### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-08-06 15:29:45 HOSTNAME = n0820 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18320137 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/nitrogen/at_sulfur/restart Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18320137 Basename of runDIR = st_st161905.18320137 Dirname of runDIR = /tmp Tar archive name = st_st161905.18320137 ### Loading modules and defining environment: Loaded module = compiler/intel/19.1 numlib/mkl/2020 chem/turbomole/7.7.1 TURBOMOLE_VERSION = 7.7.1_tmolex20232 TURBOTMPDIR = /tmp/st_st161905.18320137 (/tmp/st_st161905.18320137=/tmp/st_st161905.18320137) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/nitrogen/at_sulfur/restart/Li2C14N2H6S.xyz' -> '/tmp/st_st161905.18320137/Li2C14N2H6S.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/nitrogen/at_sulfur/restart/chemshell_job.sh' -> '/tmp/st_st161905.18320137/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/nitrogen/at_sulfur/restart/opt.chm' -> '/tmp/st_st161905.18320137/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/nitrogen/at_sulfur/restart/opt.err' -> '/tmp/st_st161905.18320137/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/nitrogen/at_sulfur/restart/opt.out' -> '/tmp/st_st161905.18320137/opt.out' ### Performing Turbomole calculations ... Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux read_xyz/======================================== Tstep: 0.5 Ttot: 0.5 == dl-find/========================================= Tstep: 0.1 Ttot: 0.6 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.6 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.6 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.6 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.6 == Using 2018 CODATA recommended values Masses used: set mass { 12.0000000000 14.0030740000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 14.0030740000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 7.0160030000 7.0160030000 31.9720700000 1.0078250000 } *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 25 Number of input geometries ..................... 1 Variables to be optimised ...................... 75 No restart information is written This run has not been restarted. Maximum number of steps ........................ 10000 Maximum number of energy evaluations ........... 100000000 dl-find/turbomole/=============================== Tstep: 0.1 Ttot: 0.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058005011E+03 Testing convergence in cycle 1 Max grad 2.6780E-03 Target: 4.5000E-04 converged? no component 69 RMS grad 4.5967E-04 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 27.9 Ttot: 28.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058005066E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 5.5216E-05 Target: 1.0000E-06 converged? no Max step 1.3454E-02 Target: 1.8000E-03 converged? no component 69 RMS step 2.3094E-03 Target: 1.2000E-03 converged? no Max grad 2.6442E-03 Target: 4.5000E-04 converged? no component 69 RMS grad 4.3564E-04 Target: 3.0000E-04 converged? no Predicted step length 4.456E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 9.9 Ttot: 38.5 == eandg Spin: 0.00000000 Energy calculation finished, energy: -1.058005671E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 6.0559E-04 Target: 1.0000E-06 converged? no Max step 1.3930E-01 Target: 1.8000E-03 converged? no component 69 RMS step 2.3094E-02 Target: 1.2000E-03 converged? no Max grad 2.2396E-03 Target: 4.5000E-04 converged? no component 69 RMS grad 6.0543E-04 Target: 3.0000E-04 converged? no Predicted step length 6.052E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 12.6 Ttot: 51.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006098E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 4.2618E-04 Target: 1.0000E-06 converged? no Max step 2.8742E-01 Target: 1.8000E-03 converged? no component 69 RMS step 4.6188E-02 Target: 1.2000E-03 converged? no Max grad 7.7643E-03 Target: 4.5000E-04 converged? no component 53 RMS grad 1.5349E-03 Target: 3.0000E-04 converged? no Predicted step length 1.815E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.9 Ttot: 63.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006330E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 2.3293E-04 Target: 1.0000E-06 converged? no Max step 1.3121E-01 Target: 1.8000E-03 converged? no component 69 RMS step 2.0953E-02 Target: 1.2000E-03 converged? no Max grad 4.5465E-03 Target: 4.5000E-04 converged? no component 28 RMS grad 7.6834E-04 Target: 3.0000E-04 converged? no Predicted step length 9.218E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 10.5 Ttot: 73.