### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-08-05 20:00:59 HOSTNAME = n0601 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18306353 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/3_A_Li3/at_nitrogen Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18306353 Basename of runDIR = st_st161905.18306353 Dirname of runDIR = /tmp Tar archive name = st_st161905.18306353 ### 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_st161905.18306353 (/tmp/st_st161905.18306353=/tmp/st_st161905.18306353) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/3_A_Li3/at_nitrogen/chemshell_job.sh' -> '/tmp/st_st161905.18306353/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/3_A_Li3/at_nitrogen/geom_opt.xyz' -> '/tmp/st_st161905.18306353/geom_opt.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/3_A_Li3/at_nitrogen/opt.chm' -> '/tmp/st_st161905.18306353/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/3_A_Li3/at_nitrogen/opt.err' -> '/tmp/st_st161905.18306353/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/3_A_Li3/at_nitrogen/opt.out' -> '/tmp/st_st161905.18306353/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 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 31.9720700000 31.9720700000 31.9720700000 1.0078250000 7.0160030000 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 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 ................................ 28 Number of input geometries ..................... 1 Variables to be optimised ...................... 84 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: 0.81215003 Energy calculation finished, energy: -1.861192838E+03 Testing convergence in cycle 1 Max grad 2.0565E-02 Target: 4.5000E-04 converged? no component 5 RMS grad 4.7165E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 36.2 Ttot: 36.2 == eandg Spin: 0.81225474 Energy calculation finished, energy: -1.861193698E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 8.5952E-04 Target: 1.0000E-06 converged? no Max step 9.5149E-03 Target: 1.8000E-03 converged? no component 5 RMS step 2.1822E-03 Target: 1.2000E-03 converged? no Max grad 1.9778E-02 Target: 4.5000E-04 converged? no component 5 RMS grad 4.5663E-03 Target: 3.0000E-04 converged? no Predicted step length 8.439E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 14.5 Ttot: 50.7 == eandg Spin: 0.81395422 Energy calculation finished, energy: -1.861200385E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 6.6872E-03 Target: 1.0000E-06 converged? no Max step 1.0242E-01 Target: 1.8000E-03 converged? no component 83 RMS step 2.1822E-02 Target: 1.2000E-03 converged? no Max grad 1.5195E-02 Target: 4.5000E-04 converged? no component 83 RMS grad 4.0410E-03 Target: 3.0000E-04 converged? no Predicted step length 8.063E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 71.7 == eandg Spin: 0.81674770 Energy calculation finished, energy: -1.861209400E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 9.0144E-03 Target: 1.0000E-06 converged? no Max step 2.1730E-01 Target: 1.8000E-03 converged? no component 83 RMS step 4.3644E-02 Target: 1.2000E-03 converged? no Max grad 1.2785E-02 Target: 4.5000E-04 converged? no component 73 RMS grad 2.3669E-03 Target: 3.0000E-04 converged? no Predicted step length 3.857E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.0 Ttot: 93.7 == eandg Spin: 0.81818495 Energy calculation finished, energy: -1.861212808E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 3.4088E-03 Target: 1.0000E-06 converged? no Max step 2.2815E-01 Target: 1.8000E-03 converged? no component 83 RMS step 4.2081E-02 Target: 1.2000E-03 converged? no Max grad 8.1288E-03 Target: 4.5000E-04 converged? no component 73 RMS grad 1.8622E-03 Target: 3.0000E-04 converged? no Predicted step length 2.109E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 115.0 == eandg Spin: 0.81838788 Energy calculation finished, energy: -1.861214046E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 1.2380E-03 Target: 1.0000E-06 converged? no Max step 1.3212E-01 Target: 1.8000E-03 converged? no component 83 RMS step 2.3015E-02 Target: 1.2000E-03 converged? no Max grad 7.7416E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 1.9497E-03 Target: 3.0000E-04 converged? no Predicted step length 1.658E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.2 Ttot: 134.2 == eandg Spin: 0.81822442 Energy calculation