### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-07-25 22:47:44 HOSTNAME = n0823 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18230583 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/2_Li2 Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18230583 Basename of runDIR = st_st161905.18230583 Dirname of runDIR = /tmp Tar archive name = st_st161905.18230583 ### 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_st161905.18230583 (/tmp/st_st161905.18230583=/tmp/st_st161905.18230583) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/2_Li2/chemshell_job.sh' -> '/tmp/st_st161905.18230583/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/2_Li2/geom_opt.xyz' -> '/tmp/st_st161905.18230583/geom_opt.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/2_Li2/opt.chm' -> '/tmp/st_st161905.18230583/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/2_Li2/opt.err' -> '/tmp/st_st161905.18230583/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S0/2_Li2/opt.out' -> '/tmp/st_st161905.18230583/opt.out' ### Performing Turbomole calculations ... Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux read_xyz/======================================== Tstep: 0.0 Ttot: 0.0 == dl-find/========================================= Tstep: 0.0 Ttot: 0.0 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.0 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.0 == 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 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 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 ................................ 26 Number of input geometries ..................... 1 Variables to be optimised ...................... 78 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: 0.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.273087912E+02 Testing convergence in cycle 1 Max grad 3.2107E-01 Target: 4.5000E-04 converged? no component 76 RMS grad 6.8571E-02 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 68.4 Ttot: 68.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.273208270E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 1.2036E-02 Target: 1.0000E-06 converged? no Max step 1.0604E-02 Target: 1.8000E-03 converged? no component 76 RMS step 2.2646E-03 Target: 1.2000E-03 converged? no Max grad 3.1731E-01 Target: 4.5000E-04 converged? no component 76 RMS grad 6.7717E-02 Target: 3.0000E-04 converged? no Predicted step length 1.610E+00 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 81.6 == eandg Spin: 0.00000000 Energy calculation finished, energy: -6.274327967E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 1.1197E-01 Target: 1.0000E-06 converged? no Max step 1.1172E-01 Target: 1.8000E-03 converged? no component 76 RMS step 2.2646E-02 Target: 1.2000E-03 converged? no Max grad 2.8162E-01 Target: 4.5000E-04 converged? no component 76 RMS grad 5.9670E-02 Target: 3.0000E-04 converged? no Predicted step length 1.533E+00 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 95.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.276160819E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 1.8329E-01 Target: 1.0000E-06 converged? no Max step 2.3253E-01 Target: 1.8000E-03 converged? no component 76 RMS step 4.5291E-02 Target: 1.2000E-03 converged? no Max grad 2.2091E-01 Target: 4.5000E-04 converged? no component 76 RMS grad 4.6027E-02 Target: 3.0000E-04 converged? no Predicted step length 1.432E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.2 Ttot: 110.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.277844599E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 1.6838E-01 Target: 1.0000E-06 converged? no Max step 3.0117E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 1.6293E-01 Target: 4.5000E-04 converged? no component 76 RMS grad 3.3101E-02 Target: 3.0000E-04 converged? no Predicted step length 1.407E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.9 Ttot: 124.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.279029777E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 1.1852E-01 Target: 1.0000E-06 converged? no Max step 3.1022E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 1.2095E-01 Target: 4.5000E-04 converged? no component 76 RMS grad 2.3900E-02 Target: 3.0000E-04 converged? no Predicted step length 1.474E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.8 Ttot: 139.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.279868530E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 8.3875E-02 Target: 1.0000E-06 converged? no Max step 3.1690E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 9.0713E-02 Target: 4.5000E-04 converged? no component 76 RMS grad 1.7454E-02 Target: 3.0000E-04 converged? no Predicted step length 1.564E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 152.