607 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.012829 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.011831 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016129 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.014861 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.014861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199655 Printed all double excitations greater than 0.011741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6013 % Double Excitation Contribution (+/-): 0.1032 % / 1.2955 % ||T1||/||T2|| : 8.3960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.933401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.047465 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024290 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024290 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029417 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029417 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029417 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4335 % Double Excitation Contribution (+/-): 0.1312 % / 0.4352 % ||T1||/||T2|| : 13.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.979167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.016184 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019142 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.031900 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015131 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.015173 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.015553 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.015173 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.015553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015053 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611079405 4.3839700681 2 0.6756089952 18.3842559446 3 0.8224200077 22.3791868107 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.022587718057309 @@ 2 2 -459.508086663332449 @@ 2 3 -459.361275650880032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4959 % Double Excitation Contribution : 4.5041 % ||T1||/||T2|| : 4.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.971307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.152908 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1622 % Double Excitation Contribution : 6.8378 % ||T1||/||T2|| : 3.6911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.957358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.060672 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.194758 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.072448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193041 Printed all double excitations greater than 0.052298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5645 % Double Excitation Contribution : 2.4355 % ||T1||/||T2|| : 6.3293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.979867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.056587 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.032128 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.035935 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.034910 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035204 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.034910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031212 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1406745817 3.8279500920 2 0.6682131887 18.1830058108 3 0.7841216837 21.3370364026 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.043021076822242 @@ 2 2 -459.515482469893584 @@ 2 3 -459.399573974849545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9635 % Double Excitation Contribution (+/-): 0.1620 % / 0.8745 % ||T1||/||T2|| : 9.7715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.986503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.063497 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.022674 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.022266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7640 % Double Excitation Contribution (+/-): 0.6842 % / 1.5518 % ||T1||/||T2|| : 6.6123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969382 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.070576 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.094561 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.033668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2568 % Double Excitation Contribution (+/-): 0.1752 % / 0.5680 % ||T1||/||T2|| : 11.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.972972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.036678 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.021439 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.017859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017241 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611079405 4.3839700681 2 0.6756089952 18.3842559446 3 0.8224200077 22.3791868107 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.022587718057309 @@ 3 2 -459.508086663332449 @@ 3 3 -459.361275650880032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4959 % Double Excitation Contribution : 4.5041 % ||T1||/||T2|| : 4.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.971307 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.152908 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1622 % Double Excitation Contribution : 6.8378 % ||T1||/||T2|| : 3.6911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.957358 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.060672 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.194758 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.072448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193041 Printed all double excitations greater than 0.052298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5645 % Double Excitation Contribution : 2.4355 % ||T1||/||T2|| : 6.3293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.979867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.034910 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.056587 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.035935 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035204 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.032128 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.034910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031212 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1406745817 3.8279500920 2 0.6682131887 18.1830058108 3 0.7841216837 21.3370364026 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.043021076822242 @@ 3 2 -459.515482469893584 @@ 3 3 -459.399573974849545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9635 % Double Excitation Contribution (+/-): 0.1620 % / 0.8745 % ||T1||/||T2|| : 9.7715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.986503 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.063497 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.022674 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.022266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7640 % Double Excitation Contribution (+/-): 0.6842 % / 1.5518 % ||T1||/||T2|| : 6.6123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969382 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.070576 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.094561 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.033668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2568 % Double Excitation Contribution (+/-): 0.1752 % / 0.5680 % ||T1||/||T2|| : 11.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.972972 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.036678 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.021439 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.017859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017241 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8491667118 23.1070016522 2 0.8499815910 23.1291756450 3 0.9632647987 26.2117685327 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.334528946783621 @@ 4 2 -459.333714067518883 @@ 4 3 -459.220430859877808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4428 % Double Excitation Contribution : 1.5572 % ||T1||/||T2|| : 7.9511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.701478 | | 3 2 | 1 2 | 9 | | 0.701478 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031497 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031497 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031497 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1417 % Double Excitation Contribution : 1.8583 % ||T1||/||T2|| : 7.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700443 | | 3 2 | 1 2 | 9 | | 0.700443 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031453 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031453 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.057620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5397 % Double Excitation Contribution : 71.4603 % ||T1||/||T2|| : 0.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.376103 | | 3 2 | 2 2 | 10 | | 0.376103 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.842662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.106845 Printed all double excitations greater than 0.169068 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8111817617 22.0733785814 2 0.8521007296 23.1868403397 3 0.9306640811 25.3246578814 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.372513896864689 @@ 4 2 -459.331594928917809 @@ 4 3 -459.253031577445313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6015 % Double Excitation Contribution (+/-): 0.0981 % / 0.3004 % ||T1||/||T2|| : 15.8089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704288 | | 3 2 | 1 2 | 9 | | 0.704288 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014658 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014658 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.012894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4607 % Double Excitation Contribution (+/-): 0.0918 % / 0.4475 % ||T1||/||T2|| : 13.5808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.705121 | | 3 2 | 1 2 | 9 | | -0.705121 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5499 % Double Excitation Contribution (+/-): 0.0878 % / 0.3623 % ||T1||/||T2|| : 14.