### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-07-13 15:11:42 HOSTNAME = n0904 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18092589 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/2_Li2/with_cosmo Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18092589 Basename of runDIR = st_st161905.18092589 Dirname of runDIR = /tmp Tar archive name = st_st161905.18092589 ### 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_st161905.18092589 (/tmp/st_st161905.18092589=/tmp/st_st161905.18092589) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/2_Li2/with_cosmo/chemshell_job.sh' -> '/tmp/st_st161905.18092589/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/2_Li2/with_cosmo/geom_opt.xyz' -> '/tmp/st_st161905.18092589/geom_opt.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/2_Li2/with_cosmo/opt.chm' -> '/tmp/st_st161905.18092589/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/2_Li2/with_cosmo/opt.err' -> '/tmp/st_st161905.18092589/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/2_Li2/with_cosmo/opt.out' -> '/tmp/st_st161905.18092589/opt.out' ### Performing Turbomole calculations ... Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux read_xyz/======================================== Tstep: 0.1 Ttot: 0.1 == dl-find/========================================= Tstep: 0.0 Ttot: 0.1 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.1 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.1 == Using 2018 CODATA recommended values Masses used: set mass { 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 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 1.0078250000 1.0078250000 31.9720700000 31.9720700000 31.9720700000 31.9720700000 7.0160030000 7.0160030000 } *********************************************************************** ** ** ** --------------------- ** ** 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 Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 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 ................................ 30 Number of input geometries ..................... 1 Variables to be optimised ...................... 90 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: 0.0 Ttot: 0.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219375461E+03 Testing convergence in cycle 1 Max grad 2.5324E-03 Target: 4.5000E-04 converged? no component 87 RMS grad 5.0556E-04 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 28.7 Ttot: 28.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219375562E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 1.0164E-04 Target: 1.0000E-06 converged? no Max step 1.0560E-02 Target: 1.8000E-03 converged? no component 87 RMS step 2.1082E-03 Target: 1.2000E-03 converged? no Max grad 2.4883E-03 Target: 4.5000E-04 converged? no component 87 RMS grad 4.6676E-04 Target: 3.0000E-04 converged? no Predicted step length 3.627E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 14.0 Ttot: 42.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219376284E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 7.2146E-04 Target: 1.0000E-06 converged? no Max step 1.1295E-01 Target: 1.8000E-03 converged? no component 87 RMS step 2.1082E-02 Target: 1.2000E-03 converged? no Max grad 3.9427E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 8.4680E-04 Target: 3.0000E-04 converged? no Predicted step length 3.677E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 18.2 Ttot: 61.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219376811E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 5.2694E-04 Target: 1.0000E-06 converged? no Max step 2.1681E-01 Target: 1.8000E-03 converged? no component 87 RMS step 3.8760E-02 Target: 1.2000E-03 converged? no Max grad 6.5409E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 1.4304E-03 Target: 3.0000E-04 converged? no Predicted step length 3.653E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.0 Ttot: 81.