finished, energy: -1.861215198E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 1.1517E-03 Target: 1.0000E-06 converged? no Max step 1.0563E-01 Target: 1.8000E-03 converged? no component 83 RMS step 1.8088E-02 Target: 1.2000E-03 converged? no Max grad 5.3868E-03 Target: 4.5000E-04 converged? no component 5 RMS grad 1.3625E-03 Target: 3.0000E-04 converged? no Predicted step length 3.344E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.0 Ttot: 153.2 == eandg Spin: 0.81743246 Energy calculation finished, energy: -1.861216718E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 1.5199E-03 Target: 1.0000E-06 converged? no Max step 2.0419E-01 Target: 1.8000E-03 converged? no component 83 RMS step 3.6486E-02 Target: 1.2000E-03 converged? no Max grad 3.0851E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 7.7886E-04 Target: 3.0000E-04 converged? no Predicted step length 2.265E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.1 Ttot: 173.3 == eandg Spin: 0.81714881 Energy calculation finished, energy: -1.861217010E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 2.9215E-04 Target: 1.0000E-06 converged? no Max step 1.2276E-01 Target: 1.8000E-03 converged? no component 83 RMS step 2.4713E-02 Target: 1.2000E-03 converged? no Max grad 1.0823E-02 Target: 4.5000E-04 converged? no component 20 RMS grad 1.9903E-03 Target: 3.0000E-04 converged? no Predicted step length 5.131E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.9 Ttot: 191.2 == eandg Spin: 0.81726459 Energy calculation finished, energy: -1.861217479E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 4.6901E-04 Target: 1.0000E-06 converged? no Max step 2.4184E-02 Target: 1.8000E-03 converged? no component 20 RMS step 5.5984E-03 Target: 1.2000E-03 converged? no Max grad 2.8616E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 7.7864E-04 Target: 3.0000E-04 converged? no Predicted step length 6.837E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.3 Ttot: 207.5 == eandg Spin: 0.81763957 Energy calculation finished, energy: -1.861217742E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 2.6259E-04 Target: 1.0000E-06 converged? no Max step 3.2879E-02 Target: 1.8000E-03 converged? no component 4 RMS step 7.4601E-03 Target: 1.2000E-03 converged? no Max grad 2.0759E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 5.1304E-04 Target: 3.0000E-04 converged? no Predicted step length 1.045E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 224.2 == eandg Spin: 0.81832045 Energy calculation finished, energy: -1.861217982E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 2.4011E-04 Target: 1.0000E-06 converged? no Max step 5.2605E-02 Target: 1.8000E-03 converged? no component 4 RMS step 1.1399E-02 Target: 1.2000E-03 converged? no Max grad 2.5574E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 5.2710E-04 Target: 3.0000E-04 converged? no Predicted step length 1.114E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 244.9 == eandg Spin: 0.81884015 Energy calculation finished, energy: -1.861218149E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 1.6675E-04 Target: 1.0000E-06 converged? no Max step 5.0153E-02 Target: 1.8000E-03 converged? no component 4 RMS step 1.2152E-02 Target: 1.2000E-03 converged? no Max grad 2.6333E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 4.5364E-04 Target: 3.0000E-04 converged? no Predicted step length 1.175E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.5 Ttot: 265.5 == eandg Spin: 0.81928655 Energy calculation finished, energy: -1.861218068E+03 Rejecting step, energy 8.054E-05 higher Trust radius 5.876E-02 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 286.2 == eandg Spin: 0.81904345 Energy calculation finished, energy: -1.861218180E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 3.1805E-05 Target: 1.0000E-06 converged? no Max step 2.2454E-02 Target: 1.8000E-03 converged? no component 4 RMS step 6.4114E-03 Target: 1.2000E-03 converged? no Max grad 3.3505E-03 Target: 4.5000E-04 converged? no component 53 RMS grad 5.1865E-04 Target: 3.0000E-04 converged? no Predicted step length 1.647E-02 Trust radius 1.175E-01 dl-find/turbomole/=============================== Tstep: 18.3 Ttot: 304.4 == eandg Spin: 0.81904065 Energy calculation finished, energy: -1.861218218E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 3.7389E-05 Target: 1.0000E-06 converged? no Max step 5.7151E-03 