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699469 | | 3 2 | 2 2 | 10 | | 0.699469 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015743 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.015450 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015743 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.015450 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017899 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.016062 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013417 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1836956585522671 Iter. 1: Coupled cluster CCSD energy : -460.1964239072277110 Iter. 2: Coupled cluster CCSD energy : -460.2015793723666093 Iter. 3: Coupled cluster CCSD energy : -460.2019466522841071 Iter. 4: Coupled cluster CCSD energy : -460.2019489022228527 Iter. 5: Coupled cluster CCSD energy : -460.2019281752403685 Iter. 6: Coupled cluster CCSD energy : -460.2019324606736745 Iter. 7: Coupled cluster CCSD energy : -460.2019319585052699 Iter. 8: Coupled cluster CCSD energy : -460.2019320191448628 Iter. 9: Coupled cluster CCSD energy : -460.2019320298248317 Iter. 10: Coupled cluster CCSD energy : -460.2019320444442769 Iter. 11: Coupled cluster CCSD energy : -460.2019320449866768 CCSD energy converged to within 0.10D-07 is -460.201932044987 Final 2-norm of the CC vector function: 2.04342012D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0202957847 Total RSTAR energy: -460.1836956586 Total CCSD energy: -460.2019320450 +--------------------------------------------+ ! 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: 2705 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 0.3547778214 9.6539956086 2 0.5699542951 15.5092453058 3 0.6563362142 17.8598168960 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.847154223539064 @@ 1 2 -459.631977749896066 @@ 1 3 -459.545595830768548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3724 % Double Excitation Contribution : 5.6276 % ||T1||/||T2|| : 4.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.958536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050948 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.164341 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.056705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3753 % Double Excitation Contribution : 48.6247 % ||T1||/||T2|| : 1.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.668450 | | 1 1 | 1 5 | 33 | | 0.162197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.156641 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.455262 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.161382 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.258953 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.258953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.143353 Printed all double excitations greater than 0.139463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1681 % Double Excitation Contribution : 84.8319 % ||T1||/||T2|| : 0.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.225100 | | 1 1 | 1 5 | 33 | | 0.166252 | | 1 1 | 2 5 | 34 | | -0.200236 | | 1 1 | 6 5 | 38 | | -0.145531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.596084 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.401019 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.401019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9036 Printed all single excitations greater than 0.077893 Printed all double excitations greater than 0.184208 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.1668151701 4.5392716857 2 0.5926758837 16.1275311840 3 0.7126677049 19.3926747330 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.035116874885773 @@ 1 2 -459.609256161264113 @@ 1 3 -459.489264340050966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5328 % Double Excitation Contribution (+/-): 0.0883 % / 0.3789 % ||T1||/||T2|| : 14.5964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018120 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.016490 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.014645 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015863 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018321 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6882 % Double Excitation Contribution (+/-): 0.1021 % / 4.2097 % ||T1||/||T2|| : 4.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.935535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.107573 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.051251 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051531 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051531 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.051251 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051531 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.1205 % / 1.0269 % ||T1||/||T2|| : 9.2818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.975154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.065961 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.022790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021423 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1504900924 4.0950437249 2 0.5847014089 15.9105346866 3 0.6777008267 18.4411775760 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.051441952555820 @@ 2 2 -459.617230636051204 @@ 2 3 -459.524231218239493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9612 % Double Excitation Contribution : 11.0388 % ||T1||/||T2|| : 2.8388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.936597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.278405 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.069126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188638 Printed all double excitations greater than 0.066449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0980 % Double Excitation Contribution : 87.9020 % ||T1||/||T2|| : 0.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.279443 | | 1 2 | 2 2 | 25 | | -0.162313 | | 1 2 | 6 2 | 29 | | -0.119287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.892052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.069564 Printed all double excitations greater than 0.187512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1182 % Double Excitation Contribution : 15.8818 % ||T1||/||T2|| : 2.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.910102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.271802 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.100671 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.183038 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.097039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183432 Printed all double excitations greater than 0.079704 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1353505693 3.6830763437 2 0.5338890939 14.5278612606 3 0.6698488189 18.2275135744 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.066581475707437 @@ 2 2 -459.668042951050325 @@ 2 3 -459.532083226059285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6385 % Double Excitation Contribution (+/-): 0.1091 % / 2.2523 % ||T1||/||T2|| : 6.4301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.979289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.123053 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3510 % Double Excitation Contribution (+/-): 1.5498 % / 73.0992 % ||T1||/||T2|| : 0.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.401310 | | 1 2 | 2 2 | 25 | | -0.177640 | | 1 2 | 6 2 | 29 | | -0.228481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.100700 Printed all double excitations greater than 0.172799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6063 % Double Excitation Contribution (+/-): 0.2452 % / 3.1485 % ||T1||/||T2|| : 5.3354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.960776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.099996 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.106258 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.042692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036844 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1504900924 4.0950437249 2 0.5847014089 15.9105346866 3 0.6777008267 18.4411775760 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.051441952555820 @@ 3 2 -459.617230636051261 @@ 3 3 -459.524231218239493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9612 % Double Excitation Contribution : 11.0388 % ||T1||/||T2|| : 2.8388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.936597 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.278405 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.069126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188638 Printed all double excitations greater than 0.066449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0980 % Double Excitation Contribution : 87.9020 % ||T1||/||T2|| : 0.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.279443 | | 1 3 | 2 2 | 27 | | -0.162313 | | 1 3 | 6 2 | 31 | | -0.119287 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.892052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.069564 Printed all double excitations greater than 0.187512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1182 % Double Excitation Contribution : 15.8818 % ||T1||/||T2|| : 2.