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006457E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 1.2612E-04 Target: 1.0000E-06 converged? no Max step 6.1282E-02 Target: 1.8000E-03 converged? no component 69 RMS step 1.0644E-02 Target: 1.2000E-03 converged? no Max grad 2.6834E-03 Target: 4.5000E-04 converged? no component 28 RMS grad 4.6412E-04 Target: 3.0000E-04 converged? no Predicted step length 7.235E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.3 Ttot: 84.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006538E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 8.1916E-05 Target: 1.0000E-06 converged? no Max step 3.9727E-02 Target: 1.8000E-03 converged? no component 28 RMS step 8.3540E-03 Target: 1.2000E-03 converged? no Max grad 2.4317E-03 Target: 4.5000E-04 converged? no component 73 RMS grad 5.5715E-04 Target: 3.0000E-04 converged? no Predicted step length 2.979E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 98.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006559E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 2.0980E-05 Target: 1.0000E-06 converged? no Max step 1.4881E-02 Target: 1.8000E-03 converged? no component 28 RMS step 3.4402E-03 Target: 1.2000E-03 converged? no Max grad 3.1339E-03 Target: 4.5000E-04 converged? no component 73 RMS grad 4.4676E-04 Target: 3.0000E-04 converged? no Predicted step length 1.440E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.0 Ttot: 109.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006585E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 2.5809E-05 Target: 1.0000E-06 converged? no Max step 8.2466E-03 Target: 1.8000E-03 converged? no component 69 RMS step 1.6623E-03 Target: 1.2000E-03 converged? no Max grad 8.9195E-04 Target: 4.5000E-04 converged? no component 31 RMS grad 1.8451E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.066E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 118.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006644E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 5.8927E-05 Target: 1.0000E-06 converged? no Max step 6.3512E-03 Target: 1.8000E-03 converged? no component 31 RMS step 1.2309E-03 Target: 1.2000E-03 converged? no Max grad 5.0910E-04 Target: 4.5000E-04 converged? no component 31 RMS grad 1.2428E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.700E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 128.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006651E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 6.4450E-06 Target: 1.0000E-06 converged? no Max step 8.4710E-03 Target: 1.8000E-03 converged? no component 31 RMS step 1.9635E-03 Target: 1.2000E-03 converged? no Max grad 5.8655E-04 Target: 4.5000E-04 converged? no component 73 RMS grad 1.2485E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.218E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 137.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006658E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 7.1660E-06 Target: 1.0000E-06 converged? no Max step 1.0459E-02 Target: 1.8000E-03 converged? no component 30 RMS step 2.5615E-03 Target: 1.2000E-03 converged? no Max grad 5.6252E-04 Target: 4.5000E-04 converged? no component 73 RMS grad 1.0594E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.938E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 147.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006650E+03 Rejecting step, energy 8.200E-06 higher Trust radius 1.969E-02 dl-find/turbomole/=============================== Tstep: 9.7 Ttot: 156.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006660E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 2.2990E-06 Target: 1.0000E-06 converged? no Max step 9.1404E-03 Target: 1.8000E-03 converged? no component 30 RMS step 2.2736E-03 Target: 1.2000E-03 converged? no Max grad 1.2265E-03 Target: 4.5000E-04 converged? no component 59 RMS grad 1.9820E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.699E-02 Trust radius 3.938E-02 dl-find/turbomole/=============================== Tstep: 9.4 Ttot: 166.