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219377146E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 3.3522E-04 Target: 1.0000E-06 converged? no Max step 1.4328E-02 Target: 1.8000E-03 converged? no component 58 RMS step 3.8510E-03 Target: 1.2000E-03 converged? no Max grad 2.4473E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 6.3807E-04 Target: 3.0000E-04 converged? no Predicted step length 9.540E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.5 Ttot: 98.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219377430E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 2.8423E-04 Target: 1.0000E-06 converged? no Max step 5.6107E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.0056E-02 Target: 1.2000E-03 converged? no Max grad 1.7299E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 4.8888E-04 Target: 3.0000E-04 converged? no Predicted step length 1.201E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 116.1 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.219377560E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 1.2986E-04 Target: 1.0000E-06 converged? no Max step 7.5090E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.2656E-02 Target: 1.2000E-03 converged? no Max grad 2.1638E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 4.4525E-04 Target: 3.0000E-04 converged? no Predicted step length 1.358E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 133.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219377661E+03 Testing convergence in cycle 8 Energy 1.0121E-04 Target: 1.0000E-06 converged? no Max step 8.7926E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.4312E-02 Target: 1.2000E-03 converged? no Max grad 8.6901E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 1.0865E-03 Target: 3.0000E-04 converged? no Predicted step length 2.292E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 150.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219377776E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 1.1520E-04 Target: 1.0000E-06 converged? no Max step 1.8477E-02 Target: 1.8000E-03 converged? no component 62 RMS step 2.4160E-03 Target: 1.2000E-03 converged? no Max grad 1.0090E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 2.3144E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.050E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.6 Ttot: 167.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219377789E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 1.2892E-05 Target: 1.0000E-06 converged? no Max step 3.3814E-03 Target: 1.8000E-03 converged? no component 85 RMS step 1.1064E-03 Target: 1.2000E-03 converged? yes Max grad 6.6850E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 1.7613E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.754E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.3 Ttot: 181.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219377843E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 5.3936E-05 Target: 1.0000E-06 converged? no Max step 1.7185E-02 Target: 1.8000E-03 converged? no component 87 RMS step 3.9572E-03 Target: 1.2000E-03 converged? no Max grad 1.5211E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 2.4055E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.083E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.4 Ttot: 197.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219377906E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 6.2817E-05 Target: 1.0000E-06 converged? no Max step 2.7460E-02 Target: 1.8000E-03 converged? no component 87 RMS step 5.3583E-03 Target: 1.2000E-03 converged? no Max grad 1.8403E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 2.7073E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.266E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.2 Ttot: 211.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378038E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 1.3228E-04 Target: 1.0000E-06 converged? no Max step 7.5895E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.3344E-02 Target: 1.2000E-03 converged? no Max grad 2.4480E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 4.7027E-04 Target: 3.0000E-04 converged? no Predicted step length 1.703E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 229.