__________________________________________________ | | | | | ENSO - | | energetic sorting of CREST CRE | | for automated NMR calculations | | University of Bonn, MCTC | | July 2018 | | version 2.0.1 | | F. Bohle, K. Schmitz, J. Pisarek and S. Grimme | | | |__________________________________________________| This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. .ensorc is taken from: /home/mhs65/.ensorc Reading information from .ensorc. Reading information from flags.dat. ERROR: Can not convert resonance frequency: 'None' into float! Options are ['MHz number of your experimental spectrometer setup']. WARNING: Can not convert resonance frequency! Flag -mf has to be set while executing the anmr program. Using conformers from file /gpfs/loomis/scratch60/miller/mhs65/enso/2020-06-22/crest_conformers.xyz. ----------------------------------------------------------- PARAMETERS ----------------------------------------------------------- number of atoms in system: 133 number of conformers: 27 charge: 0 unpaired: 0 solvent: ch2cl2 program for part1 and part2: orca program for part3: orca program for part4: orca using ANCOPT implemented in xTB for the optimization: on program for RRHO in part2 and part3: xtb GFN version for RRHO and/or GBSA_Gsolv in part2 and 3: gfn2 temperature: 298.15 part1: on part2: on part3: on part4: off only boltzmann population: off calculate backup conformers: off functional for part1 and part2: pbeh-3c functional for part3: pw6b95 basis set for part3: def2-TZVPP calculate couplings: on functional for coupling calculation: pbe0 basis set for coupling calculation: def2-TZVP calculate shieldings: on functional for shielding calculation: pbe0 basis set for shielding calculation: def2-TZVP threshold for part1: 4.0 threshold for part2: 2.0 solvent model for part1 and part2: smd solvent model for Gsolv contribution of part2: sm solvent model for part3: smd solvent model for part4: smd cautious checking for error and failed calculations: on checking the DFT-ensemble using CREST: off maxthreads: 4 omp: 16 calculating spectra for: 1H reference for 1H: TMS resonance frequency: None END of parameters ----------------------------------------------------------- PATHS of employed QM programs ----------------------------------------------------------- The following program paths are used: ORCA: /gpfs/loomis/apps/avx/software/ORCA/4.2.1-OpenMPI-2.1.2/ ORCA Version: 4.21 xTB: /home/mhs65/xtb-6.3.1/bin/xtb CREST: /home/mhs65/xtb-6.3.1/bin/crest END PATHS ----------------------------------------------------------- Processing data from previous run (enso.json) ----------------------------------------------------------- Reading file: enso.json Backing up enso.json to enso.json.1. ----------------------------------------------------------- PART 1 - Crude optimization for initial evaluation ----------------------------------------------------------- program: orca functional for part1 and 2: pbeh-3c using ANCOPT algorithm for optimization: on solvent model: smd Solvent: ch2cl2 threshold: 4.0 starting number of considered conformers: 27 The crude optimization is calculated for: CONF1, CONF2, CONF3, CONF4, CONF5, CONF6, CONF7, CONF8, CONF9, CONF10, CONF11 CONF12, CONF13, CONF14, CONF15, CONF16, CONF17, CONF18, CONF19, CONF20, CONF21, CONF22 CONF23, CONF24, CONF25, CONF26, CONF27 Constructed all 27 CONF-folders. Write new coord file in CONF1/pbeh-3c/coord Write new coord file in CONF2/pbeh-3c/coord Write new coord file in CONF3/pbeh-3c/coord Write new coord file in CONF4/pbeh-3c/coord Write new coord file in CONF5/pbeh-3c/coord Write new coord file in CONF6/pbeh-3c/coord Write new coord file in CONF7/pbeh-3c/coord Write new coord file in CONF8/pbeh-3c/coord Write new coord file in CONF9/pbeh-3c/coord Write new coord file in CONF10/pbeh-3c/coord Write new coord file in CONF11/pbeh-3c/coord Write new coord file in CONF12/pbeh-3c/coord Write new coord file in CONF13/pbeh-3c/coord Write new coord file in CONF14/pbeh-3c/coord Write new coord file in CONF15/pbeh-3c/coord Write new coord file in CONF16/pbeh-3c/coord Write new coord file in CONF17/pbeh-3c/coord Write new coord file in CONF18/pbeh-3c/coord Write new coord file in CONF19/pbeh-3c/coord Write new coord file in CONF20/pbeh-3c/coord Write new coord file in CONF21/pbeh-3c/coord Write new coord file in CONF22/pbeh-3c/coord Write new coord file in CONF23/pbeh-3c/coord Write new coord file in CONF24/pbeh-3c/coord Write new coord file in CONF25/pbeh-3c/coord Write new coord file in CONF26/pbeh-3c/coord Write new coord file in CONF27/pbeh-3c/coord Preparing 27 calculations. Tasks completed! Preparation in CONF1/pbeh-3c was successful Preparation in CONF2/pbeh-3c was successful Preparation in CONF3/pbeh-3c was successful Preparation in CONF4/pbeh-3c was successful Preparation in CONF5/pbeh-3c was successful Preparation in CONF6/pbeh-3c was successful Preparation in CONF7/pbeh-3c was successful Preparation in CONF8/pbeh-3c was successful Preparation in CONF9/pbeh-3c was successful Preparation in CONF10/pbeh-3c was successful Preparation in CONF11/pbeh-3c was