From 3c0f448b6d3d41ff11331f7eaef634560b1a28e8 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 1 Dec 2024 13:18:00 +0200 Subject: [PATCH 1/5] Changed the Mode, freq check The newer versions of Orca changed the number of spaces between Mode and freq. --- arkane/ess/orca.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arkane/ess/orca.py b/arkane/ess/orca.py index a538f4dea3..346bbd719b 100644 --- a/arkane/ess/orca.py +++ b/arkane/ess/orca.py @@ -215,7 +215,7 @@ def load_conformer(self, symmetry=None, spin_multiplicity=0, optical_isomers=Non if spin_multiplicity == 0 and ' Multiplicity Mult' in line: spin_multiplicity = int(float(line.split()[3])) - if ' Mode freq' in line: + if 'Mode' in line and "freq" in line: frequencies = list() for line_ in log[(i + 2):]: if not line_.strip(): From cd6ee4c70bfc4aad51a51edf3075c1b877f927d3 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 1 Dec 2024 13:18:32 +0200 Subject: [PATCH 2/5] Check of ------ line in orca log The newer version of Orca has them --- arkane/ess/orca.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/arkane/ess/orca.py b/arkane/ess/orca.py index 346bbd719b..90d70c8e74 100644 --- a/arkane/ess/orca.py +++ b/arkane/ess/orca.py @@ -218,6 +218,8 @@ def load_conformer(self, symmetry=None, spin_multiplicity=0, optical_isomers=Non if 'Mode' in line and "freq" in line: frequencies = list() for line_ in log[(i + 2):]: + if "------" in line_: + continue if not line_.strip(): break frequencies.extend([float(line_.split()[1])]) From 1e1dc2862198c4c944f57ee051b8f50b35bf4854 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 1 Dec 2024 13:20:31 +0200 Subject: [PATCH 3/5] Take the first value for inertia of linear rotors The linear rotors require only one value. These inertia modes are [x, x, 0] where x is the intended value. I double checked with Gaussian that the value required is indeed x. Contact me for details. --- arkane/ess/orca.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arkane/ess/orca.py b/arkane/ess/orca.py index 90d70c8e74..a97b78fe44 100644 --- a/arkane/ess/orca.py +++ b/arkane/ess/orca.py @@ -238,7 +238,7 @@ def load_conformer(self, symmetry=None, spin_multiplicity=0, optical_isomers=Non if len(inertia) and not all(i == 0.0 for i in inertia): if any(i == 0.0 for i in inertia): inertia.remove(0.0) - rot.append(LinearRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry)) + rot.append(LinearRotor(inertia=(inertia[0], "amu*angstrom^2"), symmetry=symmetry)) else: rot.append(NonlinearRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry)) From 220e65ef98fa88096a1ab6e48af600b28b974d5d Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 1 Dec 2024 13:22:13 +0200 Subject: [PATCH 4/5] Added a new Orca log for testing --- arkane/data/orca/Freq_new_orca.log | 1709 ++++++++++++++++++++++++++++ 1 file changed, 1709 insertions(+) create mode 100644 arkane/data/orca/Freq_new_orca.log diff --git a/arkane/data/orca/Freq_new_orca.log b/arkane/data/orca/Freq_new_orca.log new file mode 100644 index 0000000000..7c56d03be2 --- /dev/null +++ b/arkane/data/orca/Freq_new_orca.log @@ -0,0 +1,1709 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: aug-cc-pVTZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Analytical Frequencies for this method not available! + ===> : Switching to Numerical Frequencies! + +WARNING: The environment variable RSH_COMMAND is not set! + ===> : All Displacements for the Numerical Hessian or Gradient calculation + will be started on localhost + +WARNING: Numerical Frequencies Analysis needs Gradient calculation + ===> : Will do Numerical Gradient calculation !!! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = input.in +| 1> !rHF ccsd(t) aug-cc-pvtz tightscf +| 2> !Freq +| 3> +| 4> %maxcore 3277 +| 5> %pal # job parallelization settings +| 6> nprocs 20 +| 7> end +| 8> %scf # recommended SCF settings +| 9> MaxIter 500 +| 10> end +| 11> +| 12> +| 13> * xyz 0 1 +| 14> N 1.67752400 -0.09849500 0.08849500 +| 15> O 0.71994800 0.48047800 -0.07157800 +| 16> O -0.88169600 -0.54832600 0.07744200 +| 17> H -1.51577600 0.16634200 -0.09436200 +| 18> * +| 19> +| 20> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.677524 -0.098495 0.088495 + O 0.719948 0.480478 -0.071578 + O -0.881696 -0.548326 0.077442 + H -1.515776 0.166342 -0.094362 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 3.170061 -0.186129 0.167231 + 1 O 8.0000 0 15.999 1.360505 0.907972 -0.135263 + 2 O 8.0000 0 15.999 -1.666164 -1.036186 0.146344 + 3 H 1.0000 0 1.008 -2.864402 0.314341 -0.178318 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.130391479017 