Target: 1.8000E-03 converged? no component 2 RMS step 1.7970E-03 Target: 1.2000E-03 converged? no Max grad 7.2183E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 2.5375E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.369E-02 Trust radius 2.350E-01 dl-find/turbomole/=============================== Tstep: 15.7 Ttot: 320.2 == eandg Spin: 0.81904558 Energy calculation finished, energy: -1.861218243E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 2.5485E-05 Target: 1.0000E-06 converged? no Max step 8.8841E-03 Target: 1.8000E-03 converged? no component 67 RMS step 2.5844E-03 Target: 1.2000E-03 converged? no Max grad 8.6933E-04 Target: 4.5000E-04 converged? no component 53 RMS grad 2.4987E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.167E-02 Trust radius 4.701E-01 dl-find/turbomole/=============================== Tstep: 14.0 Ttot: 334.2 == eandg Spin: 0.81909375 Energy calculation finished, energy: -1.861218278E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 3.4877E-05 Target: 1.0000E-06 converged? no Max step 2.2570E-02 Target: 1.8000E-03 converged? no component 67 RMS step 5.6372E-03 Target: 1.2000E-03 converged? no Max grad 1.8781E-03 Target: 4.5000E-04 converged? no component 53 RMS grad 3.1590E-04 Target: 3.0000E-04 converged? no Predicted step length 7.037E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.2 Ttot: 349.4 == eandg Spin: 0.81914440 Energy calculation finished, energy: -1.861218327E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 4.9289E-05 Target: 1.0000E-06 converged? no Max step 3.5712E-02 Target: 1.8000E-03 converged? no component 67 RMS step 7.6776E-03 Target: 1.2000E-03 converged? no Max grad 1.5773E-03 Target: 4.5000E-04 converged? no component 53 RMS grad 2.7715E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.115E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.4 Ttot: 363.8 == eandg Spin: 0.81915100 Energy calculation finished, energy: -1.861218257E+03 Rejecting step, energy 7.031E-05 higher Trust radius 5.575E-02 dl-find/turbomole/=============================== Tstep: 15.6 Ttot: 379.4 == eandg Spin: 0.81915218 Energy calculation finished, energy: -1.861218329E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 1.2060E-06 Target: 1.0000E-06 converged? no Max step 3.2307E-02 Target: 1.8000E-03 converged? no component 67 RMS step 6.0827E-03 Target: 1.2000E-03 converged? no Max grad 3.0670E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 5.2520E-04 Target: 3.0000E-04 converged? no Predicted step length 3.830E-02 Trust radius 1.115E-01 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 392.9 == eandg Spin: 0.81916508 Energy calculation finished, energy: -1.861218355E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 2.6065E-05 Target: 1.0000E-06 converged? no Max step 2.0626E-02 Target: 1.8000E-03 converged? no component 67 RMS step 4.1784E-03 Target: 1.2000E-03 converged? no Max grad 7.3669E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 1.5405E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.422E-02 Trust radius 2.230E-01 dl-find/turbomole/=============================== Tstep: 15.9 Ttot: 408.8 == eandg Spin: 0.81914722 Energy calculation finished, energy: -1.861218367E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 1.2235E-05 Target: 1.0000E-06 converged? no Max step 7.9398E-03 Target: 1.8000E-03 converged? no component 67 RMS step 1.5517E-03 Target: 1.2000E-03 converged? no Max grad 3.2652E-04 Target: 4.5000E-04 converged? yes component 53 RMS grad 1.0511E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.258E-02 Trust radius 4.460E-01 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 422.6 == eandg Spin: 0.81910468 Energy calculation finished, energy: -1.861218384E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 1.7250E-05 Target: 1.0000E-06 converged? no Max step 1.2895E-02 Target: 1.8000E-03 converged? no component 67 RMS step 2.4636E-03 Target: 1.2000E-03 converged? no Max grad 6.8818E-04 Target: 4.5000E-04 converged? no component 53 RMS grad 1.1518E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.906E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 435.8 == eandg Spin: 0.81904356 Energy calculation finished, energy: -1.861218393E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 8.3300E-06 Target: 1.0000E-06 converged? no Max step 1.7487E-02 Target: 1.8000E-03 converged? no component 67 RMS