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378224E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 1.8532E-04 Target: 1.0000E-06 converged? no Max step 1.0263E-01 Target: 1.8000E-03 converged? no component 87 RMS step 1.7952E-02 Target: 1.2000E-03 converged? no Max grad 1.0583E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 3.3085E-04 Target: 3.0000E-04 converged? no Predicted step length 2.258E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 247.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378266E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 4.2545E-05 Target: 1.0000E-06 converged? no Max step 8.0670E-03 Target: 1.8000E-03 converged? no component 85 RMS step 2.3802E-03 Target: 1.2000E-03 converged? no Max grad 6.8903E-04 Target: 4.5000E-04 converged? no component 37 RMS grad 2.0658E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.672E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 260.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378305E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 3.8594E-05 Target: 1.0000E-06 converged? no Max step 4.1422E-02 Target: 1.8000E-03 converged? no component 85 RMS step 8.0874E-03 Target: 1.2000E-03 converged? no Max grad 1.2771E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 2.8094E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.054E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.7 Ttot: 276.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378383E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 7.8606E-05 Target: 1.0000E-06 converged? no Max step 6.1814E-02 Target: 1.8000E-03 converged? no component 85 RMS step 1.1112E-02 Target: 1.2000E-03 converged? no Max grad 1.4346E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.3717E-04 Target: 3.0000E-04 converged? no Predicted step length 3.847E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.7 Ttot: 292.3 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.219378533E+03 Testing convergence in cycle 18 Energy 1.4966E-04 Target: 1.0000E-06 converged? no Max step 2.2678E-01 Target: 1.8000E-03 converged? no component 85 RMS step 4.0552E-02 Target: 1.2000E-03 converged? no Max grad 7.6228E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 1.1701E-03 Target: 3.0000E-04 converged? no Predicted step length 3.553E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.0 Ttot: 310.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378684E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 1.5099E-04 Target: 1.0000E-06 converged? no Max step 1.8436E-02 Target: 1.8000E-03 converged? no component 70 RMS step 3.7455E-03 Target: 1.2000E-03 converged? no Max grad 6.4359E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 2.4237E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.999E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.3 Ttot: 327.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378726E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 4.1590E-05 Target: 1.0000E-06 converged? no Max step 1.5465E-02 Target: 1.8000E-03 converged? no component 87 RMS step 3.1612E-03 Target: 1.2000E-03 converged? no Max grad 4.3448E-04 Target: 4.5000E-04 converged? yes component 53 RMS grad 1.8119E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.306E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.0 Ttot: 341.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378784E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 5.7903E-05 Target: 1.0000E-06 converged? no Max step 5.4553E-02 Target: 1.8000E-03 converged? no component 85 RMS step 9.8090E-03 Target: 1.2000E-03 converged? no Max grad 6.0278E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 1.9578E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.536E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.4 Ttot: 356.