0.00000000 0.00000000 + O 2 1 0 1.909426126760 115.05898007 0.00000000 + H 3 2 1 0.970733954820 97.89860434 179.80635352 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.136130319460 0.00000000 0.00000000 + O 2 1 0 3.608292452530 115.05898007 0.00000000 + H 3 2 1 1.834421323508 97.89860434 179.80635352 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type N : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11} + Group 2 Type O : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11} + Group 3 Type H : 6s3p2d contracted to 4s3p2d pattern {3111/111/11} + +Atom 0N basis set group => 1 +Atom 1O basis set group => 2 +Atom 2O basis set group => 2 +Atom 3H basis set group => 3 + + + ************************************************************ + * Program running with 20 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 4 +Number of basis functions ... 179 +Number of shells ... 69 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 69 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 51 +Organizing shell pair data ... done ( 1.3 sec) +Shell pair information +Total number of shell pairs ... 2415 +Shell pairs after pre-screening ... 2193 +Total number of primitive shell pairs ... 3015 +Primitive shell pairs kept ... 2646 + la=0 lb=0: 545 shell pairs + la=1 lb=0: 523 shell pairs + la=1 lb=1: 120 shell pairs + la=2 lb=0: 380 shell pairs + la=2 lb=1: 165 shell pairs + la=2 lb=2: 66 shell pairs + la=3 lb=0: 217 shell pairs + la=3 lb=1: 90 shell pairs + la=3 lb=2: 66 shell pairs + la=3 lb=3: 21 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 62.747122624982 Eh + +SHARK setup successfully completed in 1.8 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 17.6 MB + + + ************************************************************ + * Program running with 20 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... input + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 24 + Basis Dimension Dim .... 161 + Nuclear Repulsion ENuc .... 62.7471226250 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 500 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.001e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +Time for model grid setup = 0.027 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -204.3147939758 0.000000000000 0.04295478 0.00134838 0.5069765 0.7000 + 1 -204.4338656668 -0.119071691050 0.02882988 0.00093839 0.2422953 0.7000 + ***Turning on DIIS*** + 2 -204.4834718013 -0.049606134475 0.01413642 0.00047966 0.1158219 0.7000 + 3 -204.5791469718 -0.095675170540 0.03402848 0.00090809 0.0891009 0.0000 + 4 -204.5706267218 0.008520250063 0.00695951 0.00023844 0.0188693 0.0000 + 5 -204.5872861390 -0.016659417220 0.00566114 0.00017670 0.0175627 0.0000 + 6 -204.5720895467 0.015196592311 0.00680122 0.00020131 0.0105932 0.0000 + 7 -204.5796851245 -0.007595577831 0.00612119 0.00021174 0.0085319 0.0000 + 8 -204.5922499841 -0.012564859618 0.00425728 0.00013430 0.0038098 0.0000 + 9 -204.5883641128 0.003885871292 0.00250581 0.00009638 0.0023355 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 10 -204.59582577 -0.0074616585 0.002412 0.002412 0.001011 0.000041 + *** Restarting incremental Fock matrix formation *** + 11 -204.59663226 -0.0008064915 0.000832 0.002239 0.000493 0.000022 + 12 -204.59663821 -0.0000059458 0.000274 0.002139 0.000585 0.000029 + 13 -204.59664217 -0.0000039635 0.000173 0.000143 0.000227 0.000007 + 14 -204.59664280 -0.0000006252 0.000096 0.000145 0.000131 0.000004 + 15 -204.59664294 -0.0000001408 0.000057 0.000078 0.000074 0.000002 + 16 -204.59664297 -0.0000000358 0.000041 0.000043 0.000025 0.000001 + 17 -204.59664299 -0.0000000117 0.000015 0.000036 0.000021 0.000001 + 18 -204.59664299 -0.0000000031 0.000004 0.000011 0.000006 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -204.59664299 Eh -5567.35769 eV + +Components: +Nuclear Repulsion : 62.74712262 Eh 1707.43601 eV +Electronic Energy : -267.34376561 Eh -7274.79371 eV +One Electron Energy: -404.93892124 Eh -11018.94824 eV +Two Electron Energy: 137.59515563 Eh 3744.15453 eV + +Virial components: +Potential Energy : -408.60965527 Eh -11118.83399 eV +Kinetic Energy : 204.01301228 Eh 5551.47630 eV +Virial Ratio : 2.00286075 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.4683e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4575e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.1504e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.4752e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8325e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.863224 -567.7172 + 1 2.0000 -20.525336 -558.5228 + 2 