### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-08-12 22:59:49 HOSTNAME = n1010 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18358299 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S1/nitrogen/with_Li2S/3_Li3_Li2S/with_cosmo/restart Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18358299 Basename of runDIR = st_st161905.18358299 Dirname of runDIR = /tmp Tar archive name = st_st161905.18358299 ### 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_st161905.18358299 (/tmp/st_st161905.18358299=/tmp/st_st161905.18358299) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S1/nitrogen/with_Li2S/3_Li3_Li2S/with_cosmo/restart/chemshell_job.sh' -> '/tmp/st_st161905.18358299/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S1/nitrogen/with_Li2S/3_Li3_Li2S/with_cosmo/restart/geom_opt.xyz' -> '/tmp/st_st161905.18358299/geom_opt.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S1/nitrogen/with_Li2S/3_Li3_Li2S/with_cosmo/restart/opt.chm' -> '/tmp/st_st161905.18358299/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S1/nitrogen/with_Li2S/3_Li3_Li2S/with_cosmo/restart/opt.err' -> '/tmp/st_st161905.18358299/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S1/nitrogen/with_Li2S/3_Li3_Li2S/with_cosmo/restart/opt.out' -> '/tmp/st_st161905.18358299/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: 0.1 Ttot: 0.1 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.1 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.1 == Using 2018 CODATA recommended values *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 free Atom 31 free Atom 32 free Atom 33 free Atom 34 free Atom 35 free Atom 36 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 ................................ 36 Number of input geometries ..................... 1 Variables to be optimised ...................... 108 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: 0.1 == eandg Spin: 0.80945337 Energy calculation finished, energy: -2.702140319E+03 Testing convergence in cycle 1 Max grad 4.3731E-04 Target: 4.5000E-04 converged? yes component 78 RMS grad 1.1866E-04 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2702.140318721000 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 ................................ 36 Number of input geometries ..................... 1 Variables to be optimised ...................... 108 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 ....... 1 Timing report ============= Module CPU time Wall clock time Total ................................. 0.015 (100.00%) 59.594 (100.00%) seconds Energy and Gradient ................... 0.014 ( 93.61%) 59.592 (100.00%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.000 ( 0.05%) 0.000 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.36%) 0.000 ( 0.00%) seconds exit 0 write_xyz/======================================= Tstep: 59.6 Ttot: 59.7 == dl-find/========================================= Tstep: 0.0 Ttot: 59.7 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 59.7 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 59.7 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 59.7 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 59.7 == Using 2018 CODATA recommended values *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 free Atom 31 free Atom 32 free Atom 33 free Atom 34 free Atom 35 free Atom 36 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 ................................ 