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.280471108E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 6.0258E-02 Target: 1.0000E-06 converged? no Max step 3.2106E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 6.8732E-02 Target: 4.5000E-04 converged? no component 76 RMS grad 1.2923E-02 Target: 3.0000E-04 converged? no Predicted step length 1.656E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.1 Ttot: 166.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.280909842E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 4.3873E-02 Target: 1.0000E-06 converged? no Max step 3.2292E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 5.2463E-02 Target: 4.5000E-04 converged? no component 76 RMS grad 9.6865E-03 Target: 3.0000E-04 converged? no Predicted step length 1.730E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.9 Ttot: 180.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.281234807E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 3.2496E-02 Target: 1.0000E-06 converged? no Max step 3.2241E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 4.0212E-02 Target: 4.5000E-04 converged? no component 76 RMS grad 7.3281E-03 Target: 3.0000E-04 converged? no Predicted step length 1.813E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 194.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.281474228E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 2.3942E-02 Target: 1.0000E-06 converged? no Max step 3.1831E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 3.0846E-02 Target: 4.5000E-04 converged? no component 76 RMS grad 5.8859E-03 Target: 3.0000E-04 converged? no Predicted step length 2.650E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 207.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.281647739E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 1.7351E-02 Target: 1.0000E-06 converged? no Max step 3.0866E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 2.3489E-02 Target: 4.5000E-04 converged? no component 76 RMS grad 5.3383E-03 Target: 3.0000E-04 converged? no Predicted step length 1.639E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.1 Ttot: 219.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.281792268E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 1.4453E-02 Target: 1.0000E-06 converged? no Max step 3.1669E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 1.7277E-02 Target: 4.5000E-04 converged? no component 76 RMS grad 3.8289E-03 Target: 3.0000E-04 converged? no Predicted step length 1.643E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 232.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.281885950E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 9.3682E-03 Target: 1.0000E-06 converged? no Max step 3.0869E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 3.2695E-02 Target: 4.5000E-04 converged? no component 23 RMS grad 4.7639E-03 Target: 3.0000E-04 converged? no Predicted step length 1.566E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.3 Ttot: 243.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.281971112E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 8.5162E-03 Target: 1.0000E-06 converged? no Max step 3.1271E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 1.3811E-02 Target: 4.5000E-04 converged? no component 23 RMS grad 2.4472E-03 Target: 3.0000E-04 converged? no Predicted step length 1.055E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 256.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282021559E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 5.0447E-03 Target: 1.0000E-06 converged? no Max step 3.1156E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 1.0213E-02 Target: 4.5000E-04 converged? no component 23 RMS grad 1.6734E-03 Target: 3.0000E-04 converged? no Predicted step length 1.186E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.6 Ttot: 268.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282028566E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 7.0064E-04 Target: 1.0000E-06 converged? no Max step 2.9659E-01 Target: 1.8000E-03 converged? no component 76 RMS step 5.6614E-02 Target: 1.2000E-03 converged? no Max grad 2.2036E-02 Target: 4.5000E-04 converged? no component 56 RMS grad 4.9750E-03 Target: 3.0000E-04 converged? no Predicted step length 3.962E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 281.