2.0000 -15.816969 -430.4016 + 3 2.0000 -1.721937 -46.8563 + 4 2.0000 -1.239268 -33.7222 + 5 2.0000 -1.014926 -27.6175 + 6 2.0000 -0.780512 -21.2388 + 7 2.0000 -0.770437 -20.9646 + 8 2.0000 -0.767177 -20.8760 + 9 2.0000 -0.570515 -15.5245 + 10 2.0000 -0.444211 -12.0876 + 11 2.0000 -0.359793 -9.7905 + 12 0.0000 0.011734 0.3193 + 13 0.0000 0.021734 0.5914 + 14 0.0000 0.041971 1.1421 + 15 0.0000 0.088955 2.4206 + 16 0.0000 0.095791 2.6066 + 17 0.0000 0.125349 3.4109 + 18 0.0000 0.147855 4.0233 + 19 0.0000 0.160392 4.3645 + 20 0.0000 0.188339 5.1250 + 21 0.0000 0.192164 5.2290 + 22 0.0000 0.205416 5.5897 + 23 0.0000 0.209504 5.7009 + 24 0.0000 0.232536 6.3276 + 25 0.0000 0.269313 7.3284 + 26 0.0000 0.316506 8.6126 + 27 0.0000 0.330019 8.9803 + 28 0.0000 0.364681 9.9235 + 29 0.0000 0.388927 10.5832 + 30 0.0000 0.443872 12.0784 + 31 0.0000 0.466947 12.7063 + 32 0.0000 0.497792 13.5456 + 33 0.0000 0.499318 13.5871 + 34 0.0000 0.543812 14.7979 + 35 0.0000 0.560586 15.2543 + 36 0.0000 0.612516 16.6674 + 37 0.0000 0.647668 17.6240 + 38 0.0000 0.672542 18.3008 + 39 0.0000 0.699210 19.0265 + 40 0.0000 0.712358 19.3842 + 41 0.0000 0.736357 20.0373 + 42 0.0000 0.743313 20.2266 + 43 0.0000 0.777099 21.1459 + 44 0.0000 0.806808 21.9544 + 45 0.0000 0.839070 22.8323 + 46 0.0000 0.855055 23.2672 + 47 0.0000 0.883531 24.0421 + 48 0.0000 0.916421 24.9371 + 49 0.0000 0.950426 25.8624 + 50 0.0000 0.968032 26.3415 + 51 0.0000 0.972025 26.4501 + 52 0.0000 1.018946 27.7269 + 53 0.0000 1.045942 28.4615 + 54 0.0000 1.048558 28.5327 + 55 0.0000 1.058152 28.7938 + 56 0.0000 1.148624 31.2557 + 57 0.0000 1.153547 31.3896 + 58 0.0000 1.205954 32.8157 + 59 0.0000 1.264583 34.4111 + 60 0.0000 1.357598 36.9421 + 61 0.0000 1.419136 38.6167 + 62 0.0000 1.421030 38.6682 + 63 0.0000 1.475639 40.1542 + 64 0.0000 1.495236 40.6875 + 65 0.0000 1.510883 41.1132 + 66 0.0000 1.538566 41.8665 + 67 0.0000 1.577526 42.9267 + 68 0.0000 1.583491 43.0890 + 69 0.0000 1.623460 44.1766 + 70 0.0000 1.639552 44.6145 + 71 0.0000 1.704786 46.3896 + 72 0.0000 1.737630 47.2833 + 73 0.0000 1.753698 47.7205 + 74 0.0000 1.890459 51.4420 + 75 0.0000 1.924074 52.3567 + 76 0.0000 1.934653 52.6446 + 77 0.0000 1.967603 53.5412 + 78 0.0000 2.008148 54.6445 + 79 0.0000 2.077650 56.5357 + 80 0.0000 2.187225 59.5174 + 81 0.0000 2.200591 59.8811 + 82 0.0000 2.203809 59.9687 + 83 0.0000 2.314842 62.9901 + 84 0.0000 2.341893 63.7262 + 85 0.0000 2.370615 64.5077 + 86 0.0000 2.371851 64.5413 + 87 0.0000 2.423164 65.9376 + 88 0.0000 2.440403 66.4067 + 89 0.0000 2.505346 68.1739 + 90 0.0000 2.544131 69.2293 + 91 0.0000 2.572153 69.9919 + 92 0.0000 2.634262 71.6819 + 93 0.0000 2.644619 71.9638 + 94 0.0000 2.697199 73.3945 + 95 0.0000 2.743257 74.6478 + 96 0.0000 2.800919 76.2169 + 97 0.0000 2.843246 77.3686 + 98 0.0000 2.844505 77.4029 + 99 0.0000 2.922338 79.5208 + 100 0.0000 2.991396 81.4000 + 101 0.0000 3.079110 83.7868 + 102 0.0000 3.364596 91.5553 + 103 0.0000 3.481457 94.7353 + 104 0.0000 3.671274 99.9004 + 105 0.0000 3.756328 102.2149 + 106 0.0000 3.882116 105.6378 + 107 0.0000 4.176005 113.6349 + 108 0.0000 4.214139 114.6726 + 109 0.0000 4.249486 115.6344 + 110 0.0000 4.353453 118.4635 + 111 0.0000 4.409069 119.9769 + 112 0.0000 4.519385 122.9787 + 113 0.0000 4.520571 123.0110 + 114 0.0000 4.577631 124.5637 + 115 0.0000 4.666287 126.9761 + 116 0.0000 4.773842 129.9028 + 117 0.0000 4.812865 130.9647 + 118 0.0000 4.838743 131.6689 + 119 0.0000 4.848954 131.9468 + 120 0.0000 4.878142 132.7410 + 121 0.0000 4.994970 135.9200 + 122 0.0000 5.029464 136.8587 + 123 0.0000 5.039922 137.1432 + 124 0.0000 5.057854 137.6312 + 125 0.0000 5.203063 141.5826 + 126 0.0000 5.247247 142.7848 + 127 0.0000 5.302814 144.2969 + 128 0.0000 5.387160 146.5921 + 129 0.0000 5.500173 149.6673 + 130 0.0000 5.653623 153.8429 + 131 0.0000 5.657265 153.9420 + 132 0.0000 5.761331 156.7738 + 133 0.0000 6.337526 172.4529 + 134 0.0000 6.513046 177.2290 + 135 0.0000 6.542629 178.0340 + 136 0.0000 6.695069 182.1821 + 137 0.0000 6.728598 183.0945 + 138 0.0000 6.780677 184.5116 + 139 0.0000 6.811088 185.3391 + 140 0.0000 6.841582 186.1689 + 141 0.0000 6.949835 189.1146 + 142 0.0000 6.966159 189.5588 + 143 0.0000 7.018703 190.9886 + 144 0.0000 7.216017 196.3578 + 145 0.0000 7.224805 196.5969 + 146 0.0000 7.273141 197.9122 + 147 0.0000 7.320877 199.2112 + 148 0.0000 7.339032 199.7052 + 149 0.0000 7.353566 200.1007 + 150 0.0000 7.362587 200.3462 + 151 0.0000 7.426128 202.0752 + 152 0.0000 7.463336 203.0877 + 153 0.0000 7.560185 205.7231 + 154 0.0000 7.635142 207.7628 + 155 0.0000 7.660337 208.4484 + 156 0.0000 7.954674 216.4577 + 157 