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219378985E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 2.0138E-04 Target: 1.0000E-06 converged? no Max step 5.7790E-02 Target: 1.8000E-03 converged? no component 85 RMS step 1.0052E-02 Target: 1.2000E-03 converged? no Max grad 2.2733E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 3.1525E-04 Target: 3.0000E-04 converged? no Predicted step length 8.280E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.9 Ttot: 371.9 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.219379032E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 4.6947E-05 Target: 1.0000E-06 converged? no Max step 4.9342E-02 Target: 1.8000E-03 converged? no component 85 RMS step 8.7276E-03 Target: 1.2000E-03 converged? no Max grad 5.6113E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 1.4632E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.548E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.5 Ttot: 389.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379038E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 6.2180E-06 Target: 1.0000E-06 converged? no Max step 7.8154E-03 Target: 1.8000E-03 converged? no component 87 RMS step 1.6322E-03 Target: 1.2000E-03 converged? no Max grad 2.3119E-04 Target: 4.5000E-04 converged? yes component 52 RMS grad 8.3803E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.457E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 403.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379038E+03 Rejecting step, energy 2.170E-07 higher Trust radius 7.285E-03 dl-find/turbomole/=============================== Tstep: 14.4 Ttot: 417.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379036E+03 Rejecting step, energy 2.328E-06 higher Trust radius 3.643E-03 dl-find/turbomole/=============================== Tstep: 12.6 Ttot: 430.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379040E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 2.2080E-06 Target: 1.0000E-06 converged? no Max step 1.4466E-03 Target: 1.8000E-03 converged? yes component 87 RMS step 3.8395E-04 Target: 1.2000E-03 converged? yes Max grad 2.1072E-04 Target: 4.5000E-04 converged? yes component 52 RMS grad 7.6933E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.848E-02 Trust radius 7.285E-03 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 442.6 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.219379038E+03 Rejecting step, energy 2.736E-06 higher Trust radius 3.643E-03 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 455.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379036E+03 Rejecting step, energy 4.270E-06 higher Trust radius 1.821E-03 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 468.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379042E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 1.2670E-06 Target: 1.0000E-06 converged? no Max step 5.5046E-04 Target: 1.8000E-03 converged? yes component 85 RMS step 1.9198E-04 Target: 1.2000E-03 converged? yes Max grad 1.9812E-04 Target: 4.5000E-04 converged? yes component 52 RMS grad 7.4445E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.101E-02 Trust radius 3.643E-03 dl-find/turbomole/=============================== Tstep: 11.4 Ttot: 479.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379037E+03 Rejecting step, energy 4.165E-06 higher Trust radius 1.821E-03 dl-find/turbomole/=============================== Tstep: 11.6 Ttot: 491.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379037E+03 Rejecting step, energy 5.129E-06 higher Trust radius 9.106E-04 dl-find/turbomole/=============================== Tstep: 9.7 Ttot: 501.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379036E+03 Rejecting step, energy 5.538E-06 higher Trust radius 4.553E-04 dl-find/turbomole/=============================== Tstep: 9.8 Ttot: 510.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379036E+03 Rejecting step, energy 5.641E-06 higher Trust radius 2.277E-04 dl-find/turbomole/=============================== Tstep: 9.8 Ttot: 520.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379042E+03 Testing convergence in cycle 35 Energy 1.6900E-07 Target: 1.0000E-06 converged? yes Max step 1.1743E-04 Target: 1.8000E-03 converged? yes component 85 RMS step 2.3997E-05 Target: 1.2000E-03 converged? yes Max grad 1.9616E-04 Target: 4.5000E-04 converged? yes component 52 RMS grad 7.4033E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2219.379041803000 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 ................................ 30 Number of input geometries ..................... 1 Variables to be optimised ...................... 