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282061232E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 3.2666E-03 Target: 1.0000E-06 converged? no Max step 2.3817E-01 Target: 1.8000E-03 converged? no component 76 RMS step 4.4858E-02 Target: 1.2000E-03 converged? no Max grad 3.8798E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 7.7972E-04 Target: 3.0000E-04 converged? no Predicted step length 1.252E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 294.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282063604E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 2.3722E-04 Target: 1.0000E-06 converged? no Max step 7.4187E-02 Target: 1.8000E-03 converged? no component 76 RMS step 1.4177E-02 Target: 1.2000E-03 converged? no Max grad 1.6328E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 5.4712E-04 Target: 3.0000E-04 converged? no Predicted step length 1.522E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 10.4 Ttot: 304.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282066434E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 2.8298E-04 Target: 1.0000E-06 converged? no Max step 7.9567E-02 Target: 1.8000E-03 converged? no component 76 RMS step 1.7228E-02 Target: 1.2000E-03 converged? no Max grad 1.6612E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 5.6391E-04 Target: 3.0000E-04 converged? no Predicted step length 1.902E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.2 Ttot: 316.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282068767E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 2.3331E-04 Target: 1.0000E-06 converged? no Max step 7.6304E-02 Target: 1.8000E-03 converged? no component 4 RMS step 2.1541E-02 Target: 1.2000E-03 converged? no Max grad 7.6120E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 1.2912E-03 Target: 3.0000E-04 converged? no Predicted step length 7.009E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 327.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282070873E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 2.1063E-04 Target: 1.0000E-06 converged? no Max step 4.1120E-02 Target: 1.8000E-03 converged? no component 76 RMS step 7.9365E-03 Target: 1.2000E-03 converged? no Max grad 1.3611E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8797E-04 Target: 3.0000E-04 converged? no Predicted step length 8.397E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.1 Ttot: 338.9 == eandg Spin: 0.00000000 Energy calculation finished, energy: -6.282071317E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 4.4330E-05 Target: 1.0000E-06 converged? no Max step 5.0378E-02 Target: 1.8000E-03 converged? no component 76 RMS step 9.5080E-03 Target: 1.2000E-03 converged? no Max grad 1.1944E-03 Target: 4.5000E-04 converged? no component 52 RMS grad 3.2414E-04 Target: 3.0000E-04 converged? no Predicted step length 4.741E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.4 Ttot: 348.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282071998E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 6.8151E-05 Target: 1.0000E-06 converged? no Max step 2.2541E-02 Target: 1.8000E-03 converged? no component 73 RMS step 5.3686E-03 Target: 1.2000E-03 converged? no Max grad 1.0867E-03 Target: 4.5000E-04 converged? no component 40 RMS grad 3.0601E-04 Target: 3.0000E-04 converged? no Predicted step length 1.610E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 10.2 Ttot: 358.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282072336E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 3.3749E-05 Target: 1.0000E-06 converged? no Max step 6.0497E-02 Target: 1.8000E-03 converged? no component 77 RMS step 1.8227E-02 Target: 1.2000E-03 converged? no Max grad 4.9804E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 1.3144E-03 Target: 3.0000E-04 converged? no Predicted step length 4.135E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 10.7 Ttot: 369.2 == eandg Spin: 0.00000000 Energy calculation finished, energy: -6.282074292E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 1.9568E-04 Target: 1.0000E-06 converged? no Max step 1.3371E-02 Target: 1.8000E-03 converged? no component 74 RMS step 4.6822E-03 Target: 1.2000E-03 converged? no Max grad 6.7439E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 2.3150E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.730E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 10.8 Ttot: 380.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282074661E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 3.6906E-05 Target: 1.0000E-06 converged? no Max step 2.1737E-02 Target: 1.8000E-03 converged? no component 76 RMS step 4.2237E-03 Target: 1.2000E-03 converged? no Max grad 5.4895E-04 Target: 4.5000E-04 converged? no component 77 RMS grad 1.6477E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.872E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.2 Ttot: 389.