step 3.1712E-03 Target: 1.2000E-03 converged? no Max grad 4.9791E-04 Target: 4.5000E-04 converged? no component 53 RMS grad 8.8132E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.483E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.0 Ttot: 449.7 == eandg Spin: 0.81900172 Energy calculation finished, energy: -1.861218409E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 1.6258E-05 Target: 1.0000E-06 converged? no Max step 2.2208E-02 Target: 1.8000E-03 converged? no component 67 RMS step 4.8919E-03 Target: 1.2000E-03 converged? no Max grad 6.1246E-04 Target: 4.5000E-04 converged? no component 59 RMS grad 1.1136E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.497E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.1 Ttot: 463.8 == eandg Spin: 0.81898657 Energy calculation finished, energy: -1.861218412E+03 Testing convergence in cycle 27 Energy 3.5590E-06 Target: 1.0000E-06 converged? no Max step 2.9939E-02 Target: 1.8000E-03 converged? no component 67 RMS step 7.0887E-03 Target: 1.2000E-03 converged? no Max grad 2.1117E-03 Target: 4.5000E-04 converged? no component 59 RMS grad 3.5768E-04 Target: 3.0000E-04 converged? no Predicted step length 2.234E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 478.8 == eandg Spin: 0.81898163 Energy calculation finished, energy: -1.861218419E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 7.0080E-06 Target: 1.0000E-06 converged? no Max step 1.1457E-02 Target: 1.8000E-03 converged? no component 67 RMS step 2.4370E-03 Target: 1.2000E-03 converged? no Max grad 3.5889E-04 Target: 4.5000E-04 converged? yes component 53 RMS grad 7.9679E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.419E-03 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.6 Ttot: 493.4 == eandg Spin: 0.81899699 Energy calculation finished, energy: -1.861218429E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 1.0069E-05 Target: 1.0000E-06 converged? no Max step 2.2789E-03 Target: 1.8000E-03 converged? no component 46 RMS step 7.0033E-04 Target: 1.2000E-03 converged? yes Max grad 2.3022E-04 Target: 4.5000E-04 converged? yes component 53 RMS grad 6.7308E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.575E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 10.3 Ttot: 503.7 == eandg Spin: 0.81907723 Energy calculation finished, energy: -1.861218436E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 6.9380E-06 Target: 1.0000E-06 converged? no Max step 7.6058E-03 Target: 1.8000E-03 converged? no component 48 RMS step 2.8097E-03 Target: 1.2000E-03 converged? no Max grad 1.9206E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 6.6524E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.559E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.6 Ttot: 518.3 == eandg Spin: 0.81913840 Energy calculation finished, energy: -1.861218429E+03 Rejecting step, energy 7.415E-06 higher Trust radius 2.279E-02 dl-find/turbomole/=============================== Tstep: 14.9 Ttot: 533.1 == eandg Spin: 0.81911318 Energy calculation finished, energy: -1.861218428E+03 Rejecting step, energy 8.292E-06 higher Trust radius 1.140E-02 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 546.6 == eandg Spin: 0.81910120 Energy calculation finished, energy: -1.861218426E+03 Rejecting step, energy 1.028E-05 higher Trust radius 5.699E-03 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 558.4 == eandg Spin: 0.81909543 Energy calculation finished, energy: -1.861218438E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.1510E-06 Target: 1.0000E-06 converged? no Max step 1.9489E-03 Target: 1.8000E-03 converged? no component 48 RMS step 6.2178E-04 Target: 1.2000E-03 converged? yes Max grad 2.0392E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 6.6510E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.429E-01 Trust radius 1.140E-02 dl-find/turbomole/=============================== Tstep: 10.9 Ttot: 569.3 == eandg Spin: 0.81909827 Energy calculation finished, energy: -1.861218428E+03 Rejecting step, energy 9.836E-06 higher Trust radius 5.699E-03 dl-find/turbomole/=============================== Tstep: 11.0 Ttot: 580.3 == eandg Spin: 0.81909727 Energy calculation finished, energy: -1.861218439E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 1.2940E-06 Target: 1.0000E-06 converged? no Max step 2.0409E-03 Target: 1.8000E-03 converged? no component 48 RMS step 6.2178E-04 Target: 1.2000E-03 