0.0000 8.364573 227.6116 + 158 0.0000 14.068670 382.8280 + 159 0.0000 14.292761 388.9258 + 160 0.0000 16.755828 455.9493 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : 0.277777 + 1 O : 0.137821 + 2 O : -0.636909 + 3 H : 0.221312 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.919764 s : 3.919764 + pz : 0.531425 p : 2.721672 + px : 0.997159 + py : 1.193088 + dz2 : 0.004052 d : 0.067464 + dxz : 0.019725 + dyz : 0.008223 + dx2y2 : 0.019948 + dxy : 0.015516 + f0 : 0.000889 f : 0.013323 + f+1 : 0.000938 + f-1 : 0.000499 + f+2 : 0.000794 + f-2 : 0.002701 + f+3 : 0.004263 + f-3 : 0.003239 + 1 O s : 3.778922 s : 3.778922 + pz : 1.434499 p : 3.929471 + px : 1.151801 + py : 1.343171 + dz2 : 0.009148 d : 0.139323 + dxz : 0.027834 + dyz : 0.008160 + dx2y2 : 0.054979 + dxy : 0.039202 + f0 : 0.001009 f : 0.014464 + f+1 : 0.001147 + f-1 : 0.000445 + f+2 : 0.000635 + f-2 : 0.002419 + f+3 : 0.006318 + f-3 : 0.002491 + 2 O s : 3.943322 s : 3.943322 + pz : 1.904813 p : 4.678689 + px : 1.336295 + py : 1.437581 + dz2 : 0.002773 d : 0.011853 + dxz : -0.000626 + dyz : 0.001763 + dx2y2 : -0.000871 + dxy : 0.008814 + f0 : 0.000287 f : 0.003044 + f+1 : 0.000681 + f-1 : 0.000428 + f+2 : 0.000017 + f-2 : 0.000249 + f+3 : 0.000412 + f-3 : 0.000971 + 3 H s : 0.665793 s : 0.665793 + pz : 0.048901 p : 0.098108 + px : 0.027453 + py : 0.021754 + dz2 : 0.000114 d : 0.014787 + dxz : 0.003583 + dyz : 0.004460 + dx2y2 : 0.006765 + dxy : -0.000136 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.176251 + 1 O : 0.175220 + 2 O : 0.408152 + 3 H : -0.759623 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.259755 s : 3.259755 + pz : 0.569777 p : 2.888987 + px : 1.180887 + py : 1.138323 + dz2 : 0.050779 d : 0.452048 + dxz : 0.085838 + dyz : 0.034324 + dx2y2 : 0.123136 + dxy : 0.157971 + f0 : 0.023286 f : 0.222959 + f+1 : 0.025021 + f-1 : 0.012094 + f+2 : 0.011324 + f-2 : 0.036602 + f+3 : 0.062050 + f-3 : 0.052581 + 1 O s : 3.287323 s : 3.287323 + pz : 1.224676 p : 3.802972 + px : 1.303839 + py : 1.274457 + dz2 : 0.063351 d : 0.581344 + dxz : 0.066828 + dyz : 0.018961 + dx2y2 : 0.203277 + dxy : 0.228926 + f0 : 0.007742 f : 0.153141 + f+1 : 0.014878 + f-1 : 0.006103 + f+2 : 0.004487 + f-2 : 0.019238 + f+3 : 0.061980 + f-3 : 0.038713 + 2 O s : 3.273531 s : 3.273531 + pz : 1.588390 p : 4.160841 + px : 1.200786 + py : 1.371664 + dz2 : 0.025707 d : 0.126662 + dxz : 0.010688 + dyz : 0.005714 + dx2y2 : 0.021346 + dxy : 0.063206 + f0 : 0.001893 f : 0.030814 + f+1 : 0.005297 + f-1 : 0.002662 + f+2 : 0.000559 + f-2 : 0.002883 + f+3 : 0.006900 + f-3 : 0.010621 + 3 H s : 0.686971 s : 0.686971 + pz : 0.207776 p : 0.665455 + px : 0.206187 + py : 0.251491 + dz2 : 0.044144 d : 0.407197 + dxz : 0.063144 + dyz : 0.077917 + dx2y2 : 0.114610 + dxy : 0.107382 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 6.7222 7.0000 0.2778 2.4010 2.4010 0.0000 + 1 O 7.8622 8.0000 0.1378 2.5395 2.5395 0.0000 + 2 O 8.6369 8.0000 -0.6369 1.7907 1.7907 0.0000 + 3 H 0.7787 1.0000 0.2213 1.0120 1.0120 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-O ) : 2.0746 B( 0-N , 2-O ) : 0.3229 B( 1-O , 2-O ) : 0.4621 +B( 2-O , 3-H ) : 1.0057 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 45 sec + +Total time .... 45.495 sec +Sum of individual times .... 31.448 sec ( 69.1%) + +Fock matrix formation .... 30.926 sec ( 68.0%) +Diagonalization .... 0.090 sec ( 0.2%) +Density matrix formation .... 0.009 sec ( 0.0%) +Population analysis .... 0.256 sec ( 0.6%) +Initial guess .... 0.019 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.068 sec ( 0.1%) +SOSCF solution .... 0.053 sec ( 0.1%) + +Maximum memory used throughout the entire SCF-calculation: 227.6 MB + + + ************************************************************ + * Program running with 20 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +-------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +-------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 1638.00 MB +Memory needed for S+T ... 22.87 MB +Memory needed for J+K ... 45.83 MB +Memory needed for DIIS ... 320.13 MB +Memory needed for 3-ext ... 227.14 MB +Memory needed for 4-ext ... 1892.82 MB +Memory needed for triples ... 126.19 MB + -> Final InCoreLevel ... 4 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... RHF + Internal Orbitals: 3 ... 11 ( 9 MO's/ 18 electrons) + Virtual Orbitals: 12 ... 160 (149 MO's ) +Number of AO's ... 161 +Number of electrons ... 24 +Number of correlated electrons ... 