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.910102 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.271802 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.100671 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.183038 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.097039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183432 Printed all double excitations greater than 0.079704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1353505693 3.6830763437 2 0.5338890939 14.5278612606 3 0.6698488189 18.2275135744 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.066581475707437 @@ 3 2 -459.668042951050325 @@ 3 3 -459.532083226059285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6385 % Double Excitation Contribution (+/-): 0.1091 % / 2.2523 % ||T1||/||T2|| : 6.4301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.979289 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.123053 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3510 % Double Excitation Contribution (+/-): 1.5498 % / 73.0992 % ||T1||/||T2|| : 0.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.401310 | | 1 3 | 2 2 | 27 | | -0.177640 | | 1 3 | 6 2 | 31 | | -0.228481 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.100700 Printed all double excitations greater than 0.172799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6063 % Double Excitation Contribution (+/-): 0.2452 % / 3.1485 % ||T1||/||T2|| : 5.3354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.960776 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.099996 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.106258 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.042692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036844 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.6176812564 16.8079619859 2 0.8408155231 22.8797542487 3 0.8439991294 22.9663845825 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.584250788635927 @@ 4 2 -459.361116521888448 @@ 4 3 -459.357932915605829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3155 % Double Excitation Contribution : 99.6845 % ||T1||/||T2|| : 0.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.031282 | | 2 3 | 2 2 | 16 | | 0.024415 | | 3 2 | 1 2 | 9 | | 0.031282 | | 3 2 | 2 2 | 10 | | 0.024415 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.957381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.011235 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6567 % Double Excitation Contribution : 3.3433 % ||T1||/||T2|| : 5.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.695181 | | 3 2 | 1 2 | 9 | | 0.695181 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039716 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039716 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039716 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.036570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6929 % Double Excitation Contribution : 3.3071 % ||T1||/||T2|| : 5.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695215 | | 3 2 | 1 2 | 9 | | 0.695215 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038022 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038022 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.037234 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.036389 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.036389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036371 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.5620284655 15.2935725118 2 0.8056075127 21.9216955493 3 0.8435038837 22.9529082621 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.639903579482052 @@ 4 2 -459.396324532332358 @@ 4 3 -459.358428161281950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9214 % Double Excitation Contribution (+/-): 0.2355 % / 98.8431 % ||T1||/||T2|| : 0.0964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.053574 | | 2 3 | 2 2 | 16 | | -0.041676 | | 3 2 | 1 2 | 9 | | 0.053574 | | 3 2 | 2 2 | 10 | | 0.041676 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.952948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.019198 Printed all double excitations greater than 0.199076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2355 % Double Excitation Contribution (+/-): 0.0997 % / 0.6648 % ||T1||/||T2|| : 11.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703217 | | 3 2 | 1 2 | 9 | | 0.703217 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019089 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.017499 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019089 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.017499 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017581 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.017581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9940 % Double Excitation Contribution (+/-): 0.1226 % / 0.8833 % ||T1||/||T2|| : 9.9200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703474 | | 3 2 | 1 2 | 9 | | -0.703474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.014137 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005029 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013008 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007336 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005029 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006136 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007336 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006136 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013008 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.008925 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006016 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005504 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.004261 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.011852 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.009302 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006088 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011852 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | -0.004767 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.017237 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004685 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004824 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006537 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.009855 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005755 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006088 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011852 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.008925 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.004767 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.017237 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006537 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006016 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.004685 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005504 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.004824 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.009855 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.004261 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005755 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.011852 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.009302 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004691 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009686 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006082 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006438 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016866 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.017076 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.004365 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.010175 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006502 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004691 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.006269 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004691 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.007242 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.004365 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004172 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007649 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004075 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.010175 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004172 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010797 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009686 | | 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004499 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009686 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.016120 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.006502 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007649 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006423 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010797 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008099 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006082 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006082 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004691 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009686 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006082 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016866 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006438 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.006269 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004492 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004075 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.006388 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004499 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006950 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006813 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.015485 