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282075350E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 6.8886E-05 Target: 1.0000E-06 converged? no Max step 4.4001E-02 Target: 1.8000E-03 converged? no component 74 RMS step 7.7812E-03 Target: 1.2000E-03 converged? no Max grad 5.7612E-04 Target: 4.5000E-04 converged? no component 56 RMS grad 1.8612E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.228E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.3 Ttot: 398.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282075297E+02 Rejecting step, energy 5.312E-06 higher Trust radius 6.142E-02 dl-find/turbomole/=============================== Tstep: 11.1 Ttot: 409.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282075654E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 3.0368E-05 Target: 1.0000E-06 converged? no Max step 3.8599E-02 Target: 1.8000E-03 converged? no component 74 RMS step 6.9543E-03 Target: 1.2000E-03 converged? no Max grad 2.6542E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 5.3928E-04 Target: 3.0000E-04 converged? no Predicted step length 3.860E-02 Trust radius 1.228E-01 dl-find/turbomole/=============================== Tstep: 11.0 Ttot: 420.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282076292E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 6.3837E-05 Target: 1.0000E-06 converged? no Max step 2.1552E-02 Target: 1.8000E-03 converged? no component 74 RMS step 4.3701E-03 Target: 1.2000E-03 converged? no Max grad 9.7900E-04 Target: 4.5000E-04 converged? no component 58 RMS grad 2.2715E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.777E-02 Trust radius 2.457E-01 dl-find/turbomole/=============================== Tstep: 9.8 Ttot: 430.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282076736E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 4.4335E-05 Target: 1.0000E-06 converged? no Max step 3.2505E-02 Target: 1.8000E-03 converged? no component 73 RMS step 6.5409E-03 Target: 1.2000E-03 converged? no Max grad 4.3640E-04 Target: 4.5000E-04 converged? yes component 49 RMS grad 1.6073E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.843E-02 Trust radius 4.913E-01 dl-find/turbomole/=============================== Tstep: 9.4 Ttot: 439.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282077218E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 4.8233E-05 Target: 1.0000E-06 converged? no Max step 3.3839E-02 Target: 1.8000E-03 converged? no component 73 RMS step 6.6155E-03 Target: 1.2000E-03 converged? no Max grad 5.7016E-04 Target: 4.5000E-04 converged? no component 49 RMS grad 1.8136E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.277E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.3 Ttot: 449.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282078209E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 9.9082E-05 Target: 1.0000E-06 converged? no Max step 8.3614E-02 Target: 1.8000E-03 converged? no component 74 RMS step 1.4459E-02 Target: 1.2000E-03 converged? no Max grad 7.8541E-04 Target: 4.5000E-04 converged? no component 70 RMS grad 2.3046E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.420E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 10.0 Ttot: 459.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282077007E+02 Rejecting step, energy 1.202E-04 higher Trust radius 1.210E-01 dl-find/turbomole/=============================== Tstep: 10.3 Ttot: 469.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282078561E+02 Testing convergence in cycle 36 Energy 3.5210E-05 Target: 1.0000E-06 converged? no Max step 7.9453E-02 Target: 1.8000E-03 converged? no component 74 RMS step 1.3703E-02 Target: 1.2000E-03 converged? no Max grad 4.6379E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 7.3477E-04 Target: 3.0000E-04 converged? no Predicted step length 2.100E-02 Trust radius 1.210E-01 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 479.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282079127E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 5.6637E-05 Target: 1.0000E-06 converged? no Max step 1.0599E-02 Target: 1.8000E-03 converged? no component 65 RMS step 2.3776E-03 Target: 1.2000E-03 converged? no Max grad 4.9117E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 1.3811E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.873E-03 Trust radius 2.420E-01 dl-find/turbomole/=============================== Tstep: 10.4 Ttot: 489.