90 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 35 Number of steps ................................ 35 Number of accepted steps / line searches ....... 27 Timing report ============= Module CPU time Wall clock time Total ................................. 0.800 (100.00%) 531.583 (100.00%) seconds Energy and Gradient ................... 0.784 ( 97.98%) 531.440 ( 99.97%) seconds Step direction ........................ 0.006 ( 0.72%) 0.132 ( 0.02%) 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 ( 0.01%) 0.000 ( 0.00%) seconds exit 0 write_xyz/======================================= Tstep: 11.2 Ttot: 531.8 == dl-find/========================================= Tstep: 0.0 Ttot: 531.8 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 531.8 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 531.8 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 531.8 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 531.8 == Using 2018 CODATA recommended values Masses used: set mass { 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 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 1.0078250000 1.0078250000 31.9720700000 31.9720700000 31.9720700000 31.9720700000 7.0160030000 7.0160030000 } *********************************************************************** ** ** ** --------------------- ** ** 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 Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 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 ................................ 30 Number of input geometries ..................... 1 Variables to be optimised ...................... 90 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: 531.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.219379042E+03 dl-find/turbomole/=============================== Tstep: 27.1 Ttot: 558.8 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00006 0.00012 0.00037 0.00039 0.00061 0.00076 0.00097 0.00112 0.00157 0.00181 0.00236 0.00277 0.00314 0.00337 0.00418 0.00424 0.00466 0.00494 0.00550 0.00615 0.00725 0.00760 0.00804 0.00946 0.00959 0.01009 0.01085 0.01117 0.01160 0.01403 0.01437 0.01500 0.01580 0.01834 0.01984 0.02146 0.02321 0.02365 0.02491 0.02749 0.02899 0.03053 0.03187 0.03231 0.03440 0.03652 0.03933 0.04095 0.04120 0.04185 0.04330 0.04923 0.05199 0.05412 0.05476 0.05730 0.05913 0.06164 0.06385 0.06529 0.06977 0.07154 0.07582 0.07984 0.08105 0.08440 0.08527 0.08879 0.09438 0.09581 0.10140 0.10723 0.10951 0.11098 0.11517 0.40327 0.40364 0.40392 0.40415 0.40501 0.40708 0.40736 0.40976 Testing convergence in cycle 1 Max grad 1.9588E-04 Target: 4.5000E-04 converged? yes component 52 RMS grad 7.3971E-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 0.0000206763 23.374 33.631 0.0000532508 0.0007403671 -0.0016572063 2 0.0000609098 40.119 57.722 0.0000913973 0.0007403671 -0.0016572063 3 0.0001199367 56.296 80.998 0.0001282526 0.0007403671 -0.0016572063 4 0.0003659817 98.341 141.491 0.0002240370 0.0007403671 -0.0016572063 5 0.0003857862 100.967 145.268 0.0002300188 0.0007385161 -0.0016482423 6 0.0006088545 126.841 182.496 0.0002889660 0.0006901957 -0.0014367786 7 0.0007648857 142.168 204.548 0.0003238831 0.0006626838 -0.0013320807 8 0.0009678574 159.923 230.093 0.0003643306 0.0006318347 -0.0012250378 9 0.0011233475 172.291 247.888 0.0003925066 0.0006109857 -0.0011578924 10 0.0015719621 203.810 293.237 0.0004643132 0.0005601936 -0.0010086451 11 0.0018146042 218.975 315.057 0.0004988626 0.0005369336 -0.0009460085 12 0.0023598177 249.714 359.283 0.0005688912 0.0004920791 -0.0008335380 13 0.0027747353 270.779 389.591 0.0006168801 0.0004630722 -0.0007658479 14 0.0031427050 288.175 414.619 0.0006565106 0.0004401509 -0.0007148047 15 0.0033730091 298.547 429.543 0.0006801406 0.0004269200 -0.0006862433 16 0.0041770164 332.229 478.003 0.0007568731 0.0003861425 -0.0006019998 17 0.0042393171 334.697 481.555 0.0007624966 0.0003832827 -0.0005962922 18 0.0046582947 350.847 504.791 0.0007992883 0.0003649957 -0.0005603738 19 0.0049404798 361.317 519.855 0.0008231415 0.0003535259 -0.0005383393 20 0.0054970885 381.128 548.358 0.0008682730 0.0003326361 -0.0004991363 21 0.0061499245 403.124 580.006 0.0009183851 