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006662E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 2.2630E-06 Target: 1.0000E-06 converged? no Max step 7.6850E-03 Target: 1.8000E-03 converged? no component 30 RMS step 1.9623E-03 Target: 1.2000E-03 converged? no Max grad 3.6369E-04 Target: 4.5000E-04 converged? yes component 59 RMS grad 8.9663E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.828E-03 Trust radius 7.876E-02 dl-find/turbomole/=============================== Tstep: 9.4 Ttot: 175.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006665E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 2.8810E-06 Target: 1.0000E-06 converged? no Max step 3.3925E-03 Target: 1.8000E-03 converged? no component 30 RMS step 1.1348E-03 Target: 1.2000E-03 converged? yes Max grad 2.0954E-04 Target: 4.5000E-04 converged? yes component 73 RMS grad 6.6558E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.941E-02 Trust radius 1.575E-01 dl-find/turbomole/=============================== Tstep: 8.2 Ttot: 183.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006671E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 6.2060E-06 Target: 1.0000E-06 converged? no Max step 6.1997E-03 Target: 1.8000E-03 converged? no component 71 RMS step 2.2418E-03 Target: 1.2000E-03 converged? no Max grad 2.2602E-04 Target: 4.5000E-04 converged? yes component 73 RMS grad 7.2089E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.558E-02 Trust radius 3.150E-01 dl-find/turbomole/=============================== Tstep: 9.4 Ttot: 193.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006629E+03 Rejecting step, energy 4.286E-05 higher Trust radius 1.279E-02 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 202.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006673E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 1.6380E-06 Target: 1.0000E-06 converged? no Max step 4.0285E-03 Target: 1.8000E-03 converged? no component 24 RMS step 1.4767E-03 Target: 1.2000E-03 converged? no Max grad 5.3781E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 9.5102E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.165E-02 Trust radius 2.558E-02 dl-find/turbomole/=============================== Tstep: 9.4 Ttot: 212.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006632E+03 Rejecting step, energy 4.134E-05 higher Trust radius 1.083E-02 dl-find/turbomole/=============================== Tstep: 9.3 Ttot: 221.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006673E+03 Rejecting step, energy 3.200E-07 higher Trust radius 5.413E-03 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 230.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006674E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 9.6300E-07 Target: 1.0000E-06 converged? yes Max step 1.8159E-03 Target: 1.8000E-03 converged? no component 24 RMS step 6.2500E-04 Target: 1.2000E-03 converged? yes Max grad 4.9374E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 8.8831E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.538E-02 Trust radius 1.083E-02 dl-find/turbomole/=============================== Tstep: 8.1 Ttot: 238.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006632E+03 Rejecting step, energy 4.213E-05 higher Trust radius 5.413E-03 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 246.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.065E-05 higher Trust radius 2.706E-03 dl-find/turbomole/=============================== Tstep: 8.0 Ttot: 254.9 == eandg Spin: 0.00000000 Energy calculation finished, energy: -1.058006675E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 5.4100E-07 Target: 1.0000E-06 converged? yes Max step 1.0128E-03 Target: 1.8000E-03 converged? yes component 24 RMS step 3.1250E-04 Target: 1.2000E-03 converged? yes Max grad 4.7189E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 8.5543E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.821E-02 Trust radius 5.413E-03 dl-find/turbomole/=============================== Tstep: 9.0 Ttot: 263.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006634E+03 Rejecting step, energy 4.038E-05 higher Trust radius 2.706E-03 dl-find/turbomole/=============================== Tstep: 8.5 Ttot: 272.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006634E+03 Rejecting step, energy 4.102E-05 higher Trust radius 1.353E-03 dl-find/turbomole/=============================== Tstep: 6.8 Ttot: 279.