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282079299E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 1.7168E-05 Target: 1.0000E-06 converged? no Max step 2.4600E-03 Target: 1.8000E-03 converged? no component 74 RMS step 8.9140E-04 Target: 1.2000E-03 converged? yes Max grad 3.1647E-04 Target: 4.5000E-04 converged? yes component 40 RMS grad 1.0851E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.459E-02 Trust radius 4.841E-01 dl-find/turbomole/=============================== Tstep: 9.1 Ttot: 498.5 == eandg Spin: 0.00000000 Energy calculation finished, energy: -6.282079531E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 2.3230E-05 Target: 1.0000E-06 converged? no Max step 1.3243E-02 Target: 1.8000E-03 converged? no component 74 RMS step 2.7841E-03 Target: 1.2000E-03 converged? no Max grad 5.4052E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 1.2276E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.684E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.8 Ttot: 508.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282079774E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 2.4259E-05 Target: 1.0000E-06 converged? no Max step 2.2283E-02 Target: 1.8000E-03 converged? no component 74 RMS step 4.1718E-03 Target: 1.2000E-03 converged? no Max grad 6.3351E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 1.2576E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.766E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.2 Ttot: 517.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282080113E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 3.3915E-05 Target: 1.0000E-06 converged? no Max step 3.4154E-02 Target: 1.8000E-03 converged? no component 74 RMS step 6.5286E-03 Target: 1.2000E-03 converged? no Max grad 5.0154E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 1.1316E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.377E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 9.7 Ttot: 527.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282079974E+02 Rejecting step, energy 1.391E-05 higher Trust radius 3.689E-02 dl-find/turbomole/=============================== Tstep: 9.9 Ttot: 537.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282080161E+02 Testing convergence in cycle 43 Energy 4.7927E-06 Target: 1.0000E-06 converged? no Max step 2.1632E-02 Target: 1.8000E-03 converged? no component 74 RMS step 4.1766E-03 Target: 1.2000E-03 converged? no Max grad 1.7008E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 2.6994E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.053E-03 Trust radius 3.689E-02 dl-find/turbomole/=============================== Tstep: 9.2 Ttot: 546.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282080217E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 5.6473E-06 Target: 1.0000E-06 converged? no Max step 4.3052E-03 Target: 1.8000E-03 converged? no component 67 RMS step 9.1178E-04 Target: 1.2000E-03 converged? yes Max grad 1.8089E-04 Target: 4.5000E-04 converged? yes component 26 RMS grad 5.6342E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.098E-03 Trust radius 7.377E-02 dl-find/turbomole/=============================== Tstep: 9.6 Ttot: 555.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282080226E+02 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 8.0800E-07 Target: 1.0000E-06 converged? yes Max step 1.2162E-03 Target: 1.8000E-03 converged? yes component 73 RMS step 3.5073E-04 Target: 1.2000E-03 converged? yes Max grad 1.5016E-04 Target: 4.5000E-04 converged? yes component 26 RMS grad 4.4683E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -628.208022551700 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 ................................ 26 Number of input geometries ..................... 1 Variables to be optimised ...................... 78 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 45 Number of steps ................................ 45 Number of accepted steps / line searches ....... 42 Timing report ============= Module CPU time Wall clock time Total ................................. 1.080 (100.00%) 563.072 (100.00%) seconds Energy and Gradient ................... 1.060 ( 98.14%) 563.025 ( 99.99%) seconds Step direction ........................ 0.008 ( 0.71%) 0.034 ( 0.01%) 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: 7.3 Ttot: 563.1 == dl-find/========================================= Tstep: 0.0 Ttot: 563.1 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 563.1 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 563.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 563.