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004114 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (-) 1532 | 0.004208 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005751 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006088 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.015485 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016467 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.017895 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004057 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004497 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.004037 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.004114 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.006176 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.008026 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.007538 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.015485 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004114 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.007143 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.005477 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004720 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.007143 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (-) 1844 | -0.004208 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005751 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006088 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.015485 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.017895 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004057 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004497 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004037 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.004114 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016467 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004720 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.005477 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.008026 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.006176 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.007538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.004012 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2019320449866768 Iter. 1: Coupled cluster CC3 energy : -460.2051649417746262 Iter. 2: Coupled cluster CC3 energy : -460.2055185762050087 Iter. 3: Coupled cluster CC3 energy : -460.2057503945492840 Iter. 4: Coupled cluster CC3 energy : -460.2057697801557765 Iter. 5: Coupled cluster CC3 energy : -460.2057676965638393 Iter. 6: Coupled cluster CC3 energy : -460.2057665719866009 Iter. 7: Coupled cluster CC3 energy : -460.2057663098365197 Iter. 8: Coupled cluster CC3 energy : -460.2057662798337105 Iter. 9: Coupled cluster CC3 energy : -460.2057662885313789 CC3 energy converged to within 0.10D-07 is -460.205766288531 Final 2-norm of the CC vector function: 3.48820987D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0202957847 Total RSTAR energy: -460.2019320450 Total CC3 energy: -460.2057662885 +--------------------------------------------+ ! 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: 2705 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= 0.656336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3495046844 9.5105062494 2 0.5230091592 14.2318031759 3 0.6078103182 16.5393600953 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.856261604168310 @@ 1 2 -459.682757129347692 @@ 1 3 -459.597955970332578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3187 % Double Excitation Contribution : 6.6813 % ||T1||/||T2|| : 3.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.953573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058560 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.188292 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193203 Printed all double excitations greater than 0.051696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9201 % Double Excitation Contribution : 70.0799 % ||T1||/||T2|| : 0.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.489382 | | 1 1 | 1 5 | 33 | | 0.176138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.461583 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.423255 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.423255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.109399 Printed all double excitations greater than 0.167427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6735 % Double Excitation Contribution : 84.3265 % ||T1||/||T2|| : 0.4311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.220730 | | 1 1 | 1 5 | 33 | | 0.252132 | | 1 1 | 2 5 | 34 | | -0.132904 | | 1 1 | 6 5 | 38 | | -0.147291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.598604 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.425450 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.425450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.079180 Printed all double excitations greater than 0.183659 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= 0.607810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349675 9.515146 2 0.524318 14.267412 3 0.608886 16.568631 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= 0.608886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349672 9.515052 2 0.524295 14.266805 3 0.608865 16.568063 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.596901164212454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3392 % Double Excitation Contribution : 6.6608 % ||T1||/||T2|| : 3.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.953671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058383 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.187851 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193224 Printed all double excitations greater than 0.051617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3857 % Double Excitation Contribution : 69.6143 % ||T1||/||T2|| : 0.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.493577 | | 1 1 | 1 5 | 33 | | 0.176612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.463009 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.419338 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.419338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9170 Printed all single excitations greater than 0.110246 Printed all double excitations greater than 0.166870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3481 % Double Excitation Contribution : 84.6519 % ||T1||/||T2|| : 0.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.215119 | | 1 1 | 1 5 | 33 | | 0.250375 | | 1 1 | 2 5 | 34 | | -0.133635 | | 1 1 | 6 5 | 38 | | -0.147067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.597051 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.428113 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.428113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.078353 Printed all double excitations greater than 0.184013 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= 0.524295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349948 9.522560 2 0.526405 14.324207 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= 0.526405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349941 9.522392 2 0.526360 14.322998 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.679405796004403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3703 % Double Excitation Contribution : 6.6297 % ||T1||/||T2|| : 3.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.953816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058038 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.187228 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193257 Printed all double excitations greater than 0.051496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1429 % Double Excitation Contribution : 68.8571 % ||T1||/||T2|| : 0.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.500333 | | 1 1 | 1 5 | 33 | | 0.177342 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.465322 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.412918 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.412918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.111612 Printed all double excitations greater than 0.165960 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350472 9.536822 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350470 9.536787 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.855295816802766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4371 % Double Excitation Contribution : 6.5629 % ||T1||/||T2|| : 3.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.954126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057553 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.185746 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.055115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051236 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.712668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1677663788 4.5651553916 2 0.5866707081 15.9641220424 3 0.7113959352 19.3580681185 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.037999909711914 @@ 1 2 -459.619095580447151 @@ 1 3 -459.494370353316128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5001 % Double Excitation Contribution (+/-): 0.0914 % / 0.4085 % ||T1||/||T2|| : 14.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020148 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017497 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015272 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016242 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018879 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7015 % Double Excitation Contribution (+/-): 0.1224 % / 5.1761 % ||T1||/||T2|| : 4.2277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.931283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.126741 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052754 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057132 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057132 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052754 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057132 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.1345 % / 1.1952 % ||T1||/||T2|| : 8.