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006675E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 3.4500E-07 Target: 1.0000E-06 converged? yes Max step 5.3147E-04 Target: 1.8000E-03 converged? yes component 24 RMS step 1.5625E-04 Target: 1.2000E-03 converged? yes Max grad 4.5947E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 8.3503E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.743E-02 Trust radius 2.706E-03 dl-find/turbomole/=============================== Tstep: 8.9 Ttot: 288.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006634E+03 Rejecting step, energy 4.110E-05 higher Trust radius 1.353E-03 dl-find/turbomole/=============================== Tstep: 8.9 Ttot: 297.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006634E+03 Rejecting step, energy 4.139E-05 higher Trust radius 6.766E-04 dl-find/turbomole/=============================== Tstep: 6.7 Ttot: 303.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.154E-05 higher Trust radius 3.383E-04 dl-find/turbomole/=============================== Tstep: 6.7 Ttot: 310.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.162E-05 higher Trust radius 1.691E-04 dl-find/turbomole/=============================== Tstep: 6.7 Ttot: 317.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.165E-05 higher Trust radius 8.457E-05 dl-find/turbomole/=============================== Tstep: 6.6 Ttot: 323.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.167E-05 higher Trust radius 4.229E-05 dl-find/turbomole/=============================== Tstep: 6.6 Ttot: 330.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.168E-05 higher Trust radius 2.114E-05 dl-find/turbomole/=============================== Tstep: 6.5 Ttot: 336.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006675E+03 Testing convergence in cycle 36 Energy 4.0002E-09 Target: 1.0000E-06 converged? yes Max step 8.2621E-06 Target: 1.8000E-03 converged? yes component 24 RMS step 2.4414E-06 Target: 1.2000E-03 converged? yes Max grad 4.5928E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 8.3464E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.195E-02 Trust radius 2.114E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 345.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.168E-05 higher Trust radius 1.057E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 354.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006675E+03 Testing convergence in cycle 38 Energy 4.0000E-09 Target: 1.0000E-06 converged? yes Max step 3.9979E-06 Target: 1.8000E-03 converged? yes component 24 RMS step 1.2207E-06 Target: 1.2000E-03 converged? yes Max grad 4.5912E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 8.3437E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.438E-02 Trust radius 1.057E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 363.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.169E-05 higher Trust radius 5.286E-06 dl-find/turbomole/=============================== Tstep: 8.9 Ttot: 372.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.169E-05 higher Trust radius 2.643E-06 dl-find/turbomole/=============================== Tstep: 6.6 Ttot: 378.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.169E-05 higher Trust radius 1.321E-06 dl-find/turbomole/=============================== Tstep: 6.3 Ttot: 384.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.169E-05 higher Trust radius 6.607E-07 dl-find/turbomole/=============================== Tstep: 6.3 Ttot: 391.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006633E+03 Rejecting step, energy 4.169E-05 higher Trust radius 3.304E-07 dl-find/turbomole/=============================== Tstep: 6.2 Ttot: 397.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006675E+03 Rejecting step, energy 0.000E+00 higher Trust radius 1.652E-07 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 406.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006675E+03 Rejecting step, energy 0.000E+00 higher Trust radius 8.259E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 45 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 3.1636E-08 Target: 1.8000E-03 converged? yes component 24 RMS step 9.5367E-09 Target: 1.2000E-03 converged? yes Max grad 4.5910E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 8.3440E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 6.4 Ttot: 412.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006636E+03 Rejecting step, energy 3.854E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 9.7 Ttot: 422.