18 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 1638 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... NO + + +Initializing the integral package ... done +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.423 sec +Reference energy ... -204.596642989 +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... one-operator +Dimension of the basis ... 161 +Number of internal MOs ... 158 (3-160) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 13041 +Total Number of distinct AO pairs ... 13041 +Memory devoted for trafo ... 1638.0 MB +Max. Number of MO pairs treated together ... 16463 +Max. Number of MOs treated per batch ... 102 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 251940 b 0 skpd 0.039 s ( 0.000 ms/b) +: : 377910 b 0 skpd 0.069 s ( 0.000 ms/b) +: 277134 b 0 skpd 0.083 s ( 0.000 ms/b) +: 151164 b 0 skpd 0.077 s ( 0.001 ms/b) + 159120 b 0 skpd 0.052 s ( 0.000 ms/b) +: 218790 b 0 skpd 0.124 s ( 0.001 ms/b) +: 119340 b 0 skpd 0.116 s ( 0.001 ms/b) +: 87516 b 0 skpd 0.086 s ( 0.001 ms/b) +: 87516 b 0 skpd 0.142 s ( 0.002 ms/b) +: 27846 b 0 skpd 0.097 s ( 0.003 ms/b) +Closing buffer AOJ ( 1.22 GB; CompressionRatio= 1.00) +Collecting buffer AOJ + ... done with AO integral generation +Number of MO pairs included in the trafo ... 12561 + ... Now sorting integrals +IBATCH = 1 of 1 +Closing buffer JAO ( 1.22 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 1.619 sec +AO-integral generation ... 0.502 sec +Half transformation ... 0.385 sec +J-integral sorting ... 0.652 sec + +-------------------------- SECOND HALF TRANSFORMATION -------------------------- +Formation of (pq|rs) ... ok ( 0.511 sec) +Integral sorting ... ok ( 3.677 sec) + +------------------ +CLOSED SHELL GUESS +------------------ + +Initial guess performed in 0.023 sec +E(0) ... -204.596642989 +E(MP2) ... -0.762643967 +Initial E(tot) ... -205.359286956 + ... 0.260593124 +Number of pairs included ... 45 +Total number of pairs ... 45 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1000386 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -205.359286956 -0.762643967 0.000000000 0.035058340 0.56 + *** Turning on DIIS *** + 1 -205.289374374 -0.692731385 0.069912582 0.033709429 0.82 + 2 -205.321309790 -0.724666801 -0.031935416 0.008106169 0.79 + 3 -205.325720095 -0.729077106 -0.004410304 0.007456256 0.83 + 4 -205.328432831 -0.731789842 -0.002712736 0.003991213 0.83 + 5 -205.330092835 -0.733449846 -0.001660004 0.001719208 0.96 + 6 -205.330639023 -0.733996033 -0.000546187 0.001272382 0.99 + 7 -205.330875499 -0.734232510 -0.000236477 0.000722519 0.87 + 8 -205.330920526 -0.734277536 -0.000045027 0.000520742 0.82 + 9 -205.330951353 -0.734308364 -0.000030828 0.000315606 0.85 + 10 -205.330947881 -0.734304892 0.000003473 0.000146296 0.86 + 11 -205.330954713 -0.734311723 -0.000006832 0.000077571 0.83 + 12 -205.330951454 -0.734308464 0.000003259 0.000040339 0.85 + 13 -205.330952095 -0.734309106 -0.000000642 0.000024526 0.86 + 14 -205.330951475 -0.734308486 0.000000620 0.000011569 0.89 + 15 -205.330951618 -0.734308629 -0.000000142 0.000004827 0.86 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -204.596642989 +E(CORR) ... -0.734308629 +E(TOT) ... -205.330951618 +Singles Norm **1/2 ... 0.136997954 +T1 diagnostic ... 0.032290727 + +------------------ +LARGEST AMPLITUDES +------------------ + 11-> 12 11-> 12 0.203089 + 7-> 13 7-> 13 0.085637 + 10-> 13 -1-> -1 0.065442 + 7-> 13 -1-> -1 0.057274 + 11-> 12 -1-> -1 0.050176 + 6-> 12 -1-> -1 0.043699 + 6-> 12 6-> 12 0.042919 + 7-> 13 6-> 12 0.041700 + 11-> 12 11-> 18 0.041362 + 11-> 18 11-> 12 0.041362 + 10-> 17 -1-> -1 0.032284 + 8-> 13 8-> 13 0.031360 + 8-> 12 -1-> -1 0.030755 + 5-> 13 5-> 13 0.030537 + 8-> 12 8-> 12 0.028044 + 7-> 13 7-> 17 0.027168 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +Trace of internal density part = -0.541743807 +Trace of external density part = 0.541743807 +---------------------- +RHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + +Triples Correction (T) ... -0.050343900 +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.050343900 + +Final correlation energy ... -0.784652529 +E(CCSD) ... -205.330951618 +E(CCSD(T)) ... -205.381295518 + +NORM = 1.289640343 sqrt= 1.135623328 +W(HF) = 0.775409986 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... input.mdcip +BaseName (.gbw .S,...) ... input + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : 0.107532 + 1 O : 0.136104 + 2 O : -0.465839 + 3 H : 0.222203 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.954199 s : 3.954199 + pz : 0.705292 p : 2.836647 + px : 0.979216 + py : 1.152138 + dz2 : 0.007641 d : 0.087944 + dxz : 0.021494 + dyz : 0.011812 + dx2y2 : 0.026403 + dxy : 0.020594 + f0 : 0.000672 f : 0.013678 + f+1 : 