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.973971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024046 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.073930 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023062 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= 0.711396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167767 4.565163 2 0.586671 15.964120 3 0.711397 19.358090 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.494369543149617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5001 % Double Excitation Contribution (+/-): 0.0914 % / 0.4085 % ||T1||/||T2|| : 14.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020148 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017497 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015272 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016242 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018879 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7015 % Double Excitation Contribution (+/-): 0.1224 % / 5.1761 % ||T1||/||T2|| : 4.2277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.931283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.126741 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052754 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057132 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057132 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052754 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057132 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.1345 % / 1.1952 % ||T1||/||T2|| : 8.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.973971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024046 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.073930 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023062 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= 0.586671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167826 4.566790 2 0.587128 15.976561 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= 0.587128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167826 4.566787 2 0.587128 15.976562 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.618638425729159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5017 % Double Excitation Contribution (+/-): 0.0913 % / 0.4071 % ||T1||/||T2|| : 14.1305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020030 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017454 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015252 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016225 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018857 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7615 % Double Excitation Contribution (+/-): 0.1212 % / 5.1173 % ||T1||/||T2|| : 4.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.931518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.125504 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052702 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056853 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056853 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052702 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056853 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045776 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168006 4.571687 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168006 4.571686 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.037759908011878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5062 % Double Excitation Contribution (+/-): 0.0908 % / 0.4031 % ||T1||/||T2|| : 14.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019718 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017325 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015171 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016168 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018795 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014055 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.677701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1431515190 3.8953509849 2 0.5318992924 14.4737160073 3 0.6686575260 18.1950968436 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.062614769488505 @@ 2 2 -459.673866996102561 @@ 2 3 -459.537108762577532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0303 % Double Excitation Contribution : 13.9697 % ||T1||/||T2|| : 2.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.920556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.322940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185505 Printed all double excitations greater than 0.074752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7979 % Double Excitation Contribution : 88.2021 % ||T1||/||T2|| : 0.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.309921 | | 1 2 | 2 2 | 25 | | -0.092858 | | 1 2 | 6 2 | 29 | | -0.107058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.068696 Printed all double excitations greater than 0.187832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3114 % Double Excitation Contribution : 14.6886 % ||T1||/||T2|| : 2.4100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.917286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.170316 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109749 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.252108 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.101398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184728 Printed all double excitations greater than 0.076652 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= 0.668658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143186 3.896277 2 0.532110 14.479438 3 0.668689 18.195964 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.537076911301199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0438 % Double Excitation Contribution : 13.9562 % ||T1||/||T2|| : 2.4830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.920630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.322743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185520 Printed all double excitations greater than 0.074716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7960 % Double Excitation Contribution : 88.2040 % ||T1||/||T2|| : 0.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.309811 | | 1 2 | 2 2 | 25 | | -0.093066 | | 1 2 | 6 2 | 29 | | -0.107102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.068690 Printed all double excitations greater than 0.187834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3171 % Double Excitation Contribution : 14.6829 % ||T1||/||T2|| : 2.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.917324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.170641 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109771 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.251779 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.101390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184734 Printed all double excitations greater than 0.076637 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= 0.532110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143678 3.909664 2 0.535087 14.560455 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= 0.535087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143668 3.909397 2 0.535025 14.558776 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.670741112523785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2287 % Double Excitation Contribution : 13.7713 % ||T1||/||T2|| : 2.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.921655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.320044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185719 Printed all double excitations greater than 0.074219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7714 % Double Excitation Contribution : 88.2286 % ||T1||/||T2|| : 0.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.308283 | | 1 2 | 2 2 | 25 | | -0.095946 | | 1 2 | 6 2 | 29 | | -0.107794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.068619 Printed all double excitations greater than 0.187860 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144864 3.941942 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144860 3.941855 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.060905789226013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6509 % Double Excitation Contribution : 13.3491 % ||T1||/||T2|| : 2.5478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.923986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.313830 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.186173 Printed all double excitations greater than 0.073073 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.669849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1301794313 3.5423625214 2 0.4791895425 13.0394107494 3 0.6626576607 18.0318322052 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.075586857227393 @@ 2 2 -459.726576746065632 @@ 2 3 -459.543108627821880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9693 % Double Excitation Contribution (+/-): 0.1160 % / 2.9147 % ||T1||/||T2|| : 5.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.975466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.145340 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7343 % Double Excitation Contribution (+/-): 1.3879 % / 71.8778 % ||T1||/||T2|| : 0.