0.0003106506 -0.0004591033 22 0.0072454033 437.558 629.548 0.0009968303 0.0002786824 -0.0004029851 23 0.0076018478 448.192 644.848 0.0010210559 0.0002693898 -0.0003871125 24 0.0080375525 460.857 663.070 0.0010499095 0.0002586667 -0.0003690319 25 0.0094640563 500.084 719.509 0.0011392751 0.0002277375 -0.0003182418 26 0.0095871858 503.327 724.175 0.0011466623 0.0002253297 -0.0003143698 27 0.0100932357 516.440 743.041 0.0011765358 0.0002158155 -0.0002991830 28 0.0108482463 535.407 770.331 0.0012197469 0.0002026708 -0.0002784918 29 0.0111721897 543.342 781.748 0.0012378246 0.0001973820 -0.0002702603 30 0.0115955627 553.542 796.423 0.0012610603 0.0001907616 -0.0002600308 31 0.0140315474 608.916 876.094 0.0013872117 0.0001581132 -0.0002107692 32 0.0143691214 616.197 886.570 0.0014037994 0.0001542113 -0.0002050111 33 0.0149970729 629.517 905.735 0.0014341455 0.0001472945 -0.0001948704 34 0.0158012837 646.175 929.702 0.0014720960 0.0001390348 -0.0001828720 35 0.0183421231 696.192 1001.665 0.0015860423 0.0001166738 -0.0001509904 36 0.0198396244 724.054 1041.752 0.0016495165 0.0001056792 -0.0001356351 37 0.0214644828 753.121 1083.572 0.0017157348 0.0000952217 -0.0001212258 38 0.0232129758 783.195 1126.842 0.0017842486 0.0000854055 -0.0001078752 39 0.0236514797 790.557 1137.436 0.0018010224 0.0000831483 -0.0001048295 40 0.0249069665 811.269 1167.235 0.0018482060 0.0000770903 -0.0000967000 41 0.0274859166 852.235 1226.176 0.0019415343 0.0000662911 -0.0000823732 42 0.0289910349 875.258 1259.301 0.0019939847 0.0000608561 -0.0000752442 43 0.0305306976 898.199 1292.308 0.0020462482 0.0000558558 -0.0000687346 44 0.0318653800 917.622 1320.253 0.0020904968 0.0000519251 -0.0000636513 45 0.0323088251 923.985 1329.408 0.0021049924 0.0000506948 -0.0000620665 46 0.0344027573 953.457 1371.811 0.0021721338 0.0000453446 -0.0000552096 47 0.0365166960 982.313 1413.330 0.0022378743 0.0000406243 -0.0000492085 48 0.0393297433 1019.447 1466.757 0.0023224721 0.0000352300 -0.0000424086 49 0.0409453759 1040.176 1496.581 0.0023696946 0.0000325214 -0.0000390183 50 0.0411990584 1043.393 1501.210 0.0023770242 0.0000321192 -0.0000385162 51 0.0418512866 1051.620 1513.046 0.0023957658 0.0000311119 -0.0000372607 52 0.0433009139 1069.677 1539.027 0.0024369044 0.0000290052 -0.0000346424 53 0.0492326665 1140.594 1641.060 0.0025984636 0.0000219736 -0.0000259821 54 0.0519855507 1172.049 1686.316 0.0026701231 0.0000194063 -0.0000228525 55 0.0541217522 1195.887 1720.615 0.0027244314 0.0000176549 -0.0000207282 56 0.0547610706 1202.930 1730.747 0.0027404755 0.0000171672 -0.0000201383 57 0.0573016107 1230.517 1770.440 0.0028033245 0.0000153787 -0.0000179810 58 0.0591260343 1249.953 1798.403 0.0028476023 0.0000142278 -0.0000165982 59 0.0616379258 1276.228 1836.207 0.0029074614 0.0000128031 -0.0000148926 60 0.0638486489 1298.913 1868.846 0.0029591420 0.0000116848 -0.0000135586 61 0.0652910829 1313.503 1889.838 0.0029923810 0.0000110160 -0.0000127631 62 0.0697703956 1357.813 1953.590 0.0030933250 0.0000092043 -0.0000106167 63 0.0715414723 1374.938 1978.229 0.0031323400 0.0000085845 -0.0000098854 64 0.0758241044 1415.494 2036.580 0.0032247318 0.0000072738 -0.0000083447 65 0.0798373560 1452.471 2089.781 0.0033089715 0.0000062498 -0.0000071466 66 0.0810527131 1463.484 2105.627 0.0033340625 0.0000059729 -0.0000068235 67 0.0843995774 1493.394 2148.661 0.0034022020 0.0000052799 -0.0000060168 68 0.0852664016 1501.043 2159.667 0.0034196284 0.0000051156 -0.0000058259 69 0.0887902378 1531.746 2203.841 0.0034895752 0.0000045050 -0.0000051181 70 0.0943776200 1579.206 2272.125 0.0035976960 0.0000036986 -0.0000041868 71 0.0958085316 1591.133 2289.285 0.0036248667 0.0000035193 -0.0000039804 72 0.1013990747 1636.897 2355.129 0.0037291251 0.0000029067 -0.0000032769 73 0.1072344092 1683.338 2421.948 0.0038349264 0.0000023922 -0.0000026884 74 0.1095071607 1701.083 2447.479 0.0038753525 0.0000022201 -0.0000024922 75 0.1109841106 1712.516 2463.929 0.0039013989 0.0000021158 -0.0000023733 76 0.1151718988 1744.526 2509.984 0.0039743235 0.0000018485 -0.0000020694 77 0.4032729589 3264.403 4696.748 0.0074368583 0.0000000024 -0.0000000025 78 0.4036447673 3265.908 4698.913 0.0074402858 0.0000000023 -0.0000000025 79 0.4039191881 3267.018 4700.510 0.0074428145 0.0000000023 -0.0000000025 80 0.4041499529 3267.951 4701.852 0.0074449403 0.0000000023 -0.0000000025 81 0.4050119803 3271.434 4706.864 0.0074528759 0.0000000023 -0.0000000024 82 0.4070799621 3279.776 4718.865 0.0074718788 0.0000000022 -0.0000000023 83 0.4073591466 3280.900 4720.483 0.0074744405 0.0000000022 -0.0000000023 84 0.4097619938 3290.562 4734.385 0.0074964524 0.0000000021 -0.0000000022 total 0.2011772247 0.0153183732 -0.0269443680 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 ......................... 