converged? yes Max grad 2.0597E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 6.6298E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.373E-01 Trust radius 1.140E-02 dl-find/turbomole/=============================== Tstep: 9.3 Ttot: 589.6 == eandg Spin: 0.81910262 Energy calculation finished, energy: -1.861218429E+03 Rejecting step, energy 1.007E-05 higher Trust radius 5.699E-03 dl-find/turbomole/=============================== Tstep: 10.9 Ttot: 600.5 == eandg Spin: 0.81910135 Energy calculation finished, energy: -1.861218428E+03 Rejecting step, energy 1.132E-05 higher Trust radius 2.849E-03 dl-find/turbomole/=============================== Tstep: 9.2 Ttot: 609.8 == eandg Spin: 0.81910011 Energy calculation finished, energy: -1.861218427E+03 Rejecting step, energy 1.190E-05 higher Trust radius 1.425E-03 dl-find/turbomole/=============================== Tstep: 9.2 Ttot: 619.0 == eandg Spin: 0.81909916 Energy calculation finished, energy: -1.861218427E+03 Rejecting step, energy 1.219E-05 higher Trust radius 7.123E-04 dl-find/turbomole/=============================== Tstep: 9.1 Ttot: 628.1 == eandg Spin: 0.81909851 Energy calculation finished, energy: -1.861218426E+03 Rejecting step, energy 1.234E-05 higher Trust radius 3.562E-04 dl-find/turbomole/=============================== Tstep: 9.1 Ttot: 637.2 == eandg Spin: 0.81909812 Energy calculation finished, energy: -1.861218439E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 8.3000E-08 Target: 1.0000E-06 converged? yes Max step 1.3237E-04 Target: 1.8000E-03 converged? yes component 48 RMS step 3.8861E-05 Target: 1.2000E-03 converged? yes Max grad 2.0651E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 6.5903E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -1861.218438916000 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 ................................ 28 Number of input geometries ..................... 1 Variables to be optimised ...................... 84 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 42 Number of steps ................................ 42 Number of accepted steps / line searches ....... 31 Timing report ============= Module CPU time Wall clock time Total ................................. 1.032 (100.00%) 646.208 (100.00%) seconds Energy and Gradient ................... 1.013 ( 98.11%) 646.160 ( 99.99%) seconds Step direction ........................ 0.007 ( 0.70%) 0.036 ( 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: 9.1 Ttot: 646.2 == dl-find/========================================= Tstep: 0.0 Ttot: 646.2 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 646.2 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 646.2 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 646.2 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 646.2 == 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 31.9720700000 31.9720700000 31.9720700000 1.0078250000 7.0160030000 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 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 ................................ 28 Number of input geometries ..................... 1 Variables to be optimised ...................... 84 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: 646.2 == eandg Spin: 0.81916505 Energy calculation finished, energy: -1.861218439E+03 dl-find/turbomole/=============================== Tstep: 33.7 Ttot: 680.0 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00018 0.00026 0.00045 0.00092 0.00095 0.00099 0.00108 0.00160 0.00218 0.00233 0.00266 0.00319 0.00376 0.00440 0.00463 0.00497 0.00517 0.00524 0.00622 0.00644 0.00734 0.00769 0.00848 0.01030 0.01063 0.01134 0.01196 0.01256 0.01302 0.01404 0.01603 0.01623 0.01695 0.01882 0.01963 0.02343 0.02372 0.02472 0.02545 0.02655 0.02845 0.02956 0.03226 0.03254 0.03682 0.03691 0.04169 0.04429 0.05052 0.05204 0.05598 0.05750 0.05991 0.06261 0.06548 0.06644 0.06804 0.07098 0.07534 0.07739 0.07951 0.08397 0.08554 0.08778 0.09248 0.09540 0.09849 0.10104 0.10390 0.10745 0.39823 0.40040 0.40166 0.40536 0.40820 0.50935 Testing convergence in cycle 1 Max grad 2.0678E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 6.5857E-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 -0.0000228648 24.580i 2 0.0000297224 28.025 40.322 0.0000638457 0.0007403671 -0.0016572063 3 0.0001777732 68.539 98.612 0.0001561432 0.0007403671 -0.0016572063 4 0.0002618042 83.175 119.670 