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.452735 | | 1 2 | 2 2 | 25 | | -0.114378 | | 1 2 | 6 2 | 29 | | -0.204695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.103410 Printed all double excitations greater than 0.171191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8970 % Double Excitation Contribution (+/-): 0.5577 % / 3.5453 % ||T1||/||T2|| : 4.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.959763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.072280 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.064121 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.138958 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040512 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= 0.662658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130195 3.542797 2 0.479364 13.044163 3 0.662677 18.032365 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.543089064424578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9717 % Double Excitation Contribution (+/-): 0.1160 % / 2.9123 % ||T1||/||T2|| : 5.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.975480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.145256 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7277 % Double Excitation Contribution (+/-): 1.3886 % / 71.8836 % ||T1||/||T2|| : 0.6040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.452589 | | 1 2 | 2 2 | 25 | | -0.114533 | | 1 2 | 6 2 | 29 | | -0.204762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.103398 Printed all double excitations greater than 0.171198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9010 % Double Excitation Contribution (+/-): 0.5561 % / 3.5428 % ||T1||/||T2|| : 4.8370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.959794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.072357 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.064012 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.138847 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040492 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= 0.479364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130685 3.556116 2 0.483441 13.155090 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= 0.483441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130678 3.555929 2 0.483362 13.152945 Converged root to diff. 0.000079 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.722404444378071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0311 % Double Excitation Contribution (+/-): 0.1152 % / 2.8537 % ||T1||/||T2|| : 5.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.975824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.143377 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5983 % Double Excitation Contribution (+/-): 1.4040 % / 71.9976 % ||T1||/||T2|| : 0.6020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.449396 | | 1 2 | 2 2 | 25 | | -0.118300 | | 1 2 | 6 2 | 29 | | -0.206505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.103147 Printed all double excitations greater than 0.171350 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131477 3.577673 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131477 3.577660 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.074289694870401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1199 % Double Excitation Contribution (+/-): 0.1142 % / 2.7659 % ||T1||/||T2|| : 5.8069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.140524 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033942 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.677701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1431515190 3.8953509849 2 0.5318992924 14.4737160073 3 0.6686575260 18.1950968436 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.062614769488505 @@ 3 2 -459.673866996102561 @@ 3 3 -459.537108762577532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0303 % Double Excitation Contribution : 13.9697 % ||T1||/||T2|| : 2.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.920556 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.322940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185505 Printed all double excitations greater than 0.074752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7979 % Double Excitation Contribution : 88.2021 % ||T1||/||T2|| : 0.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.309921 | | 1 3 | 2 2 | 27 | | -0.092858 | | 1 3 | 6 2 | 31 | | -0.107058 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.068696 Printed all double excitations greater than 0.187832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3114 % Double Excitation Contribution : 14.6886 % ||T1||/||T2|| : 2.4100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.917286 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.170316 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109749 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.252108 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.101398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184728 Printed all double excitations greater than 0.076652 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= 0.668658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143186 3.896277 2 0.532110 14.479438 3 0.668689 18.195964 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.537076911301199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0438 % Double Excitation Contribution : 13.9562 % ||T1||/||T2|| : 2.4830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.920630 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.322743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185520 Printed all double excitations greater than 0.074716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7960 % Double Excitation Contribution : 88.2040 % ||T1||/||T2|| : 0.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.309811 | | 1 3 | 2 2 | 27 | | -0.093066 | | 1 3 | 6 2 | 31 | | -0.107102 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.068690 Printed all double excitations greater than 0.187834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3171 % Double Excitation Contribution : 14.6829 % ||T1||/||T2|| : 2.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.917324 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.170641 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109771 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.251779 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.101390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.184734 Printed all double excitations greater than 0.076637 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= 0.532110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143678 3.909664 2 0.535087 14.560455 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= 0.535087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143668 3.909397 2 0.535025 14.558776 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.670741112523785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2287 % Double Excitation Contribution : 13.7713 % ||T1||/||T2|| : 2.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.921655 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.320044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185719 Printed all double excitations greater than 0.074219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7714 % Double Excitation Contribution : 88.2286 % ||T1||/||T2|| : 0.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.308283 | | 1 3 | 2 2 | 27 | | -0.095946 | | 1 3 | 6 2 | 31 | | -0.107794 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.068619 Printed all double excitations greater than 0.187860 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144864 3.941942 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144860 3.941855 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.060905789226013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6509 % Double Excitation Contribution : 13.3491 % ||T1||/||T2|| : 2.5478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.923986 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.313830 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.186173 Printed all double excitations greater than 0.073073 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.669849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1301794313 3.5423625214 2 0.4791895425 13.0394107494 3 0.6626576607 18.0318322052 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.075586857227393 @@ 3 2 -459.726576746065632 @@ 3 3 -459.543108627821880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9693 % Double Excitation Contribution (+/-): 0.1160 % / 2.9147 % ||T1||/||T2|| : 5.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.975466 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.145340 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7343 % Double Excitation Contribution (+/-): 1.3879 % / 71.8778 % ||T1||/||T2|| : 0.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.452735 | | 1 3 | 2 2 | 27 | | -0.114378 | | 1 3 | 6 2 | 31 | | -0.204695 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.103410 Printed all double excitations greater than 0.171191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8970 % Double Excitation Contribution (+/-): 0.5577 % / 3.5453 % ||T1||/||T2|| : 4.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.959763 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.072280 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.064121 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.138958 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040512 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= 0.662658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130195 3.542797 2 0.479364 13.044163 3 0.662677 18.032365 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.543089064424578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9717 % Double Excitation Contribution (+/-): 0.1160 % / 2.9123 % ||T1||/||T2|| : 5.