0.201177 528.191 126.241 63526.7 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.015318 40.218 9.612 4837.2 H_total ..................... 0.019119 50.196 11.997 6037.2 S_trans*T ................... 0.020756 54.494 13.024 6554.1 S_rot*T ..................... 0.016567 43.498 10.396 5231.6 S_vib*T ..................... 0.026944 70.742 16.908 8508.4 S_total*T ................... 0.064267 168.734 40.328 20294.0 H(T) ........................ 0.220296 578.386 138.238 69563.9 S(T)*T ...................... 0.064267 168.734 40.328 20294.0 G(T) ........................ 0.156028 409.653 97.909 49269.9 Total free energy G (electronic energy+ZPE+RRHO): -2219.223013 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 ................... 0.017712 46.503 11.114 5593.0 S_total*T ................... 0.061224 160.743 38.418 19332.9 S(T)*T ...................... 0.061224 160.743 38.418 19332.9 G(T) ........................ 0.159072 417.644 99.819 50231.0 Total free energy G (electronic energy+ZPE+RRHO): -2219.219970 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 ................................ 30 Number of input geometries ..................... 1 Variables to be optimised ...................... 90 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 ................................. 0.168 (100.00%) 666.707 (100.00%) seconds Energy and Gradient ................... 0.009 ( 5.23%) 27.087 ( 4.06%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.65%) 0.007 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.01%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 639.382 53.4% rdgrad [ 36] 160.060 13.4% ridft [ 36] 396.745 33.1% define [ 2] 0.427 0.0% ChemShell 1.845 0.2% Total 1198.460 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 1198.320 0.379 0.0% turbomole [ 37] 1197.940 1197.672 99.9% set_matrix_element [ 64926] 0.259 0.259 0.0% get_number_of_bqs [ 39] 0.001 0.001 0.0% get_atom_entry [ 1110] 0.007 0.007 0.0% set_matrix_size [ 77] 0.001 0.001 0.0% get_number_of_atoms [ 39] 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 0.140 0.0% Total 1198.460 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_S4/2_Li2/with_cosmo/st_st161905.18092589.tgz' ... st_st161905.18092589/ st_st161905.18092589/qts_hessian_rs.txt st_st161905.18092589/qts_reactant.txt st_st161905.18092589/vibmode_0090_mov.xyz st_st161905.18092589/vibmode_0089_mov.xyz st_st161905.18092589/vibmode_0088_mov.xyz st_st161905.18092589/vibmode_0087_mov.xyz st_st161905.18092589/vibmode_0086_mov.xyz st_st161905.18092589/vibmode_0085_mov.xyz st_st161905.18092589/vibmode_0084_mov.xyz st_st161905.18092589/vibmode_0083_mov.xyz st_st161905.18092589/vibmode_0082_mov.xyz st_st161905.18092589/vibmode_0081_mov.xyz st_st161905.18092589/vibmode_0080_mov.xyz st_st161905.18092589/vibmode_0079_mov.xyz st_st161905.18092589/vibmode_0078_mov.xyz st_st161905.18092589/vibmode_0077_mov.xyz st_st161905.18092589/vibmode_0076_mov.xyz st_st161905.18092589/vibmode_0075_mov.xyz st_st161905.18092589/vibmode_0074_mov.xyz st_st161905.18092589/vibmode_0073_mov.xyz st_st161905.18092589/vibmode_0072_mov.xyz st_st161905.18092589/vibmode_0071_mov.xyz st_st161905.18092589/vibmode_0070_mov.xyz st_st161905.18092589/vibmode_0069_mov.xyz st_st161905.18092589/vibmode_0068_mov.xyz st_st161905.18092589/vibmode_0067_mov.xyz st_st161905.18092589/vibmode_0066_mov.xyz st_st161905.18092589/vibmode_0065_mov.xyz st_st161905.18092589/vibmode_0064_mov.xyz st_st161905.18092589/vibmode_0063_mov.xyz st_st161905.18092589/vibmode_0062_mov.xyz st_st161905.18092589/vibmode_0061_mov.xyz