0.000969 + f-1 : 0.000693 + f+2 : 0.001094 + f-2 : 0.002186 + f+3 : 0.004964 + f-3 : 0.003100 + 1 O s : 3.770194 s : 3.770194 + pz : 1.303219 p : 3.933227 + px : 1.219454 + py : 1.410555 + dz2 : 0.012181 d : 0.145647 + dxz : 0.032601 + dyz : 0.013033 + dx2y2 : 0.050889 + dxy : 0.036943 + f0 : 0.001242 f : 0.014828 + f+1 : 0.001342 + f-1 : 0.000772 + f+2 : 0.001156 + f-2 : 0.002620 + f+3 : 0.005178 + f-3 : 0.002519 + 2 O s : 3.932942 s : 3.932942 + pz : 1.847228 p : 4.477794 + px : 1.265779 + py : 1.364787 + dz2 : 0.009742 d : 0.047554 + dxz : 0.006710 + dyz : 0.008921 + dx2y2 : 0.006784 + dxy : 0.015397 + f0 : 0.000965 f : 0.007549 + f+1 : 0.001300 + f-1 : 0.001068 + f+2 : 0.000645 + f-2 : 0.000908 + f+3 : 0.001107 + f-3 : 0.001555 + 3 H s : 0.666307 s : 0.666307 + pz : 0.059734 p : 0.100315 + px : 0.020894 + py : 0.019687 + dz2 : -0.000112 d : 0.011175 + dxz : 0.003302 + dyz : 0.003363 + dx2y2 : 0.005159 + dxy : -0.000536 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.082994 + 1 O : 0.138660 + 2 O : 0.497174 + 3 H : -0.718827 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.253240 s : 3.253240 + pz : 0.697522 p : 2.964873 + px : 1.159789 + py : 1.107561 + dz2 : 0.053993 d : 0.474315 + dxz : 0.080032 + dyz : 0.034225 + dx2y2 : 0.140622 + dxy : 0.165443 + f0 : 0.021145 f : 0.224578 + f+1 : 0.024778 + f-1 : 0.012041 + f+2 : 0.011449 + f-2 : 0.032887 + f+3 : 0.069809 + f-3 : 0.052468 + 1 O s : 3.282399 s : 3.282399 + pz : 1.133233 p : 3.818257 + px : 1.353794 + py : 1.331230 + dz2 : 0.066152 d : 0.597358 + dxz : 0.089306 + dyz : 0.025390 + dx2y2 : 0.195131 + dxy : 0.221378 + f0 : 0.009960 f : 0.163326 + f+1 : 0.016427 + f-1 : 0.007084 + f+2 : 0.006188 + f-2 : 0.023991 + f+3 : 0.060651 + f-3 : 0.039025 + 2 O s : 3.272615 s : 3.272615 + pz : 1.541340 p : 4.033767 + px : 1.170730 + py : 1.321697 + dz2 : 0.032552 d : 0.160019 + dxz : 0.016610 + dyz : 0.011346 + dx2y2 : 0.026952 + dxy : 0.072559 + f0 : 0.002426 f : 0.036425 + f+1 : 0.006139 + f-1 : 0.003475 + f+2 : 0.001138 + f-2 : 0.003498 + f+3 : 0.007819 + f-3 : 0.011931 + 3 H s : 0.677498 s : 0.677498 + pz : 0.217862 p : 0.656586 + px : 0.193303 + py : 0.245421 + dz2 : 0.043135 d : 0.384742 + dxz : 0.060729 + dyz : 0.071921 + dx2y2 : 0.101782 + dxy : 0.107175 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 6.8925 7.0000 0.1075 2.6972 2.0819 0.6152 + 1 O 7.8639 8.0000 0.1361 2.7138 2.1550 0.5588 + 2 O 8.4658 8.0000 -0.4658 2.2727 1.6030 0.6696 + 3 H 0.7778 1.0000 0.2222 1.0172 0.9309 0.0863 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-O ) : 1.7720 B( 0-N , 2-O ) : 0.3055 B( 1-O , 2-O ) : 0.3771 +B( 2-O , 3-H ) : 0.9205 + + + +-------------------------------------------------------------------------------- + TIMINGS +-------------------------------------------------------------------------------- + + +Total execution time ... 24.274 sec + +Fock Matrix Formation ... 0.423 sec ( 1.7%) +Initial Guess ... 0.023 sec ( 0.1%) +DIIS Solver ... 1.003 sec ( 4.1%) +State Vector Update ... 0.052 sec ( 0.2%) +Sigma-vector construction ... 12.434 sec ( 51.2%) + <0|H|D> ... 0.004 sec ( 0.0% of sigma) + (0-ext) ... 0.094 sec ( 0.8% of sigma) + (2-ext Fock) ... 0.022 sec ( 0.2% of sigma) + (2-ext) ... 0.632 sec ( 5.1% of sigma) + (4-ext) ... 2.793 sec ( 22.5% of sigma) + (4-ext-corr) ... 1.055 sec ( 8.5% of sigma) + ... 0.017 sec ( 0.1% of sigma) + ... 0.012 sec ( 0.1% of sigma) + (1-ext) ... 0.036 sec ( 0.3% of sigma) + (1-ext) ... 0.049 sec ( 0.4% of sigma) + (3-ext) ... 0.539 sec ( 4.3% of sigma) + Fock-dressing ... 3.710 sec ( 29.8% of sigma) + (ik|jl)-dressing ... 0.077 sec ( 0.6% of sigma) + (ij|ab),(ia|jb)-dressing ... 2.882 sec ( 23.2% of sigma) + Pair energies ... 0.007 sec ( 0.1% of sigma) +Total Time for computing (T) ... 2.875 sec ( 11.8% of ALL) + I/O of integral and amplitudes ... 0.472 sec ( 16.4% of (T)) + N**6 sorting step ... 0.560 sec ( 19.5% of (T)) + External N**7 contributions ... 1.486 sec ( 51.7% of (T)) + Internal N**7 contributions ... 0.193 sec ( 6.7% of (T)) + N**6 triples energy contributions ... 0.165 sec ( 5.7% of (T)) +One-particle density matrix ... 0.006 sec ( 0.0%) + + +Maximum memory used throughout the entire MDCI-calculation: 2032.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -205.381295518158 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... input.gbw +Electron density ... input.