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006668E+03 Rejecting step, energy 7.354E-06 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 431.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006674E+03 Rejecting step, energy 5.060E-07 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 8.2 Ttot: 440.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006675E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 4.0800E-07 Target: 1.0000E-06 converged? yes Max step 1.5883E-03 Target: 1.8000E-03 converged? yes component 59 RMS step 2.8868E-04 Target: 1.2000E-03 converged? yes Max grad 1.2839E-04 Target: 4.5000E-04 converged? yes component 24 RMS grad 5.1079E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -1058.006675368000 DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 25 Number of input geometries ..................... 1 Variables to be optimised ...................... 75 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 49 Number of steps ................................ 49 Number of accepted steps / line searches ....... 24 Timing report ============= Module CPU time Wall clock time Total ................................. 1.272 (100.00%) 447.584 (100.00%) seconds Energy and Gradient ................... 1.255 ( 98.73%) 447.568 (100.00%) seconds Step direction ........................ 0.003 ( 0.25%) 0.003 ( 0.00%) seconds Coordinate transformation ............. 0.000 ( 0.03%) 0.000 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds exit 0 write_xyz/======================================= Tstep: 8.2 Ttot: 448.3 == dl-find/========================================= Tstep: 0.0 Ttot: 448.3 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 448.3 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 448.3 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 448.3 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 448.3 == Using 2018 CODATA recommended values Masses used: set mass { 12.0000000000 14.0030740000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 14.0030740000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 7.0160030000 7.0160030000 31.9720700000 1.0078250000 } *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free DL-FIND Report: =============== Optimisation algorithm: no optimisation, just calculate the Hessian and thermal corrections Modes assumed to have zero vibrational frequency 6 Temperature .................................... 3.000E+02 K Minimum wave number ............................ 1.000E+02 cm^-1 Finite difference for Hessian calculation ...... 1.000E-02 Step length: simple scaled Maximum step length ............................ 5.000E-01 Scaling step by ................................ 1.000E+00 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 25 Number of input geometries ..................... 1 Variables to be optimised ...................... 75 No restart information is written This run has not been restarted. Maximum number of steps ........................ 100 Maximum number of energy evaluations ........... 100000 dl-find/turbomole/=============================== Tstep: 0.0 Ttot: 448.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -1.058006675E+03 dl-find/turbomole/=============================== Tstep: 27.1 Ttot: 475.3 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00011 0.00026 0.00055 0.00105 0.00133 0.00151 0.00185 0.00245 0.00393 0.00421 0.00458 0.00578 0.00614 0.00704 0.00718 0.00975 0.01041 0.01066 0.01132 0.01181 0.01194 0.01305 0.01325 0.01537 0.01693 0.01896 0.02122 0.02320 0.02409 0.02443 0.02805 0.02825 0.02942 0.03118 0.03372 0.03503 0.03874 0.04095 0.04101 0.04202 0.04913 0.05179 0.05427 0.05734 0.06211 0.06354 0.06774 0.06921 0.07198 0.07425 0.07647 0.07905 0.08257 0.08351 0.08687 0.08726 0.09023 0.09703 0.10154 0.10454 0.10896 0.11049 0.38345 0.38849 0.39519 0.39885 0.40667 0.50137 Testing convergence in cycle 1 Max grad 1.3439E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 5.1506E-05 Target: 3.0000E-04 converged? yes Convergence reached Projecting out translational and rotational modes Number of translational/rotational modes: 6 Thermochemical analysis Mode Eigenvalue Frequency Vib.T.(K) ZPE (H) Vib. Ene.