0.0001894865 0.0007403671 -0.0016572063 5 0.0004457839 108.534 156.156 0.0002472590 0.0007241388 -0.0015810030 6 0.0009186352 155.803 224.166 0.0003549454 0.0006388958 -0.0012486808 7 0.0009522953 158.632 228.236 0.0003613897 0.0006340411 -0.0012323740 8 0.0009908577 161.812 232.811 0.0003686342 0.0006286164 -0.0012144187 9 0.0010825926 169.136 243.349 0.0003853208 0.0006162533 -0.0011744980 10 0.0015977255 205.473 295.630 0.0004681026 0.0005576054 -0.0010015141 11 0.0021784315 239.925 345.199 0.0005465903 0.0005060342 -0.0008674510 12 0.0023258676 247.912 356.689 0.0005647841 0.0004946263 -0.0008396599 13 0.0026616801 265.205 381.571 0.0006041821 0.0004706129 -0.0007830985 14 0.0031890688 290.293 417.667 0.0006613356 0.0004374231 -0.0007088639 15 0.0037616627 315.278 453.615 0.0007182570 0.0004062512 -0.0006428576 16 0.0044042673 341.147 490.834 0.0007771893 0.0003758922 -0.0005816569 17 0.0046320680 349.858 503.368 0.0007970350 0.0003660947 -0.0005625048 18 0.0049738100 362.534 521.606 0.0008259135 0.0003522124 -0.0005358396 19 0.0051718998 369.683 531.891 0.0008421995 0.0003445763 -0.0005214004 20 0.0052442166 372.258 535.597 0.0008480672 0.0003418589 -0.0005163000 21 0.0062199090 405.412 583.297 0.0009235958 0.0003084358 -0.0004551372 22 0.0064379908 412.458 593.435 0.0009396479 0.0003016959 -0.0004431407 23 0.0073435286 440.511 633.797 0.0010035577 0.0002760750 -0.0003985121 24 0.0076917699 450.835 648.651 0.0010270772 0.0002671214 -0.0003832668 25 0.0084815699 473.415 681.139 0.0010785197 0.0002483955 -0.0003519446 26 0.0103037764 521.798 750.751 0.0011887435 0.0002120289 -0.0002931882 27 0.0106334697 530.080 762.667 0.0012076121 0.0002062899 -0.0002841554 28 0.0113426218 547.471 787.688 0.0012472304 0.0001946783 -0.0002660726 29 0.0119604293 562.183 808.856 0.0012807470 0.0001853055 -0.0002516619 30 0.0125638093 576.189 829.007 0.0013126551 0.0001767530 -0.0002386549 31 0.0130185385 586.523 843.876 0.0013361988 0.0001706674 -0.0002294814 32 0.0140441949 609.190 876.488 0.0013878367 0.0001579646 -0.0002105494 33 0.0160340757 650.918 936.526 0.0014829002 0.0001367604 -0.0001795893 34 0.0162327455 654.938 942.310 0.0014920588 0.0001348587 -0.0001768513 35 0.0169542860 669.336 963.025 0.0015248591 0.0001282411 -0.0001673734 36 0.0188192833 705.189 1014.610 0.0016065398 0.0001130149 -0.0001458569 37 0.0196306637 720.231 1036.252 0.0016408068 0.0001071299 -0.0001376491 38 0.0234304321 786.854 1132.108 0.0017925864 0.0000842765 -0.0001063507 39 0.0237241399 791.771 1139.182 0.0018037867 0.0000827816 -0.0001043355 40 0.0247153541 808.142 1162.736 0.0018410830 0.0000779779 -0.0000978871 41 0.0254454715 819.992 1179.785 0.0018680789 0.0000746628 -0.0000934611 42 0.0265479216 837.567 1205.072 0.0019081179 0.0000699854 -0.0000872502 43 0.0284475318 867.015 1247.441 0.0019752053 0.0000627525 -0.0000777254 44 0.0295648061 883.877 1271.702 0.0020136198 0.0000589304 -0.0000727317 45 0.0322602596 923.290 1328.409 0.0021034097 0.0000508278 -0.0000622377 46 0.0325392276 927.274 1334.140 0.0021124847 0.0000500697 -0.0000612624 47 0.0368219941 986.411 1419.225 0.0022472097 0.0000399928 -0.0000484092 48 0.0369109642 987.602 1420.939 0.0022499230 0.0000398110 -0.0000481793 49 0.0416936380 1049.637 1510.194 0.0023912493 0.0000313519 -0.0000375596 50 0.0442884820 1081.807 1556.478 0.0024645370 0.0000276670 -0.0000329848 51 0.0505199231 1155.409 1662.375 0.0026322146 0.0000207264 -0.0000244594 52 0.0520413711 1172.678 1687.221 0.0026715562 0.0000193581 -0.0000227938 53 0.0559789389 1216.233 1749.887 0.0027707815 0.0000162812 -0.0000190683 54 0.0575032407 1232.680 1773.552 0.0028082522 0.0000152463 -0.0000178217 55 0.0599104719 1258.217 1810.294 0.0028664299 0.0000137640 -0.0000160422 56 0.0626078355 1286.230 1850.598 0.0029302475 0.0000122979 -0.0000142894 57 0.0654779399 1315.382 1892.541 0.0029966599 0.0000109327 -0.0000126641 58 0.0664445262 1325.055 1906.458 0.0030186972 0.0000105129 -0.0000121658 59 0.0680395073 1340.864 1929.205 0.0030547138 0.0000098603 -0.0000113924 60 0.0709837806 1369.569 1970.504 0.0031201072 0.0000087743 -0.0000101092 61 0.0753442824 1411.008 2030.125 0.0032145124 0.0000074086 -0.0000085028 62 0.0773863732 1430.002 2057.453 0.0032577834 0.0000068539 -0.0000078528 63 0.0795129793 1449.517 2085.531 0.0033022425 0.0000063261 -0.0000072357 64 0.0839703836 1489.592 2143.191 0.0033935404 0.0000053634 -0.0000061139 