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.779050, -0.092348 0.049773) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.90704 0.78421 -0.04555 +Nuclear contribution : -1.81645 0.20207 -0.11359 + ----------------------------------------- +Total Dipole Moment : 1.09058 0.98628 -0.15914 + ----------------------------------------- +Magnitude (a.u.) : 1.47900 +Magnitude (Debye) : 3.75933 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 2.796015 0.294390 0.266346 +Rotational constants in MHz : 83822.418220 8825.581731 7984.865441 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 1.291582 0.720603 0.001789 +x,y,z [Debye]: 3.282940 1.831626 0.004548 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... input.gbw +Electron density ... input.mdcip +The origin for moment calculation is the CENTER OF MASS = ( 0.779050, -0.092348 0.049773) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.26126 0.59610 -0.03289 +Nuclear contribution : -1.81645 0.20207 -0.11359 + ----------------------------------------- +Total Dipole Moment : 0.44481 0.79817 -0.14647 + ----------------------------------------- +Magnitude (a.u.) : 0.92541 +Magnitude (Debye) : 2.35221 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 2.796015 0.294390 0.266346 +Rotational constants in MHz : 83822.418220 8825.581731 7984.865441 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.619670 0.687309 0.001619 +x,y,z [Debye]: 1.575075 1.747000 0.004115 + + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES + (20-process run) +---------------------------------------------------------------------------- + +Number of atoms ... 4 +Central differences ... used +Number of displacements ... 24 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >input.lastscf +Integral program output ... >input.lastint +Gradient program output ... >input.lastgrad +Dipole moment program output ... >input.lastmom +AutoCI program output ... >input.lastautoci + + << Calculating on displaced geometry 7 (of 18) >> + << Calculating on displaced geometry 10 (of 18) >> + << Calculating on displaced geometry 5 (of 18) >> + << Calculating on displaced geometry 15 (of 18) >> + << Calculating on displaced geometry 17 (of 18) >> + << Calculating on displaced geometry 12 (of 18) >> + << Calculating on displaced geometry 16 (of 18) >> + << Calculating on displaced geometry 2 (of 18) >> + << Calculating on displaced geometry 11 (of 18) >> + << Calculating on displaced geometry 1 (of 18) >> + << Calculating on displaced geometry 8 (of 18) >> + << Calculating on displaced geometry 18 (of 18) >> + << Calculating on displaced geometry 9 (of 18) >> + << Calculating on displaced geometry 3 (of 18) >> + << Calculating on displaced geometry 13 (of 18) >> + << Calculating on displaced geometry 14 (of 18) >> + << Calculating on displaced geometry 6 (of 18) >> + << Calculating on displaced geometry 4 (of 18) >> + << Calculating on displaced geometry 2 (of 24) >> + << Calculating on displaced geometry 3 (of 24) >> + << Calculating on displaced geometry 5 (of 24) >> + << Calculating on displaced geometry 7 (of 24) >> + << Calculating on displaced geometry 9 (of 24) >> + << Calculating on displaced geometry 17 (of 24) >> + << Calculating on displaced geometry 4 (of 24) >> + << Calculating on displaced geometry 16 (of 24) >> + << Calculating on displaced geometry 19 (of 24) >> + << Calculating on displaced geometry 11 (of 24) >> + << Calculating on displaced geometry 12 (of 24) >> + << Calculating on displaced geometry 13 (of 24) >> + << Calculating on displaced geometry 6 (of 24) >> + << Calculating on displaced geometry 14 (of 24) >> + << Calculating on displaced geometry 10 (of 24) >> + << Calculating on displaced geometry 18 (of 24) >> + << Calculating on displaced geometry 1 (of 24) >> + << Calculating on displaced geometry 15 (of 24) >> + << Calculating on displaced geometry 8 (of 24) >> + << Calculating on displaced geometry 20 (of 24) >> + << Calculating on displaced geometry 21 (of 24) >> + << Calculating on displaced geometry 22 (of 24) >> + << Calculating on displaced geometry 23 (of 24) >> + << Calculating on displaced geometry 24 (of 24) >> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 228.25 cm**-1 + 7: 294.49 cm**-1 + 8: 422.93 cm**-1 + 9: 823.31 cm**-1 + 10: 1872.83 cm**-1 + 11: 3739.40 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 9 10 11 + 0 -0.003146 -0.465844 -0.057071 0.061728 -0.631130 0.001198 + 1 0.012894 -0.281679 -0.139280 0.042762 0.389584 -0.000366 + 2 0.065847 0.039383 0.025599 -0.006507 -0.107160 0.000135 + 3 0.003775 -0.172052 0.220536 -0.020172 0.557486 -0.000562 + 4 -0.012689 0.152335 0.288808 -0.094427 -0.340099 0.000247 + 5 -0.067917 -0.038585 -0.050166 0.018886 0.093821 -0.000085 + 6 0.001665 0.588955 -0.128274 0.015876 -0.008126 -0.041304 + 7 -0.010967 0.126120 -0.129520 