36 Number of input geometries ..................... 1 Variables to be optimised ...................... 108 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: 59.7 == eandg Spin: 0.80945337 Energy calculation finished, energy: -2.702140319E+03 dl-find/turbomole/=============================== Tstep: 59.6 Ttot: 119.3 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00003 0.00005 0.00010 0.00011 0.00016 0.00021 0.00025 0.00036 0.00039 0.00047 0.00053 0.00054 0.00058 0.00088 0.00093 0.00100 0.00109 0.00116 0.00138 0.00147 0.00155 0.00207 0.00220 0.00228 0.00250 0.00284 0.00312 0.00320 0.00351 0.00376 0.00400 0.00422 0.00428 0.00460 0.00464 0.00538 0.00561 0.00627 0.00629 0.00685 0.00697 0.00734 0.00803 0.00840 0.00841 0.00894 0.00911 0.00957 0.01006 0.01068 0.01115 0.01201 0.01216 0.01243 0.01435 0.01522 0.01631 0.01839 0.01953 0.02271 0.02321 0.02533 0.02593 0.02703 0.02774 0.02904 0.02984 0.03292 0.03469 0.03508 0.03760 0.04137 0.04305 0.05208 0.05231 0.05492 0.05638 0.06151 0.06393 0.06564 0.06728 0.06925 0.07151 0.07566 0.07699 0.08112 0.08372 0.08598 0.08862 0.09178 0.09494 0.09926 0.10313 0.10690 0.10975 0.37484 0.38728 0.39805 0.40231 0.40582 0.40784 Testing convergence in cycle 1 Max grad 4.3731E-04 Target: 4.5000E-04 converged? yes component 78 RMS grad 1.1866E-04 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 0.0000196776 22.803 32.808 0.0000519488 0.0007403671 -0.0016572063 2 0.0000285643 27.474 39.528 0.0000625896 0.0007403671 -0.0016572063 3 0.0000533044 37.531 53.998 0.0000855011 0.0007403671 -0.0016572063 4 0.0001003673 51.499 74.096 0.0001173238 0.0007403671 -0.0016572063 5 0.0001114498 54.268 78.080 0.0001236316 0.0007403671 -0.0016572063 6 0.0001639533 65.821 94.702 0.0001499512 0.0007403671 -0.0016572063 7 0.0002103895 74.562 107.278 0.0001698642 0.0007403671 -0.0016572063 8 0.0002475371 80.877 116.364 0.0001842511 0.0007403671 -0.0016572063 9 0.0003633075 97.981 140.973 0.0002232169 0.0007403671 -0.0016572063 10 0.0003900517 101.523 146.069 0.0002312869 0.0007374517 -0.0016431204 11 0.0004732312 111.826 160.892 0.0002547573 0.0007179491 -0.0015532717 12 0.0005337915 118.765 170.877 0.0002705676 0.0007050235 -0.0014975040 13 0.0005431151 119.798 172.363 0.0002729203 0.0007031145 -0.0014894993 14 0.0005835616 124.179 178.666 0.0002829002 0.0006950589 -0.0014563358 15 0.0008832287 152.771 219.803 0.0003480379 0.0006441301 -0.0012665225 16 0.0009257164 156.402 225.028 0.0003563108 0.0006378649 -0.0012451989 17 0.0010041717 162.895 234.370 0.0003711025 0.0006267760 -0.0012083892 18 0.0010869408 169.476 243.838 0.0003860939 0.0006156850 -0.0011726952 19 0.0011563979 174.807 251.508 0.0003982388 0.0006068081 -0.0011448867 20 0.0013830132 191.169 275.050 0.0004355150 0.0005801634 -0.0010651275 21 0.0014734408 197.320 283.899 0.0004495275 0.0005703800 -0.0010371260 22 0.0015503247 202.402 291.212 0.0004611065 0.0005623909 -0.0010147323 23 0.0020713104 233.952 336.605 0.0005329820 0.0005147000 -0.0008889844 24 0.0022041300 241.336 347.229 0.0005498048 0.0005040039 -0.0008624593 25 0.0022782146 245.359 353.017 0.0005589684 0.0004982508 -0.0008484228 26 0.0024968937 256.865 369.571 0.0005851807 0.0004820773 -0.0008097849 