(H) - T*S (H) 1 0.0000026071 8.300 11.942 0.0000189090 0.0007403671 -0.0016572063 2 0.0001096446 53.827 77.445 0.0001226263 0.0007403671 -0.0016572063 3 0.0002552557 82.128 118.164 0.0001871017 0.0007403671 -0.0016572063 4 0.0005481931 120.357 173.167 0.0002741932 0.0007020833 -0.0014851987 5 0.0010474128 166.365 239.363 0.0003790084 0.0006209085 -0.0011893710 6 0.0013283629 187.354 269.560 0.0004268235 0.0005862954 -0.0010830167 7 0.0015056720 199.466 286.987 0.0004544176 0.0005669956 -0.0010275886 8 0.0018523046 221.238 318.313 0.0005040181 0.0005335273 -0.0009370992 9 0.0024510804 254.497 366.165 0.0005797873 0.0004853710 -0.0008175576 10 0.0039338032 322.412 463.878 0.0007345076 0.0003976882 -0.0006253013 11 0.0042059711 333.378 479.657 0.0007594918 0.0003848086 -0.0005993345 12 0.0045786253 347.834 500.455 0.0007924238 0.0003683524 -0.0005668932 13 0.0057829397 390.912 562.435 0.0008905623 0.0003227026 -0.0004808975 14 0.0061378761 402.729 579.438 0.0009174851 0.0003110345 -0.0004597920 15 0.0070357662 431.181 620.374 0.0009823034 0.0002843836 -0.0004128193 16 0.0071824779 435.654 626.808 0.0009924922 0.0002803747 -0.0004058966 17 0.0097473870 507.514 730.200 0.0011562029 0.0002222525 -0.0003094383 18 0.0104096027 524.471 754.597 0.0011948325 0.0002101619 -0.0002902427 19 0.0106591162 530.719 763.587 0.0012090675 0.0002058529 -0.0002834702 20 0.0113218028 546.968 786.965 0.0012460852 0.0001950057 -0.0002665790 21 0.0118147372 558.748 803.914 0.0012729226 0.0001874574 -0.0002549560 22 0.0119410348 561.727 808.200 0.0012797081 0.0001855899 -0.0002520969 23 0.0130494536 587.219 844.878 0.0013377844 0.0001702643 -0.0002288761 24 0.0132497193 591.708 851.336 0.0013480106 0.0001676846 -0.0002250097 25 0.0153680930 637.256 916.870 0.0014517771 0.0001434040 -0.0001892039 26 0.0169329403 668.914 962.418 0.0015238989 0.0001284306 -0.0001676437 27 0.0189555877 707.739 1018.278 0.0016123472 0.0001119973 -0.0001444334 28 0.0212192579 748.806 1077.365 0.0017059058 0.0000967117 -0.0001232671 29 0.0231985181 782.951 1126.491 0.0017836929 0.0000854812 -0.0001079776 30 0.0240922833 797.890 1147.986 0.0018177282 0.0000809549 -0.0001018786 31 0.0244257441 803.393 1155.904 0.0018302645 0.0000793442 -0.0000997169 32 0.0280465614 860.883 1238.618 0.0019612356 0.0000641987 -0.0000796221 33 0.0282536679 864.056 1243.183 0.0019684635 0.0000634466 -0.0000786352 34 0.0294166132 881.659 1268.510 0.0020085668 0.0000594205 -0.0000733704 35 0.0311783411 907.676 1305.943 0.0020678377 0.0000539044 -0.0000662073 36 0.0337202953 943.952 1358.136 0.0021504811 0.0000470092 -0.0000573368 37 0.0350268359 962.066 1384.198 0.0021917469 0.0000438849 -0.0000533489 38 0.0387446032 1011.835 1455.805 0.0023051307 0.0000362773 -0.0000437238 39 0.0409463210 1040.188 1496.598 0.0023697220 0.0000325199 -0.0000390164 40 0.0410141569 1041.049 1497.837 0.0023716841 0.0000324118 -0.0000388814 41 0.0420182707 1053.715 1516.061 0.0024005405 0.0000308601 -0.0000369472 42 0.0491339424 1139.450 1639.414 0.0025958570 0.0000220729 -0.0000261035 43 0.0517875417 1169.814 1683.102 0.0026650331 0.0000195788 -0.0000230622 44 0.0542730626 1197.558 1723.018 0.0027282371 0.0000175380 -0.0000205868 45 0.0573444060 1230.977 1771.101 0.0028043711 0.0000153505 -0.0000179471 46 0.0621126103 1281.133 1843.264 0.0029186354 0.0000125529 -0.0000145938 47 0.0635440894 1295.812 1864.384 0.0029520760 0.0000118319 -0.0000137339 48 0.0677362066 1337.872 1924.900 0.0030478977 0.0000099807 -0.0000115350 49 0.0692130819 1352.379 1945.771 0.0030809457 0.0000094099 -0.0000108596 50 0.0719772684 1379.120 1984.246 0.0031418658 0.0000084394 -0.0000097145 51 0.0742476762 1400.702 2015.297 0.0031910337 0.0000077276 -0.0000088773 52 0.0764652862 1421.466 2045.172 0.0032383375 0.0000070980 -0.0000081386 53 0.0790547057 1445.334 2079.513 0.0032927125 0.0000064358 -0.0000073638 54 0.0825746852 1477.161 2125.305 0.0033652197 0.0000056457 -0.0000064422 55 0.0835134929 1485.534 2137.352 0.0033842955 0.0000054540 -0.0000062192 56 0.0868738838 1515.127 2179.929 0.0034517122 0.0000048261 -0.0000054900 57 0.0872565185 1518.460 2184.724 0.0034593053 0.0000047600 -0.0000054134 58 0.0902258053 1544.080 2221.586 0.0035176720 0.0000042803 -0.0000048581 59 0.0970262508 1601.212 2303.787 0.0036478299 0.0000033744 -0.0000038137 60 0.1015408409 1638.041 2356.775 0.0037317310 0.0000028929 -0.0000032610 61 0.1045376292 1662.037 2391.300 0.0037863981 0.0000026160 -0.0000029442 62 0.1089620529 1696.844 2441.380 0.0038656951 0.0000022601 -0.0000025378 63 0.1104863277 1708.671 2458.397 0.0038926398 0.0000021503 -0.0000024127 64 0.3834486334 3183.156 4579.851 0.0072517621 0.0000000034 -0.0000000036 65 0.3884892600 3204.009 4609.855 