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.975480 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.145256 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7277 % Double Excitation Contribution (+/-): 1.3886 % / 71.8836 % ||T1||/||T2|| : 0.6040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.452589 | | 1 3 | 2 2 | 27 | | -0.114533 | | 1 3 | 6 2 | 31 | | -0.204762 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.103398 Printed all double excitations greater than 0.171198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9010 % Double Excitation Contribution (+/-): 0.5561 % / 3.5428 % ||T1||/||T2|| : 4.8370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.959794 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.072357 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.064012 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.138847 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040492 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= 0.479364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130685 3.556116 2 0.483441 13.155090 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= 0.483441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130678 3.555929 2 0.483362 13.152945 Converged root to diff. 0.000079 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.722404444378071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0311 % Double Excitation Contribution (+/-): 0.1152 % / 2.8537 % ||T1||/||T2|| : 5.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.975824 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.143377 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5983 % Double Excitation Contribution (+/-): 1.4040 % / 71.9976 % ||T1||/||T2|| : 0.6020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.449396 | | 1 3 | 2 2 | 27 | | -0.118300 | | 1 3 | 6 2 | 31 | | -0.206505 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.103147 Printed all double excitations greater than 0.171350 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131477 3.577673 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131477 3.577660 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.074289694870401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1199 % Double Excitation Contribution (+/-): 0.1142 % / 2.7659 % ||T1||/||T2|| : 5.8069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976336 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.140524 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033942 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.843999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5115170327 13.9190865070 2 0.8382605109 22.8102288297 3 0.8412079999 22.8904340868 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.694249255821376 @@ 4 2 -459.367505777648944 @@ 4 3 -459.364558288593400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1214 % Double Excitation Contribution : 99.8786 % ||T1||/||T2|| : 0.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.016045 | | 2 3 | 2 2 | 16 | | 0.018667 | | 3 2 | 1 2 | 9 | | 0.016045 | | 3 2 | 2 2 | 10 | | 0.018667 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.006970 Printed all double excitations greater than 0.199879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3133 % Double Excitation Contribution : 3.6867 % ||T1||/||T2|| : 5.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693943 | | 3 2 | 1 2 | 9 | | 0.693943 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2934 % Double Excitation Contribution : 3.7066 % ||T1||/||T2|| : 5.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693814 | | 3 2 | 1 2 | 9 | | 0.693814 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038658 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040098 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040098 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038658 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042670 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038505 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= 0.841208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511685 13.923670 2 0.838263 22.810294 3 0.841211 22.890519 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.364555160691282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1216 % Double Excitation Contribution : 99.8784 % ||T1||/||T2|| : 0.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.016065 | | 2 3 | 2 2 | 16 | | 0.018666 | | 3 2 | 1 2 | 9 | | 0.016065 | | 3 2 | 2 2 | 10 | | 0.018666 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.006973 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3133 % Double Excitation Contribution : 3.6867 % ||T1||/||T2|| : 5.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693943 | | 3 2 | 1 2 | 9 | | 0.693943 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2933 % Double Excitation Contribution : 3.7067 % ||T1||/||T2|| : 5.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693814 | | 3 2 | 1 2 | 9 | | 0.693814 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038658 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040098 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040098 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038658 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042670 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038505 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= 0.838263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511863 13.928489 2 0.838265 22.810362 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.367500870260301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1217 % Double Excitation Contribution : 99.8783 % ||T1||/||T2|| : 0.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.016075 | | 2 3 | 2 2 | 16 | | 0.018671 | | 3 2 | 1 2 | 9 | | 0.016075 | | 3 2 | 2 2 | 10 | | 0.018671 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.006976 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3133 % Double Excitation Contribution : 3.6867 % ||T1||/||T2|| : 5.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693943 | | 3 2 | 1 2 | 9 | | 0.693943 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038402 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528154 14.371791 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527470 14.353176 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527499 14.353967 Converged root to diff. -0.000029 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.678267697659862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1394 % Double Excitation Contribution : 99.8606 % ||T1||/||T2|| : 0.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.017962 | | 2 3 | 2 2 | 16 | | 0.019308 | | 3 2 | 1 2 | 9 | | 0.017962 | | 3 2 | 2 2 | 10 | | 0.019308 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.968574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.007467 Printed all double excitations greater than 0.199861 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.843504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4548346207 12.3766796165 2 0.8028706161 21.8472208055 3 0.8406675738 22.8757283448 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.750931667808914 @@ 4 2 -459.402895672435079 @@ 4 3 -459.365098714685018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3397 % Double Excitation Contribution (+/-): 0.1748 % / 99.4855 % ||T1||/||T2|| : 0.0584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.027129 | | 2 3 | 2 2 | 16 | | -0.031024 | | 3 2 | 1 2 | 9 | | 0.027129 | | 3 2 | 2 2 | 10 | | 0.031024 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.969325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.011657 Printed all double excitations greater than 0.199660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1220 % Double Excitation Contribution (+/-): 0.1047 % / 0.7733 % ||T1||/||T2|| : 10.6254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702813 | | 3 2 | 1 2 | 9 | | 0.702813 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019406 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022380 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019406 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022380 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020315 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8008 % Double Excitation Contribution (+/-): 0.1656 % / 1.0335 % ||T1||/||T2|| : 9.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702824 | | 3 2 | 1 2 | 9 | | -0.702824 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.022842 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022842 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021901 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= 0.840668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455012 12.381509 2 0.802872 21.847270 3 0.840670 22.875786 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.365096602091569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3403 % Double Excitation Contribution (+/-): 0.1749 % / 99.4848 % ||T1||/||T2|| : 0.0584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.027163 | | 2 3 | 2 2 | 16 | | -0.031040 | | 3 2 | 1 2 | 9 | | 0.027163 | | 3 2 | 2 2 | 10 | | 0.031040 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.969302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.011667 Printed all double excitations greater than 0.199659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1220 % Double Excitation Contribution (+/-): 0.1047 % / 0.7733 % ||T1||/||T2|| : 10.6254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702813 | | 3 2 | 1 2 | 9 | | 0.702813 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019406 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022380 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019406 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022380 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020315 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8008 % Double Excitation Contribution (+/-): 0.1656 % / 1.0336 % ||T1||/||T2|| : 9.