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 563.1 == 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 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 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 ................................ 26 Number of input geometries ..................... 1 Variables to be optimised ...................... 78 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: 563.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -6.282080226E+02 dl-find/turbomole/=============================== Tstep: 18.4 Ttot: 581.6 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00010 0.00037 0.00044 0.00110 0.00124 0.00220 0.00252 0.00267 0.00487 0.00583 0.00617 0.00676 0.00752 0.00939 0.01005 0.01076 0.01114 0.01157 0.01297 0.01356 0.01450 0.01604 0.01978 0.02062 0.02274 0.02309 0.02438 0.02695 0.02711 0.02853 0.03000 0.03244 0.03251 0.03442 0.03874 0.03896 0.04005 0.04082 0.04106 0.04784 0.04994 0.05089 0.05374 0.05654 0.05880 0.06098 0.06343 0.06482 0.06764 0.06883 0.07478 0.07718 0.07959 0.08281 0.08434 0.08692 0.09121 0.09248 0.09738 0.10389 0.10552 0.10958 0.11352 0.37180 0.38010 0.39432 0.39815 0.39834 0.40085 0.40265 0.40507 Testing convergence in cycle 1 Max grad 1.5086E-04 Target: 4.5000E-04 converged? yes component 26 RMS grad 4.4882E-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 0.0000162872 20.746 29.848 0.0000472621 0.0007403671 -0.0016572063 2 0.0000941728 49.885 71.773 0.0001136456 0.0007403671 -0.0016572063 3 0.0003734709 99.342 142.931 0.0002263176 0.0007403671 -0.0016572063 4 0.0004416813 108.034 155.436 0.0002461186 0.0007250836 -0.0015852975 5 0.0010945498 170.068 244.690 0.0003874429 0.0006146942 -0.0011695586 6 0.0012356049 180.694 259.979 0.0004116516 0.0005971167 -0.0011152545 7 0.0021994568 241.080 346.861 0.0005492217 0.0005043717 -0.0008633622 8 0.0025214655 258.125 371.385 0.0005880530 0.0004803304 -0.0008056818 9 0.0026722082 265.729 382.325 0.0006053759 0.0004698999 -0.0007814573 10 0.0048687306 358.684 516.066 0.0008171426 0.0003563822 -0.0005437920 11 0.0058313741 392.545 564.785 0.0008942839 0.0003210683 -0.0004779208 12 0.0061678665 403.712 580.852 0.0009197238 0.0003100804 -0.0004580809 13 0.0067638214 422.766 608.266 0.0009631325 0.0002920579 -0.0004261742 14 0.0075186483 445.732 641.309 0.0010154530 0.0002715153 -0.0003907261 15 0.0093896320 498.114 716.675 0.0011347867 0.0002292113 -0.0003206175 16 0.0100487970 515.301 741.404 0.0011739429 0.0002166273 -0.0003004718 17 0.0107638924 533.321 767.330 0.0012149954 0.0002040813 -0.0002806961 18 0.0111401731 542.563 780.627 0.0012360497 0.0001978959 -0.0002710578 19 0.0115704655 552.942 795.560 0.0012596949 0.0001911452 -0.0002606212 20 0.0129682858 585.390 842.246 0.0013336174 0.0001713255 -0.0002304702 21 0.0135623171 598.648 861.320 0.0013638195 0.0001637646 -0.0002191574 22 0.0144953355 618.897 890.455 0.0014099512 0.0001527862 -0.0002029148 23 0.0160384447 651.007 936.653 0.0014831022 0.0001367182 -0.0001795284 24 0.0197825612 723.012 1040.253 0.0016471426 0.0001060728 -0.0001361812 25 0.0206246809 738.241 1062.163 0.0016818357 0.0001004510 -0.0001284072 26 0.0227386111 775.151 1115.269 0.0017659236 0.0000879357 -0.0001113001 27 0.0230925154 781.160 1123.915 0.0017796130 0.0000860391 -0.0001087319 28 0.0243818309 802.671 1154.864 0.0018286185 0.0000795540 -0.0000999982 29 0.0269511271 843.903 1214.189 0.0019225534 0.0000683666 -0.0000851101 30 0.0271108872 846.401 1217.782 0.0019282432 0.0000677382 -0.0000842806 31 0.0285283843 868.246 1249.212 0.0019780103 0.0000624658 -0.0000773498 32 0.0300021856 890.391 1281.074 0.0020284598 0.0000575129 -0.0000708867 33 0.0324367769 925.813 1332.038 0.0021091565 0.0000503465 -0.0000616183 34 0.0325148393 926.926 1333.640 0.0021116929 0.0000501354 -0.0000613469 35 0.0344196407 953.690 1372.148 0.0021726668 0.0000453044 -0.0000551582 36 0.0387447106 1011.837 1455.807 0.0023051339 0.0000362771 -0.0000437236 37 0.0389632186 1014.686 1459.907 0.0023116249 0.0000358817 -0.0000432267 38 0.0400486598 1028.723 1480.102 0.0023436025 0.0000339926 -0.0000408577 39 0.0408218907 1038.606 1494.322 0.0023661186 0.0000327194 -0.0000392656 40 0.0410635599 1041.676 1498.739 0.0023731121 0.0000323333 -0.0000387834 41 0.0478364654 1124.304 1617.623 0.0025613533 0.0000234278 -0.0000277628 42 0.0499408525 1148.768 1652.821 0.0026170856 0.0000212768 -0.0000251309 43 0.0508933455 1159.671 1668.508 0.0026419248 0.0000203803 -0.0000240376 44 0.0537438519 1191.705 1714.597 0.0027149032 0.0000179508 -0.0000210864 45 0.0565423581 1222.338 1758.671 0.0027846904 0.0000158894 -0.0000185960 46 0.0588038397 1246.543 1793.497 0.0028398330 