0.0072992706 0.0000000031 -0.0000000033 66 0.3951911008 3231.527 4649.447 0.0073619613 0.0000000027 -0.0000000029 67 0.3988480384 3246.445 4670.910 0.0073959452 0.0000000026 -0.0000000027 68 0.4066734053 3278.137 4716.508 0.0074681467 0.0000000022 -0.0000000024 69 0.5013749711 3639.868 5236.958 0.0082922288 0.0000000004 -0.0000000005 total 0.1694106047 0.0109864445 -0.0188901882 Wave numbers > 0 and < 100.0 cm^-1 were raised to that value for vibrational H and S. Temperature: 300.00 Kelvin Energy contributions for the gas phase: The standard state is an ideal gas at a pressure of 101300.0 Pa Molar volume (V_m): 24.62 L Hartree kJ/mol kcal/mol K ZPE ......................... 0.169411 444.787 106.307 53495.6 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.010986 28.845 6.894 3469.2 H_total ..................... 0.014787 38.822 9.279 4669.2 S_trans*T ................... 0.020298 53.292 12.737 6409.6 S_rot*T ..................... 0.015860 41.639 9.952 5008.0 S_vib*T ..................... 0.018890 49.596 11.854 5965.0 S_total*T ................... 0.055048 144.528 34.543 17382.7 H(T) ........................ 0.184197 483.610 115.586 58164.9 S(T)*T ...................... 0.055048 144.528 34.543 17382.7 G(T) ........................ 0.129150 339.082 81.043 40782.2 Total free energy G (electronic energy+ZPE+RRHO): -1057.877526 Hartree Energy contributions for solutions: The standard state is a concentration of c_0 = 1 mol / L: R*T*ln(c_0*V_m) ............. 0.003044 7.991 1.910 961.1 S_trans*T ................... 0.017254 45.301 10.827 5448.5 S_total*T ................... 0.052004 136.537 32.633 16421.6 S(T)*T ...................... 0.052004 136.537 32.633 16421.6 G(T) ........................ 0.132193 347.073 82.952 41743.3 Total free energy G (electronic energy+ZPE+RRHO): -1057.874482 Hartree Writing Hessian file qts_hessian_rs.txt DL-FIND Report: =============== Optimisation algorithm: no optimisation, just calculate the Hessian and thermal corrections Modes assumed to have zero vibrational frequency 6 Temperature .................................... 3.000E+02 K Minimum wave number ............................ 1.000E+02 cm^-1 Finite difference for Hessian calculation ...... 1.000E-02 Step length: simple scaled Maximum step length ............................ 5.000E-01 Scaling step by ................................ 1.000E+00 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 25 Number of input geometries ..................... 1 Variables to be optimised ...................... 75 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 1 Number of steps ................................ 1 Number of accepted steps / line searches ....... 0 Timing report ============= Module CPU time Wall clock time Total ................................. 0.127 (100.00%) 357.302 (100.00%) seconds Energy and Gradient ................... 0.009 ( 7.12%) 27.086 ( 7.58%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.80%) 0.084 ( 0.02%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.02%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 329.663 40.9% rdgrad [ 50] 151.883 18.9% ridft [ 50] 319.901 39.7% define [ 2] 1.132 0.1% ChemShell 2.980 0.4% Total 805.560 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 804.938 0.632 0.1% turbomole [ 51] 804.305 803.890 99.8% set_matrix_element [ 97625] 0.403 0.403 0.1% get_number_of_bqs [ 53] 0.001 0.001 0.0% get_atom_entry [ 1275] 0.008 0.008 0.0% set_matrix_size [ 105] 0.002 0.002 0.0% get_number_of_atoms [ 53] 0.001 0.001 0.0% copy_object [ 2] 0.000 0.000 0.0% read_xyz [ 1] 0.000 0.000 0.0% Other 0.621 0.1% Total 805.560 ChemShell exiting code 0 ### Cleaning up files ... removing unnecessary scratch files ... ### Compressing results and copying back result archive ... Creating tgz-file '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/nitrogen/at_sulfur/restart/st_st161905.18320137.tgz' ... st_st161905.18320137/ st_st161905.18320137/qts_hessian_rs.txt st_st161905.18320137/qts_reactant.txt st_st161905.18320137/vibmode_0075_mov.xyz st_st161905.18320137/vibmode_0074_mov.xyz st_st161905.18320137/vibmode_0073_mov.xyz st_st161905.18320137/vibmode_0072_mov.xyz st_st161905.18320137/vibmode_0071_mov.xyz st_st161905.18320137/vibmode_0070_mov.xyz st_st161905.18320137/vibmode_0069_mov.xyz st_st161905.18320137/vibmode_0068_mov.xyz st_st161905.18320137/vibmode_0067_mov.xyz st_st161905.18320137/vibmode_0066_mov.xyz