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702823 | | 3 2 | 1 2 | 9 | | -0.702823 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.022842 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022842 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021902 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= 0.802872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457315 12.444167 2 0.802910 21.848297 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.402856105672868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3471 % Double Excitation Contribution (+/-): 0.1761 % / 99.4768 % ||T1||/||T2|| : 0.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.027591 | | 2 3 | 2 2 | 16 | | -0.031209 | | 3 2 | 1 2 | 9 | | 0.027591 | | 3 2 | 2 2 | 10 | | 0.031209 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.968949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.011783 Printed all double excitations greater than 0.199653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.1045 % / 0.7725 % ||T1||/||T2|| : 10.6310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702816 | | 3 2 | 1 2 | 9 | | 0.702816 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019399 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022356 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019399 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022356 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020305 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018730 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474262 12.905334 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473570 12.886482 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473598 12.887257 Converged root to diff. -0.000028 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.732168295856184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4024 % Double Excitation Contribution (+/-): 0.1847 % / 99.4130 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.031061 | | 2 3 | 2 2 | 16 | | -0.032355 | | 3 2 | 1 2 | 9 | | 0.031061 | | 3 2 | 2 2 | 10 | | 0.032355 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.966477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.012687 Printed all double excitations greater than 0.199597 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0202957847 Total MP2 energy: -460.1825944939 Total CC2 energy: -460.1836956586 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3562050 | 9.69283 | 78177.954 | 97.62 | | ^1A1 | 2 | 0.6799307 | 18.50185 | 149227.532 | 88.94 | | ^1A1 | 3 | 0.7967529 | 21.68075 | 174867.055 | 94.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1632255 | 4.44159 | 35823.851 | 99.66 | | ^3A1 | 2 | 0.6277764 | 17.08266 | 137780.984 | 98.60 | | ^3A1 | 3 | 0.7129369 | 19.40000 | 156471.566 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611079 | 4.38397 | 35359.106 | 95.50 | | ^1B1 | 2 | 0.6756090 | 18.38426 | 148279.034 | 93.16 | | ^1B1 | 3 | 0.8224200 | 22.37919 | 180500.326 | 97.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1406746 | 3.82795 | 30874.502 | 98.96 | | ^3B1 | 2 | 0.6682132 | 18.18301 | 146655.842 | 97.76 | | ^3B1 | 3 | 0.7841217 | 21.33704 | 172094.816 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611079 | 4.38397 | 35359.106 | 95.50 | | ^1B2 | 2 | 0.6756090 | 18.38426 | 148279.034 | 93.16 | | ^1B2 | 3 | 0.8224200 | 22.37919 | 180500.326 | 97.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1406746 | 3.82795 | 30874.502 | 98.96 | | ^3B2 | 2 | 0.6682132 | 18.18301 | 146655.842 | 97.76 | | ^3B2 | 3 | 0.7841217 | 21.33704 | 172094.816 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8491667 | 23.10700 | 186370.549 | 98.44 | | ^1A2 | 2 | 0.8499816 | 23.12918 | 186549.395 | 98.14 | | ^1A2 | 3 | 0.9632648 | 26.21177 | 211412.185 | 28.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8111818 | 22.07338 | 178033.816 | 99.60 | | ^3A2 | 2 | 0.8521007 | 23.18684 | 187014.492 | 99.46 | | ^3A2 | 3 | 0.9306641 | 25.32466 | 204257.154 | 99.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8274906877 2 ^1A1 -459.5037649885 3 ^1A1 -459.3869427221 1 ^3A1 -460.0204701839 2 ^3A1 -459.5559193004 3 ^3A1 -459.4707587377 1 ^1B1 -460.0225877181 2 ^1B1 -459.5080866633 3 ^1B1 -459.3612756509 1 ^3B1 -460.0430210768 2 ^3B1 -459.5154824699 3 ^3B1 -459.3995739748 1 ^1B2 -460.0225877181 2 ^1B2 -459.5080866633 3 ^1B2 -459.3612756509 1 ^3B2 -460.0430210768 2 ^3B2 -459.5154824699 3 ^3B2 -459.3995739748 1 ^1A2 -459.3345289468 2 ^1A2 -459.3337140675 3 ^1A2 -459.2204308599 1 ^3A2 -459.3725138969 2 ^3A2 -459.3315949289 3 ^3A2 -459.2530315774 Total SCF energy: -460.0202957847 Total RSTAR energy: -460.1836956586 Total CCSD energy: -460.2019320450 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3547778 | 9.65400 | 77864.731 | 94.37 | | ^1A1 | 2 | 0.5699543 | 15.50925 | 125090.508 | 51.38 | | ^1A1 | 3 | 0.6563362 | 17.85982 | 144049.147 | 15.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1668152 | 4.53927 | 36611.698 | 99.53 | | ^3A1 | 2 | 0.5926759 | 16.12753 | 130077.320 | 95.69 | | ^3A1 | 3 | 0.7126677 | 19.39267 | 156412.480 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1504901 | 4.09504 | 33028.757 | 88.96 | | ^1B1 | 2 | 0.5847014 | 15.91053 | 128327.125 | 12.10 | | ^1B1 | 3 | 0.6777008 | 18.44118 | 148738.138 | 84.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1353506 | 3.68308 | 29706.016 | 97.64 | | ^3B1 | 2 | 0.5338891 | 14.52786 | 117175.111 | 25.35 | | ^3B1 | 3 | 0.6698488 | 18.22751 | 147014.821 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1504901 | 4.09504 | 33028.757 | 88.96 | | ^1B2 | 2 | 0.5847014 | 15.91053 | 128327.125 | 12.10 | | ^1B2 | 3 | 0.6777008 | 18.44118 | 148738.138 | 84.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1353506 | 3.68308 | 29706.016 | 97.64 | | ^3B2 | 2 | 0.5338891 | 14.52786 | 117175.111 | 25.35 | | ^3B2 | 3 | 0.6698488 | 18.22751 | 147014.821 | 96.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6176813 | 16.80796 | 135565.365 | 0.32 | | ^1A2 | 2 | 0.8408155 | 22.87975 | 184537.675 | 96.66 | | ^1A2 | 3 | 0.8439991 | 22.96638 | 185236.396 | 96.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5620285 | 15.29357 | 123350.989 | 0.92 | | ^3A2 | 2 | 0.8056075 | 21.92170 | 176810.410 | 99.24 | | ^3A2 | 3 | 0.8435039 | 22.95291 | 185127.702 | 98.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8471542235 2 ^1A1 -459.6319777499 3 ^1A1 -459.5455958308 1 ^3A1 -460.0351168749 2 ^3A1 -459.6092561613 3 ^3A1 -459.4892643401 1 ^1B1 -460.0514419526 2 ^1B1 -459.6172306361 3 ^1B1 -459.5242312182 1 ^3B1 -460.0665814757 2 ^3B1 -459.6680429511 3 ^3B1 -459.5320832261 1 ^1B2 -460.0514419526 2 ^1B2 -459.6172306361 3 ^1B2 -459.5242312182 1 ^3B2 -460.0665814757 2 ^3B2 -459.6680429511 3 ^3B2 -459.5320832261 1 ^1A2 -459.5842507886 2 ^1A2 -459.3611165219 3 ^1A2 -459.3579329156 1 ^3A2 -459.6399035795 2 ^3A2 -459.3963245323 3 ^3A2 -459.3584281613 Total SCF energy: -460.0202957847 Total RSTAR energy: -460.2019320450 Total CC3 energy: -460.2057662885 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3504705 | 9.53679 | 76919.377 | 93.44 | | ^1A1 | 2 | 0.5263605 | 14.32300 | 115522.774 | 31.14 | | ^1A1 | 3 | 0.6088651 | 16.56806 | 133630.447 | 15.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1680064 | 4.57169 | 36873.138 | 99.51 | | ^3A1 | 2 | 0.5871279 | 15.97656 | 128859.670 | 94.76 | | ^3A1 | 3 | 0.7113967 | 19.35809 | 156133.537 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1448605 | 3.94185 | 31793.204 | 86.65 | | ^1B1 | 2 | 0.5350252 | 14.55878 | 117424.452 | 11.77 | | ^1B1 | 3 | 0.6686894 | 18.19596 | 146760.353 | 85.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1314766 | 3.57766 | 28855.777 | 97.12 | | ^3B1 | 2 | 0.4833618 | 13.15294 | 106085.662 | 26.60 | | ^3B1 | 3 | 0.6626772 | 18.03236 | 145440.838 | 95.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1448605 | 3.94185 | 31793.204 | 86.65 | | ^1B2 | 2 | 0.5350252 | 14.55878 | 117424.452 | 11.77 | | ^1B2 | 3 | 0.6686894 | 18.19596 | 146760.353 | 85.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1314766 | 3.57766 | 28855.777 | 97.12 | | ^3B2 | 2 | 0.4833618 | 13.15294 | 106085.662 | 26.60 | | ^3B2 | 3 | 0.6626772 | 18.03236 | 145440.838 | 95.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5274986 | 14.35397 | 115772.558 | 0.14 | | ^1A2 | 2 | 0.8382654 | 22.81036 | 183977.992 | 96.31 | | ^1A2 | 3 | 0.8412111 | 22.89052 | 184624.500 | 96.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4735980 | 12.88726 | 103942.744 | 0.40 | | ^3A2 | 2 | 0.8029102 | 21.84830 | 176218.415 | 99.12 | | ^3A2 | 3 | 0.8406697 | 22.87579 | 184505.668 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8552958168 2 ^1A1 -459.6794057960 3 ^1A1 -459.5969011642 1 ^3A1 -460.0377599080 2 ^3A1 -459.6186384257 3 ^3A1 -459.4943695431 1 ^1B1 -460.0609057892 2 ^1B1 -459.6707411125 3 ^1B1 -459.5370769113 1 ^3B1 -460.0742896949 2 ^3B1 -459.7224044444 3 ^3B1 -459.5430890644 1 ^1B2 -460.0609057892 2 ^1B2 -459.6707411125 3 ^1B2 -459.5370769113 1 ^3B2 -460.0742896949 2 ^3B2 -459.7224044444 3 ^3B2 -459.5430890644 1 ^1A2 -459.6782676977 2 ^1A2 -459.3675008703 3 ^1A2 -459.3645551607 1 ^3A2 -459.7321682959 2 ^3A2 -459.4028561057 3 ^3A2 -459.3650966021 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 408.543 123.724 Date and time (Linux) : Thu Jan 16 08:24:01 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 49 seconds Total wall time used in DALTON: 2 minutes 4 seconds Date and time (Linux) : Thu Jan 16 08:24:01 2020 Host name : nazare094.cluster