successful Preparation in CONF12/pbeh-3c was successful Preparation in CONF13/pbeh-3c was successful Preparation in CONF14/pbeh-3c was successful Preparation in CONF15/pbeh-3c was successful Preparation in CONF16/pbeh-3c was successful Preparation in CONF17/pbeh-3c was successful Preparation in CONF18/pbeh-3c was successful Preparation in CONF19/pbeh-3c was successful Preparation in CONF20/pbeh-3c was successful Preparation in CONF21/pbeh-3c was successful Preparation in CONF22/pbeh-3c was successful Preparation in CONF23/pbeh-3c was successful Preparation in CONF24/pbeh-3c was successful Preparation in CONF25/pbeh-3c was successful Preparation in CONF26/pbeh-3c was successful Preparation in CONF27/pbeh-3c was successful Preparation completed. Starting 27 crude optimization calculations. Running optimization in CONF1/pbeh-3c Running optimization in CONF2/pbeh-3c Running optimization in CONF3/pbeh-3c Running optimization in CONF4/pbeh-3c Running optimization in CONF5/pbeh-3c Running optimization in CONF6/pbeh-3c Running optimization in CONF7/pbeh-3c Running optimization in CONF8/pbeh-3c Running optimization in CONF9/pbeh-3c Running optimization in CONF10/pbeh-3c Running optimization in CONF11/pbeh-3c Running optimization in CONF12/pbeh-3c Running optimization in CONF13/pbeh-3c Running optimization in CONF14/pbeh-3c Running optimization in CONF15/pbeh-3c Running optimization in CONF16/pbeh-3c Running optimization in CONF17/pbeh-3c Running optimization in CONF18/pbeh-3c Running optimization in CONF19/pbeh-3c Running optimization in CONF20/pbeh-3c Running optimization in CONF21/pbeh-3c Running optimization in CONF22/pbeh-3c Running optimization in CONF23/pbeh-3c Running optimization in CONF24/pbeh-3c Running optimization in CONF25/pbeh-3c Running optimization in CONF26/pbeh-3c Running optimization in CONF27/pbeh-3c Tasks completed! Crude optimization FAILED for CONF3/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF2/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF1/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF4/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF5/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF6/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF7/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF8/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF9/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF10/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF11/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF12/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF13/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF14/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF15/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF16/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF17/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF18/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF19/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF20/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF21/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF22/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF23/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF24/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF25/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF26/pbeh-3c after 0 cycles: None Crude optimization FAILED for CONF27/pbeh-3c after 0 cycles: None ERROR: A problem has occurred in the optimization of CONF1! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF2! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF3! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF4! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF5! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF6! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF7! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF8! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF9! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF10! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF11! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF12! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF13! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF14! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF15! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF16! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF17! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF18! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF19! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF20! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF21! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF22! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF23! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF24! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF25! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF26! The conformer is removed. ERROR: A problem has occurred in the optimization of CONF27! The conformer is removed. ERROR: too many optimizations failed (100.00 %)! Results are written to error_enso.json. Going to exit.