st_st161905.18092589/vibmode_0060_mov.xyz st_st161905.18092589/vibmode_0059_mov.xyz st_st161905.18092589/vibmode_0058_mov.xyz st_st161905.18092589/vibmode_0057_mov.xyz st_st161905.18092589/vibmode_0056_mov.xyz st_st161905.18092589/vibmode_0055_mov.xyz st_st161905.18092589/vibmode_0054_mov.xyz st_st161905.18092589/vibmode_0053_mov.xyz st_st161905.18092589/vibmode_0052_mov.xyz st_st161905.18092589/vibmode_0051_mov.xyz st_st161905.18092589/vibmode_0050_mov.xyz st_st161905.18092589/vibmode_0049_mov.xyz st_st161905.18092589/vibmode_0048_mov.xyz st_st161905.18092589/vibmode_0047_mov.xyz st_st161905.18092589/vibmode_0046_mov.xyz st_st161905.18092589/vibmode_0045_mov.xyz st_st161905.18092589/vibmode_0044_mov.xyz st_st161905.18092589/vibmode_0043_mov.xyz st_st161905.18092589/vibmode_0042_mov.xyz st_st161905.18092589/vibmode_0041_mov.xyz st_st161905.18092589/vibmode_0040_mov.xyz st_st161905.18092589/vibmode_0039_mov.xyz st_st161905.18092589/vibmode_0038_mov.xyz st_st161905.18092589/vibmode_0037_mov.xyz st_st161905.18092589/vibmode_0036_mov.xyz st_st161905.18092589/vibmode_0035_mov.xyz st_st161905.18092589/vibmode_0034_mov.xyz st_st161905.18092589/vibmode_0033_mov.xyz st_st161905.18092589/vibmode_0032_mov.xyz st_st161905.18092589/vibmode_0031_mov.xyz st_st161905.18092589/vibmode_0030_mov.xyz st_st161905.18092589/vibmode_0029_mov.xyz st_st161905.18092589/vibmode_0028_mov.xyz st_st161905.18092589/vibmode_0027_mov.xyz st_st161905.18092589/vibmode_0026_mov.xyz st_st161905.18092589/vibmode_0025_mov.xyz st_st161905.18092589/vibmode_0024_mov.xyz st_st161905.18092589/vibmode_0023_mov.xyz st_st161905.18092589/vibmode_0022_mov.xyz st_st161905.18092589/vibmode_0021_mov.xyz st_st161905.18092589/vibmode_0020_mov.xyz st_st161905.18092589/vibmode_0019_mov.xyz st_st161905.18092589/vibmode_0018_mov.xyz st_st161905.18092589/vibmode_0017_mov.xyz st_st161905.18092589/vibmode_0016_mov.xyz st_st161905.18092589/vibmode_0015_mov.xyz st_st161905.18092589/vibmode_0014_mov.xyz st_st161905.18092589/vibmode_0013_mov.xyz st_st161905.18092589/vibmode_0012_mov.xyz st_st161905.18092589/vibmode_0011_mov.xyz st_st161905.18092589/vibmode_0010_mov.xyz st_st161905.18092589/vibmode_0009_mov.xyz st_st161905.18092589/vibmode_0008_mov.xyz st_st161905.18092589/vibmode_0007_mov.xyz st_st161905.18092589/vibmode_0006_mov.xyz st_st161905.18092589/vibmode_0005_mov.xyz st_st161905.18092589/vibmode_0004_mov.xyz st_st161905.18092589/vibmode_0003_mov.xyz st_st161905.18092589/vibmode_0002_mov.xyz st_st161905.18092589/vibmode_0001_mov.xyz st_st161905.18092589/vibspectrum st_st161905.18092589/vib_normal_modes st_st161905.18092589/hessian st_st161905.18092589/dipgrad st_st161905.18092589/amat.tmp st_st161905.18092589/a3mat.tmp st_st161905.18092589/a2mat.tmp st_st161905.18092589/aoforce.log st_st161905.18092589/control st_st161905.18092589/control.dbg st_st161905.18092589/dl-find.result st_st161905.18092589/gradient st_st161905.18092589/energy st_st161905.18092589/dl-find.gradient st_st161905.18092589/dl-find.energy st_st161905.18092589/dl-find.coo st_st161905.18092589/geom_opt.c st_st161905.18092589/rdgrad.log st_st161905.18092589/out.ccf st_st161905.18092589/cosmo_transfer.tmp st_st161905.18092589/statistics st_st161905.18092589/ridft.log st_st161905.18092589/auxbasis st_st161905.18092589/beta st_st161905.18092589/alpha st_st161905.18092589/basis st_st161905.18092589/define.log st_st161905.18092589/script st_st161905.18092589/point_charges st_st161905.18092589/coord.save st_st161905.18092589/coord st_st161905.18092589/path_force.xyz st_st161905.18092589/path_active.xyz st_st161905.18092589/path.xyz st_st161905.18092589/geom_ini.c st_st161905.18092589/chemsh.err st_st161905.18092589/opt.out st_st161905.18092589/opt.err st_st161905.18092589/opt.chm st_st161905.18092589/geom_opt.xyz st_st161905.18092589/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18092589 is done by SYSTEM automatically END_TIME = 2025-07-13 15:31:55 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18092589 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 07:31:23 CPU Efficiency: 93.03% of 08:05:12 core-walltime Job Wall-clock time: 00:20:13 Memory Utilized: 2.28 GB Memory Efficiency: 4.43% of 51.56 GB