27 0.0028394297 273.918 394.106 0.0006240301 0.0004588684 -0.0007563319 28 0.0031202205 287.142 413.133 0.0006541579 0.0004414860 -0.0007177224 29 0.0032027180 290.913 418.559 0.0006627493 0.0004366264 -0.0007071339 30 0.0035114130 304.611 438.267 0.0006939544 0.0004193341 -0.0006701496 31 0.0037609789 315.250 453.574 0.0007181917 0.0004062859 -0.0006429292 32 0.0040049042 325.312 468.052 0.0007411157 0.0003942481 -0.0006183147 33 0.0042240201 334.093 480.685 0.0007611197 0.0003839814 -0.0005976842 34 0.0042786543 336.247 483.784 0.0007660261 0.0003814967 -0.0005927402 35 0.0045982909 348.580 501.529 0.0007941237 0.0003675188 -0.0005652711 36 0.0046445593 350.329 504.046 0.0007981090 0.0003655705 -0.0005614880 37 0.0053810734 377.085 542.541 0.0008590618 0.0003368146 -0.0005068847 38 0.0056070883 384.922 553.817 0.0008769173 0.0003287540 -0.0004919781 39 0.0062684703 406.991 585.570 0.0009271943 0.0003069141 -0.0004524190 40 0.0062896819 407.679 586.559 0.0009287617 0.0003062532 -0.0004512402 41 0.0068487181 425.411 612.072 0.0009691580 0.0002896273 -0.0004219297 42 0.0069719745 429.222 617.555 0.0009778401 0.0002861550 -0.0004158898 43 0.0073437032 440.516 633.804 0.0010035696 0.0002760704 -0.0003985042 44 0.0080320378 460.699 662.843 0.0010495493 0.0002587983 -0.0003692523 45 0.0084009194 471.159 677.893 0.0010733797 0.0002502146 -0.0003549547 46 0.0084077719 471.351 678.169 0.0010738173 0.0002500593 -0.0003546974 47 0.0089380435 485.988 699.228 0.0011071620 0.0002384644 -0.0003356333 48 0.0091069512 490.558 705.804 0.0011175744 0.0002349396 -0.0003298928 49 0.0095660639 502.772 723.376 0.0011453985 0.0002257401 -0.0003150289 50 0.0100622679 515.647 741.901 0.0011747295 0.0002163807 -0.0003000802 51 0.0106797517 531.233 764.325 0.0012102373 0.0002055022 -0.0002829206 52 0.0111457017 542.698 780.821 0.0012363563 0.0001978070 -0.0002709198 53 0.0120065913 563.267 810.415 0.0012832162 0.0001846309 -0.0002506311 54 0.0121604574 566.864 815.591 0.0012914123 0.0001824072 -0.0002472390 55 0.0124306634 573.128 824.603 0.0013056811 0.0001785920 -0.0002414404 56 0.0143486726 615.758 885.939 0.0014028002 0.0001544439 -0.0002053536 57 0.0152203288 634.185 912.451 0.0014447808 0.0001449366 -0.0001914330 58 0.0163082573 656.460 944.499 0.0014955252 0.0001341451 -0.0001758256 59 0.0183908155 697.116 1002.994 0.0015881461 0.0001162934 -0.0001504556 60 0.0195264690 718.317 1033.498 0.0016364465 0.0001078630 -0.0001386682 61 0.0227057169 774.590 1114.462 0.0017646459 0.0000881146 -0.0001115428 62 0.0232138744 783.210 1126.864 0.0017842831 0.0000854008 -0.0001078688 63 0.0253334391 818.185 1177.185 0.0018639619 0.0000751598 -0.0000941234 64 0.0259345345 827.834 1191.069 0.0018859457 0.0000725409 -0.0000906387 65 0.0270287074 845.117 1215.935 0.0019253185 0.0000680606 -0.0000847060 66 0.0277436728 856.222 1231.912 0.0019506167 0.0000653187 -0.0000810937 67 0.0290378172 875.964 1260.317 0.0019955928 0.0000606962 -0.0000750353 68 0.0298406212 887.990 1277.620 0.0020229907 0.0000580316 -0.0000715613 69 0.0329234451 932.732 1341.993 0.0021249200 0.0000490481 -0.0000599499 70 0.0346928181 957.468 1377.582 0.0021812716 0.0000446589 -0.0000543350 71 0.0350785524 962.776 1385.219 0.0021933644 0.0000437665 -0.0000531981 72 0.0376046801 996.839 1434.230 0.0022709674 0.0000384273 -0.0000464314 