st_st161905.18320137/vibmode_0065_mov.xyz st_st161905.18320137/vibmode_0064_mov.xyz st_st161905.18320137/vibmode_0063_mov.xyz st_st161905.18320137/vibmode_0062_mov.xyz st_st161905.18320137/vibmode_0061_mov.xyz st_st161905.18320137/vibmode_0060_mov.xyz st_st161905.18320137/vibmode_0059_mov.xyz st_st161905.18320137/vibmode_0058_mov.xyz st_st161905.18320137/vibmode_0057_mov.xyz st_st161905.18320137/vibmode_0056_mov.xyz st_st161905.18320137/vibmode_0055_mov.xyz st_st161905.18320137/vibmode_0054_mov.xyz st_st161905.18320137/vibmode_0053_mov.xyz st_st161905.18320137/vibmode_0052_mov.xyz st_st161905.18320137/vibmode_0051_mov.xyz st_st161905.18320137/vibmode_0050_mov.xyz st_st161905.18320137/vibmode_0049_mov.xyz st_st161905.18320137/vibmode_0048_mov.xyz st_st161905.18320137/vibmode_0047_mov.xyz st_st161905.18320137/vibmode_0046_mov.xyz st_st161905.18320137/vibmode_0045_mov.xyz st_st161905.18320137/vibmode_0044_mov.xyz st_st161905.18320137/vibmode_0043_mov.xyz st_st161905.18320137/vibmode_0042_mov.xyz st_st161905.18320137/vibmode_0041_mov.xyz st_st161905.18320137/vibmode_0040_mov.xyz st_st161905.18320137/vibmode_0039_mov.xyz st_st161905.18320137/vibmode_0038_mov.xyz st_st161905.18320137/vibmode_0037_mov.xyz st_st161905.18320137/vibmode_0036_mov.xyz st_st161905.18320137/vibmode_0035_mov.xyz st_st161905.18320137/vibmode_0034_mov.xyz st_st161905.18320137/vibmode_0033_mov.xyz st_st161905.18320137/vibmode_0032_mov.xyz st_st161905.18320137/vibmode_0031_mov.xyz st_st161905.18320137/vibmode_0030_mov.xyz st_st161905.18320137/vibmode_0029_mov.xyz st_st161905.18320137/vibmode_0028_mov.xyz st_st161905.18320137/vibmode_0027_mov.xyz st_st161905.18320137/vibmode_0026_mov.xyz st_st161905.18320137/vibmode_0025_mov.xyz st_st161905.18320137/vibmode_0024_mov.xyz st_st161905.18320137/vibmode_0023_mov.xyz st_st161905.18320137/vibmode_0022_mov.xyz st_st161905.18320137/vibmode_0021_mov.xyz st_st161905.18320137/vibmode_0020_mov.xyz st_st161905.18320137/vibmode_0019_mov.xyz st_st161905.18320137/vibmode_0018_mov.xyz st_st161905.18320137/vibmode_0017_mov.xyz st_st161905.18320137/vibmode_0016_mov.xyz st_st161905.18320137/vibmode_0015_mov.xyz st_st161905.18320137/vibmode_0014_mov.xyz st_st161905.18320137/vibmode_0013_mov.xyz st_st161905.18320137/vibmode_0012_mov.xyz st_st161905.18320137/vibmode_0011_mov.xyz st_st161905.18320137/vibmode_0010_mov.xyz st_st161905.18320137/vibmode_0009_mov.xyz st_st161905.18320137/vibmode_0008_mov.xyz st_st161905.18320137/vibmode_0007_mov.xyz st_st161905.18320137/vibmode_0006_mov.xyz st_st161905.18320137/vibmode_0005_mov.xyz st_st161905.18320137/vibmode_0004_mov.xyz st_st161905.18320137/vibmode_0003_mov.xyz st_st161905.18320137/vibmode_0002_mov.xyz st_st161905.18320137/vibmode_0001_mov.xyz st_st161905.18320137/vibspectrum st_st161905.18320137/vib_normal_modes st_st161905.18320137/hessian st_st161905.18320137/dipgrad st_st161905.18320137/amat.tmp st_st161905.18320137/a3mat.tmp st_st161905.18320137/a2mat.tmp st_st161905.18320137/aoforce.log st_st161905.18320137/control st_st161905.18320137/control.dbg st_st161905.18320137/dl-find.result st_st161905.18320137/gradient st_st161905.18320137/energy st_st161905.18320137/geom_opt.xyz st_st161905.18320137/dl-find.gradient st_st161905.18320137/dl-find.energy st_st161905.18320137/dl-find.coo st_st161905.18320137/geom_opt.c st_st161905.18320137/rdgrad.log st_st161905.18320137/out.ccf st_st161905.18320137/cosmo_transfer.tmp st_st161905.18320137/statistics st_st161905.18320137/ridft.log st_st161905.18320137/auxbasis st_st161905.18320137/beta st_st161905.18320137/alpha st_st161905.18320137/basis st_st161905.18320137/define.log st_st161905.18320137/script st_st161905.18320137/point_charges st_st161905.18320137/coord.save st_st161905.18320137/coord st_st161905.18320137/path_force.xyz st_st161905.18320137/path_active.xyz st_st161905.18320137/path.xyz st_st161905.18320137/geom_ini.c st_st161905.18320137/chemsh.err st_st161905.18320137/opt.out st_st161905.18320137/opt.err st_st161905.18320137/opt.chm st_st161905.18320137/chemshell_job.sh st_st161905.18320137/Li2C14N2H6S.xyz ### Cleanup of /tmp/st_st161905.18320137 is done by SYSTEM automatically END_TIME = 2025-08-06 15:43:26 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18320137 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 04:55:24 CPU Efficiency: 89.84% of 05:28:48 core-walltime Job Wall-clock time: 00:13:42 Memory Utilized: 2.74 GB Memory Efficiency: 5.32% of 51.56 GB