0.0000144235 -0.0000168331 47 0.0609772641 1269.370 1826.340 0.0028918377 0.0000131611 -0.0000153205 48 0.0634288080 1294.636 1862.692 0.0029493970 0.0000118882 -0.0000138009 49 0.0648249863 1308.807 1883.081 0.0029816809 0.0000112271 -0.0000130141 50 0.0676409907 1336.932 1923.547 0.0030457548 0.0000100189 -0.0000115802 51 0.0688337044 1348.667 1940.431 0.0030724903 0.0000095528 -0.0000110286 52 0.0747750559 1405.668 2022.442 0.0032023465 0.0000075723 -0.0000086949 53 0.0771842319 1428.133 2054.764 0.0032535257 0.0000069067 -0.0000079145 54 0.0795943142 1450.258 2086.598 0.0033039311 0.0000063069 -0.0000072132 55 0.0828122639 1479.284 2128.360 0.0033700573 0.0000055964 -0.0000063849 56 0.0843384056 1492.853 2147.882 0.0034009688 0.0000052917 -0.0000060305 57 0.0869229530 1515.554 2180.545 0.0034526868 0.0000048176 -0.0000054801 58 0.0912104117 1552.482 2233.675 0.0035368135 0.0000041335 -0.0000046885 59 0.0924769978 1563.224 2249.130 0.0035612857 0.0000039530 -0.0000044801 60 0.0973832743 1604.155 2308.022 0.0036545351 0.0000033332 -0.0000037663 61 0.1038890664 1656.873 2383.870 0.0037746342 0.0000026733 -0.0000030097 62 0.1055200117 1669.828 2402.510 0.0038041477 0.0000025319 -0.0000028480 63 0.1095765544 1701.622 2448.254 0.0038765802 0.0000022151 -0.0000024865 64 0.1135176995 1731.953 2491.894 0.0039456789 0.0000019493 -0.0000021839 65 0.3718049761 3134.454 4509.780 0.0071408112 0.0000000042 -0.0000000045 66 0.3801021632 3169.235 4559.822 0.0072200487 0.0000000036 -0.0000000039 67 0.3943211227 3227.969 4644.327 0.0073538535 0.0000000028 -0.0000000030 68 0.3981505719 3243.605 4666.824 0.0073894757 0.0000000026 -0.0000000028 69 0.3983389344 3244.372 4667.928 0.0073912235 0.0000000026 -0.0000000027 70 0.4008538946 3254.598 4682.640 0.0074145194 0.0000000025 -0.0000000026 71 0.4026514328 3261.887 4693.127 0.0074311252 0.0000000024 -0.0000000025 72 0.4050711458 3271.673 4707.208 0.0074534202 0.0000000023 -0.0000000024 total 0.1900809130 0.0100868847 -0.0174040833 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 ......................... 0.190081 499.057 119.278 60022.8 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.010087 26.483 6.330 3185.2 H_total ..................... 0.013887 36.460 8.714 4385.2 S_trans*T ................... 0.020088 52.741 12.606 6343.3 S_rot*T ..................... 0.015455 40.577 9.698 4880.3 S_vib*T ..................... 0.017404 45.694 10.921 5495.8 S_total*T ................... 0.052947 139.013 33.225 16719.4 H(T) ........................ 0.203968 535.518 127.992 64408.0 S(T)*T ...................... 0.052947 139.013 33.225 16719.4 G(T) ........................ 0.151021 396.505 94.767 47688.6 Total free energy G (electronic energy+ZPE+RRHO): -628.057002 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 ................... 0.017045 44.750 10.696 5382.2 S_total*T ................... 0.049904 131.022 31.315 15758.3 S(T)*T ...................... 0.049904 131.022 31.315 15758.3 G(T) ........................ 0.154064 404.496 96.677 48649.7 Total free energy G (electronic energy+ZPE+RRHO): -628.053958 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 ................................ 26 Number of input geometries ..................... 1 Variables to be optimised ...................... 78 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 ................................. 0.131 (100.00%) 352.822 (100.00%) seconds Energy and Gradient ................... 0.008 ( 6.45%) 18.449 ( 5.23%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.87%) 0.044 ( 0.01%) 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] 334.147 36.5% rdgrad [ 46] 136.604 14.9% ridft [ 46] 442.907 48.4% define [ 2] 0.333 0.0% ChemShell 1.935 0.2% Total 915.926 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 915.900 0.302 0.0% turbomole [ 47] 915.597 915.247 99.9% set_matrix_element [ 86938] 0.340 0.340 0.0% get_number_of_bqs [ 49] 0.001 0.001 0.0% get_atom_entry [ 1222] 0.007 0.007 0.0% set_matrix_size [ 97] 0.002 0.002 0.0% get_number_of_atoms [ 49] 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 0.025 0.0% Total 915.926 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_S0/2_Li2/st_st161905.18230583.tgz' ... st_st161905.18230583/ st_st161905.18230583/qts_hessian_rs.txt st_st161905.18230583/qts_reactant.txt st_st161905.18230583/vibmode_0078_mov.xyz st_st161905.18230583/vibmode_0077_mov.xyz st_st161905.18230583/vibmode_0076_mov.xyz st_st161905.18230583/vibmode_0075_mov.xyz st_st161905.18230583/vibmode_0074_mov.xyz st_st161905.18230583/vibmode_0073_mov.xyz st_st161905.18230583/vibmode_0072_mov.xyz st_st161905.18230583/vibmode_0071_mov.xyz