65 0.0855440317 1503.485 2163.180 0.0034251911 0.0000050642 -0.0000057663 66 0.0877803277 1523.010 2191.272 0.0034696730 0.0000046711 -0.0000053104 67 0.0924803458 1563.252 2249.171 0.0035613502 0.0000039525 -0.0000044796 68 0.0954035530 1587.766 2284.441 0.0036171975 0.0000035690 -0.0000040376 69 0.0984920050 1613.261 2321.123 0.0036752801 0.0000032088 -0.0000036234 70 0.1010406719 1634.001 2350.963 0.0037225288 0.0000029422 -0.0000033176 71 0.1039019508 1656.976 2384.018 0.0037748683 0.0000026722 -0.0000030084 72 0.1074507618 1685.035 2424.390 0.0038387931 0.0000023752 -0.0000026690 73 0.3982290904 3243.925 4667.284 0.0073902043 0.0000000026 -0.0000000028 74 0.4004026147 3252.765 4680.004 0.0074103446 0.0000000025 -0.0000000026 75 0.4016587080 3257.863 4687.339 0.0074219589 0.0000000024 -0.0000000026 76 0.4053574866 3272.829 4708.871 0.0074560541 0.0000000023 -0.0000000024 77 0.4082019704 3284.292 4725.364 0.0074821688 0.0000000022 -0.0000000023 78 0.5093452545 3668.685 5278.419 0.0083578791 0.0000000004 -0.0000000004 total 0.1748737897 0.0143849117 -0.0247499367 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 ......................... 0.174874 459.131 109.735 55220.8 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.014385 37.768 9.027 4542.4 H_total ..................... 0.018185 47.745 11.411 5742.4 S_trans*T ................... 0.020657 54.234 12.962 6522.8 S_rot*T ..................... 0.016580 43.531 10.404 5235.6 S_vib*T ..................... 0.024750 64.981 15.531 7815.4 S_total*T ................... 0.061987 162.746 38.897 19573.8 H(T) ........................ 0.193059 506.876 121.146 60963.2 S(T)*T ...................... 0.061987 162.746 38.897 19573.8 G(T) ........................ 0.131072 344.130 82.249 41389.3 Total free energy G (electronic energy+ZPE+RRHO): -1861.087367 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 ................... 0.017613 46.243 11.052 5561.7 S_total*T ................... 0.058943 154.755 36.987 18612.7 S(T)*T ...................... 0.058943 154.755 36.987 18612.7 G(T) ........................ 0.134116 352.121 84.159 42350.4 Total free energy G (electronic energy+ZPE+RRHO): -1861.084323 Hartree Crossover temperature for tunnelling 7.02998 K Writing file qts_ts.txt Writing Hessian file qts_hessian_ts.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 ................................ 28 Number of input geometries ..................... 1 Variables to be optimised ...................... 84 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 ................................. 0.149 (100.00%) 643.221 (100.00%) seconds Energy and Gradient ................... 0.009 ( 6.32%) 33.711 ( 5.24%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.87%) 0.012 ( 0.00%) 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] 609.248 47.2% rdgrad [ 43] 179.439 13.9% ridft [ 43] 498.525 38.7% define [ 2] 0.481 0.0% ChemShell 1.765 0.1% Total 1289.458 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 1289.434 0.296 0.0% turbomole [ 44] 1289.138 1288.799 99.9% set_matrix_element [ 83035] 0.328 0.328 0.0% get_number_of_bqs [ 46] 0.001 0.001 0.0% get_atom_entry [ 1232] 0.008 0.008 0.0% set_matrix_size [ 91] 0.001 0.001 0.0% get_number_of_atoms [ 46] 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 0.023 0.0% Total 1289.458 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/SPS_A/nitrogen_nitrogen_hydrogen/3_A_Li3/at_nitrogen/st_st161905.18306353.tgz' ... st_st161905.18306353/ st_st161905.18306353/tsmode_mov.xyz st_st161905.18306353/qts_hessian_ts.txt st_st161905.18306353/qts_ts.txt st_st161905.18306353/vibmode_0084_mov.xyz st_st161905.18306353/vibmode_0083_mov.xyz st_st161905.18306353/vibmode_0082_mov.xyz st_st161905.18306353/vibmode_0081_mov.xyz st_st161905.18306353/vibmode_0080_mov.xyz st_st161905.18306353/vibmode_0079_mov.xyz st_st161905.18306353/vibmode_0078_mov.xyz st_st161905.18306353/vibmode_0077_mov.xyz st_st161905.18306353/vibmode_0076_mov.xyz st_st161905.18306353/vibmode_0075_mov.xyz st_st161905.18306353/vibmode_0074_mov.xyz st_st161905.18306353/vibmode_0073_mov.xyz st_st161905.18306353/vibmode_0072_mov.xyz st_st161905.18306353/vibmode_0071_mov.xyz st_st161905.18306353/vibmode_0070_mov.xyz st_st161905.18306353/vibmode_0069_mov.xyz st_st161905.18306353/vibmode_0068_mov.xyz st_st161905.18306353/vibmode_0067_mov.xyz st_st161905.18306353/vibmode_0066_mov.xyz