0.093943 -0.002408 0.046579 + 8 -0.051064 -0.001815 0.022773 -0.018740 0.000158 -0.011205 + 9 -0.042622 -0.143809 -0.671338 -0.789572 0.050624 0.647851 + 10 0.196292 -0.505480 -0.592817 -0.586536 0.022683 -0.738137 + 11 0.973459 0.093970 0.079063 0.088101 -0.002549 0.177313 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 6: 228.25 0.015750 79.59 0.021533 (-0.005691 0.029388 0.143656) + 7: 294.49 0.000677 3.42 0.000717 (-0.026550 -0.003420 -0.000602) + 8: 422.93 0.000137 0.69 0.000101 (-0.003624 -0.009350 0.000767) + 9: 823.31 0.005426 27.42 0.002057 (-0.038608 -0.023574 0.003227) + 10: 1872.83 0.040938 206.88 0.006821 ( 0.075063 0.034208 -0.004081) + 11: 3739.40 0.006432 32.51 0.000537 ( 0.023083 0.001922 0.000528) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 6 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 47.01 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 228.25 E(vib) ... 0.32 +freq. 294.49 E(vib) ... 0.27 +freq. 422.93 E(vib) ... 0.18 +freq. 823.31 E(vib) ... 0.05 +freq. 1872.83 E(vib) ... 0.00 +freq. 3739.40 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -205.38129552 Eh +Zero point energy ... 0.01681562 Eh 10.55 kcal/mol +Thermal vibrational correction ... 0.00130560 Eh 0.82 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -205.36034175 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00413814 Eh 2.60 kcal/mol +Non-thermal (ZPE) correction 0.01681562 Eh 10.55 kcal/mol +----------------------------------------------------------------------- +Total correction 0.02095377 Eh 13.15 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -205.36034175 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -205.35939754 Eh + + +Note: Only C1 symmetry has been detected, increase convergence thresholds + if your molecule has a higher symmetry. Symmetry factor of 1.0 is + used for the rotational entropy correction. + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C1, Symmetry Number: 1 +Rotational constants in cm-1: 2.796015 0.294390 0.266346 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00210279 Eh 1.32 kcal/mol +Rotational entropy ... 0.01022726 Eh 6.42 kcal/mol +Translational entropy ... 0.01780232 Eh 11.17 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.03013237 Eh 18.91 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.01022726 Eh 6.42 kcal/mol| +| sn= 2 | S(rot)= 0.00957280 Eh 6.01 kcal/mol| +| sn= 3 | S(rot)= 0.00918997 Eh 5.77 kcal/mol| +| sn= 4 | S(rot)= 0.00891835 Eh 5.60 kcal/mol| +| sn= 5 | S(rot)= 0.00870766 Eh 5.46 kcal/mol| +| sn= 6 | S(rot)= 0.00853552 Eh 5.36 kcal/mol| +| sn= 7 | S(rot)= 0.00838997 Eh 5.26 kcal/mol| +| sn= 8 | S(rot)= 0.00826389 Eh 5.19 kcal/mol| +| sn= 9 | S(rot)= 0.00815268 Eh 5.12 kcal/mol| +| sn=10 | S(rot)= 0.00805320 Eh 5.05 kcal/mol| +| sn=11 | S(rot)= 0.00796321 Eh 5.00 kcal/mol| +| sn=12 | S(rot)= 0.00788106 Eh 4.95 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -205.35939754 Eh +Total entropy correction ... -0.03013237 Eh -18.91 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -205.38952991 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... -0.00823439 Eh -5.17 kcal/mol + + + +Timings for individual modules: + +Sum of individual times ... 8461.633 sec (= 141.027 min) +GTO integral calculation ... 4.183 sec (= 0.070 min) 0.0 % +SCF iterations ... 58.574 sec (= 0.976 min) 0.7 % +MDCI module ... 52.791 sec (= 0.880 min) 0.6 % +SCF Gradient evaluation ... 248.851 sec (= 4.148 min) 2.9 % +Numerical frequency calculation ... 8097.233 sec (= 134.954 min) 95.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 2 hours 16 minutes 12 seconds 268 msec From a132d89c3ca18e656435ab9da8df0a2868e69714 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 1 Dec 2024 13:28:50 +0200 Subject: [PATCH 5/5] added test reads the new frequency log and checks the values. --- test/arkane/ess/orcaTest.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/test/arkane/ess/orcaTest.py b/test/arkane/ess/orcaTest.py index 616fa80057..7ae4a59e16 100644 --- a/test/arkane/ess/orcaTest.py +++ b/test/arkane/ess/orcaTest.py @@ -134,6 +134,10 @@ def test_load_vibrations_from_orca_log(self): conformer, unscaled_frequencies = log.load_conformer() assert len(conformer.modes[2]._frequencies.value) == 11 assert conformer.modes[2]._frequencies.value[2] == 331.23 + log = OrcaLog(os.path.join(self.data_path, "Freq_new_orca.log")) + conformer, unscaled_frequencies = log.load_conformer() + assert len(conformer.modes[2]._frequencies.value) == 6 + assert conformer.modes[2]._frequencies.value[0] == 228.25 def test_load_modes_from_orca_log(self): """