st_st161905.18230583/vibmode_0070_mov.xyz st_st161905.18230583/vibmode_0069_mov.xyz st_st161905.18230583/vibmode_0068_mov.xyz st_st161905.18230583/vibmode_0067_mov.xyz st_st161905.18230583/vibmode_0066_mov.xyz st_st161905.18230583/vibmode_0065_mov.xyz st_st161905.18230583/vibmode_0064_mov.xyz st_st161905.18230583/vibmode_0063_mov.xyz st_st161905.18230583/vibmode_0062_mov.xyz st_st161905.18230583/vibmode_0061_mov.xyz st_st161905.18230583/vibmode_0060_mov.xyz st_st161905.18230583/vibmode_0059_mov.xyz st_st161905.18230583/vibmode_0058_mov.xyz st_st161905.18230583/vibmode_0057_mov.xyz st_st161905.18230583/vibmode_0056_mov.xyz st_st161905.18230583/vibmode_0055_mov.xyz st_st161905.18230583/vibmode_0054_mov.xyz st_st161905.18230583/vibmode_0053_mov.xyz st_st161905.18230583/vibmode_0052_mov.xyz st_st161905.18230583/vibmode_0051_mov.xyz st_st161905.18230583/vibmode_0050_mov.xyz st_st161905.18230583/vibmode_0049_mov.xyz st_st161905.18230583/vibmode_0048_mov.xyz st_st161905.18230583/vibmode_0047_mov.xyz st_st161905.18230583/vibmode_0046_mov.xyz st_st161905.18230583/vibmode_0045_mov.xyz st_st161905.18230583/vibmode_0044_mov.xyz st_st161905.18230583/vibmode_0043_mov.xyz st_st161905.18230583/vibmode_0042_mov.xyz st_st161905.18230583/vibmode_0041_mov.xyz st_st161905.18230583/vibmode_0040_mov.xyz st_st161905.18230583/vibmode_0039_mov.xyz st_st161905.18230583/vibmode_0038_mov.xyz st_st161905.18230583/vibmode_0037_mov.xyz st_st161905.18230583/vibmode_0036_mov.xyz st_st161905.18230583/vibmode_0035_mov.xyz st_st161905.18230583/vibmode_0034_mov.xyz st_st161905.18230583/vibmode_0033_mov.xyz st_st161905.18230583/vibmode_0032_mov.xyz st_st161905.18230583/vibmode_0031_mov.xyz st_st161905.18230583/vibmode_0030_mov.xyz st_st161905.18230583/vibmode_0029_mov.xyz st_st161905.18230583/vibmode_0028_mov.xyz st_st161905.18230583/vibmode_0027_mov.xyz st_st161905.18230583/vibmode_0026_mov.xyz st_st161905.18230583/vibmode_0025_mov.xyz st_st161905.18230583/vibmode_0024_mov.xyz st_st161905.18230583/vibmode_0023_mov.xyz st_st161905.18230583/vibmode_0022_mov.xyz st_st161905.18230583/vibmode_0021_mov.xyz st_st161905.18230583/vibmode_0020_mov.xyz st_st161905.18230583/vibmode_0019_mov.xyz st_st161905.18230583/vibmode_0018_mov.xyz st_st161905.18230583/vibmode_0017_mov.xyz st_st161905.18230583/vibmode_0016_mov.xyz st_st161905.18230583/vibmode_0015_mov.xyz st_st161905.18230583/vibmode_0014_mov.xyz st_st161905.18230583/vibmode_0013_mov.xyz st_st161905.18230583/vibmode_0012_mov.xyz st_st161905.18230583/vibmode_0011_mov.xyz st_st161905.18230583/vibmode_0010_mov.xyz st_st161905.18230583/vibmode_0009_mov.xyz st_st161905.18230583/vibmode_0008_mov.xyz st_st161905.18230583/vibmode_0007_mov.xyz st_st161905.18230583/vibmode_0006_mov.xyz st_st161905.18230583/vibmode_0005_mov.xyz st_st161905.18230583/vibmode_0004_mov.xyz st_st161905.18230583/vibmode_0003_mov.xyz st_st161905.18230583/vibmode_0002_mov.xyz st_st161905.18230583/vibmode_0001_mov.xyz st_st161905.18230583/vibspectrum st_st161905.18230583/vib_normal_modes st_st161905.18230583/hessian st_st161905.18230583/dipgrad st_st161905.18230583/amat.tmp st_st161905.18230583/a3mat.tmp st_st161905.18230583/a2mat.tmp st_st161905.18230583/aoforce.log st_st161905.18230583/control st_st161905.18230583/control.dbg st_st161905.18230583/dl-find.result st_st161905.18230583/gradient st_st161905.18230583/energy st_st161905.18230583/dl-find.gradient st_st161905.18230583/dl-find.energy st_st161905.18230583/dl-find.coo st_st161905.18230583/geom_opt.c st_st161905.18230583/rdgrad.log st_st161905.18230583/out.ccf st_st161905.18230583/cosmo_transfer.tmp st_st161905.18230583/statistics st_st161905.18230583/ridft.log st_st161905.18230583/auxbasis st_st161905.18230583/beta st_st161905.18230583/alpha st_st161905.18230583/basis st_st161905.18230583/define.log st_st161905.18230583/script st_st161905.18230583/point_charges st_st161905.18230583/coord.save st_st161905.18230583/coord st_st161905.18230583/path_force.xyz st_st161905.18230583/path_active.xyz st_st161905.18230583/path.xyz st_st161905.18230583/geom_ini.c st_st161905.18230583/chemsh.err st_st161905.18230583/opt.out st_st161905.18230583/opt.err st_st161905.18230583/opt.chm st_st161905.18230583/geom_opt.xyz st_st161905.18230583/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18230583 is done by SYSTEM automatically END_TIME = 2025-07-25 23:03:15 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18230583 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 05:35:22 CPU Efficiency: 89.86% of 06:13:12 core-walltime Job Wall-clock time: 00:15:33 Memory Utilized: 1.35 GB Memory Efficiency: 2.61% of 51.56 GB