st_st161905.18306353/vibmode_0065_mov.xyz st_st161905.18306353/vibmode_0064_mov.xyz st_st161905.18306353/vibmode_0063_mov.xyz st_st161905.18306353/vibmode_0062_mov.xyz st_st161905.18306353/vibmode_0061_mov.xyz st_st161905.18306353/vibmode_0060_mov.xyz st_st161905.18306353/vibmode_0059_mov.xyz st_st161905.18306353/vibmode_0058_mov.xyz st_st161905.18306353/vibmode_0057_mov.xyz st_st161905.18306353/vibmode_0056_mov.xyz st_st161905.18306353/vibmode_0055_mov.xyz st_st161905.18306353/vibmode_0054_mov.xyz st_st161905.18306353/vibmode_0053_mov.xyz st_st161905.18306353/vibmode_0052_mov.xyz st_st161905.18306353/vibmode_0051_mov.xyz st_st161905.18306353/vibmode_0050_mov.xyz st_st161905.18306353/vibmode_0049_mov.xyz st_st161905.18306353/vibmode_0048_mov.xyz st_st161905.18306353/vibmode_0047_mov.xyz st_st161905.18306353/vibmode_0046_mov.xyz st_st161905.18306353/vibmode_0045_mov.xyz st_st161905.18306353/vibmode_0044_mov.xyz st_st161905.18306353/vibmode_0043_mov.xyz st_st161905.18306353/vibmode_0042_mov.xyz st_st161905.18306353/vibmode_0041_mov.xyz st_st161905.18306353/vibmode_0040_mov.xyz st_st161905.18306353/vibmode_0039_mov.xyz st_st161905.18306353/vibmode_0038_mov.xyz st_st161905.18306353/vibmode_0037_mov.xyz st_st161905.18306353/vibmode_0036_mov.xyz st_st161905.18306353/vibmode_0035_mov.xyz st_st161905.18306353/vibmode_0034_mov.xyz st_st161905.18306353/vibmode_0033_mov.xyz st_st161905.18306353/vibmode_0032_mov.xyz st_st161905.18306353/vibmode_0031_mov.xyz st_st161905.18306353/vibmode_0030_mov.xyz st_st161905.18306353/vibmode_0029_mov.xyz st_st161905.18306353/vibmode_0028_mov.xyz st_st161905.18306353/vibmode_0027_mov.xyz st_st161905.18306353/vibmode_0026_mov.xyz st_st161905.18306353/vibmode_0025_mov.xyz st_st161905.18306353/vibmode_0024_mov.xyz st_st161905.18306353/vibmode_0023_mov.xyz st_st161905.18306353/vibmode_0022_mov.xyz st_st161905.18306353/vibmode_0021_mov.xyz st_st161905.18306353/vibmode_0020_mov.xyz st_st161905.18306353/vibmode_0019_mov.xyz st_st161905.18306353/vibmode_0018_mov.xyz st_st161905.18306353/vibmode_0017_mov.xyz st_st161905.18306353/vibmode_0016_mov.xyz st_st161905.18306353/vibmode_0015_mov.xyz st_st161905.18306353/vibmode_0014_mov.xyz st_st161905.18306353/vibmode_0013_mov.xyz st_st161905.18306353/vibmode_0012_mov.xyz st_st161905.18306353/vibmode_0011_mov.xyz st_st161905.18306353/vibmode_0010_mov.xyz st_st161905.18306353/vibmode_0009_mov.xyz st_st161905.18306353/vibmode_0008_mov.xyz st_st161905.18306353/vibmode_0007_mov.xyz st_st161905.18306353/vibmode_0006_mov.xyz st_st161905.18306353/vibmode_0005_mov.xyz st_st161905.18306353/vibmode_0004_mov.xyz st_st161905.18306353/vibmode_0003_mov.xyz st_st161905.18306353/vibmode_0002_mov.xyz st_st161905.18306353/vibmode_0001_mov.xyz st_st161905.18306353/vibspectrum st_st161905.18306353/vib_normal_modes st_st161905.18306353/hessian st_st161905.18306353/dipgrad st_st161905.18306353/amat.tmp st_st161905.18306353/a3mat.tmp st_st161905.18306353/a2mat.tmp st_st161905.18306353/aoforce.log st_st161905.18306353/control st_st161905.18306353/control.dbg st_st161905.18306353/dl-find.result st_st161905.18306353/gradient st_st161905.18306353/energy st_st161905.18306353/dl-find.gradient st_st161905.18306353/dl-find.energy st_st161905.18306353/dl-find.coo st_st161905.18306353/geom_opt.c st_st161905.18306353/rdgrad.log st_st161905.18306353/out.ccf st_st161905.18306353/cosmo_transfer.tmp st_st161905.18306353/statistics st_st161905.18306353/ridft.log st_st161905.18306353/auxbasis st_st161905.18306353/beta st_st161905.18306353/alpha st_st161905.18306353/basis st_st161905.18306353/define.log st_st161905.18306353/script st_st161905.18306353/point_charges st_st161905.18306353/coord.save st_st161905.18306353/coord st_st161905.18306353/path_force.xyz st_st161905.18306353/path_active.xyz st_st161905.18306353/path.xyz st_st161905.18306353/geom_ini.c st_st161905.18306353/chemsh.err st_st161905.18306353/opt.out st_st161905.18306353/opt.err st_st161905.18306353/opt.chm st_st161905.18306353/geom_opt.xyz st_st161905.18306353/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18306353 is done by SYSTEM automatically END_TIME = 2025-08-05 20:22:42 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18306353 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 08:06:59 CPU Efficiency: 93.29% of 08:42:00 core-walltime Job Wall-clock time: 00:21:45 Memory Utilized: 2.77 GB Memory Efficiency: 5.37% of 51.56 GB