73 0.0413667270 1045.514 1504.261 0.0023818562 0.0000318566 -0.0000381887 74 0.0430459255 1066.523 1534.489 0.0024297186 0.0000293631 -0.0000350865 75 0.0520814874 1173.130 1687.872 0.0026725857 0.0000193234 -0.0000227518 76 0.0523123149 1175.726 1691.608 0.0026785017 0.0000191257 -0.0000225115 77 0.0549209655 1204.685 1733.272 0.0027444735 0.0000170477 -0.0000199939 78 0.0563833728 1220.618 1756.197 0.0027807726 0.0000159988 -0.0000187278 79 0.0615120024 1274.924 1834.331 0.0029044900 0.0000128705 -0.0000149731 80 0.0639348201 1299.789 1870.107 0.0029611382 0.0000116435 -0.0000135095 81 0.0656392088 1317.001 1894.870 0.0030003479 0.0000108613 -0.0000125793 82 0.0672817071 1333.376 1918.431 0.0030376550 0.0000101644 -0.0000117525 83 0.0692454127 1352.695 1946.226 0.0030816652 0.0000093978 -0.0000108453 84 0.0715109731 1374.645 1977.808 0.0031316722 0.0000085947 -0.0000098975 85 0.0756560985 1413.925 2034.322 0.0032211572 0.0000073207 -0.0000083997 86 0.0769857850 1426.296 2052.121 0.0032493405 0.0000069589 -0.0000079757 87 0.0811236242 1464.124 2106.548 0.0033355206 0.0000059572 -0.0000068052 88 0.0837224828 1487.392 2140.025 0.0033885274 0.0000054123 -0.0000061708 89 0.0859757740 1507.274 2168.632 0.0034338238 0.0000049855 -0.0000056749 90 0.0886245181 1530.316 2201.784 0.0034863172 0.0000045318 -0.0000051491 91 0.0917809995 1557.330 2240.650 0.0035478589 0.0000040511 -0.0000045933 92 0.0949381291 1583.889 2278.862 0.0036083636 0.0000036272 -0.0000041045 93 0.0992646678 1619.577 2330.210 0.0036896681 0.0000031252 -0.0000035275 94 0.1031347831 1650.847 2375.201 0.0037609065 0.0000027417 -0.0000030880 95 0.1069009223 1680.719 2418.179 0.0038289587 0.0000024187 -0.0000027187 96 0.1097544995 1703.003 2450.242 0.0038797266 0.0000022022 -0.0000024718 97 0.3748354098 3147.202 4528.121 0.0071698531 0.0000000040 -0.0000000043 98 0.3872772080 3199.007 4602.658 0.0072878751 0.0000000032 -0.0000000034 99 0.3980473472 3243.184 4666.219 0.0073885177 0.0000000026 -0.0000000028 100 0.4023108432 3260.507 4691.142 0.0074279817 0.0000000024 -0.0000000026 101 0.4058241369 3274.713 4711.581 0.0074603446 0.0000000023 -0.0000000024 102 0.4078367760 3282.823 4723.250 0.0074788211 0.0000000022 -0.0000000023 total 0.1877181908 0.0275311761 -0.0504239537 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 ......................... 0.187718 492.854 117.795 59276.7 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.027531 72.283 17.276 8693.7 H_total ..................... 0.031331 82.260 19.661 9893.7 S_trans*T ................... 0.021065 55.307 13.219 6652.0 S_rot*T ..................... 0.017630 46.288 11.063 5567.1 S_vib*T ..................... 0.050424 132.388 31.642 15922.6 S_total*T ................... 0.089119 233.983 55.923 28141.7 H(T) ........................ 0.219050 575.114 137.456 69170.4 S(T)*T ...................... 0.089119 233.983 55.923 28141.7 G(T) ........................ 0.129930 341.131 81.532 41028.7 Total free energy G (electronic energy+ZPE+RRHO): -2702.010389 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 ................... 0.018022 47.316 11.309 5690.8 S_total*T ................... 0.086076 225.992 54.013 27180.6 S(T)*T ...................... 0.086076 225.992 54.013 27180.6 G(T) ........................ 0.132974 349.122 83.442 41989.8 Total free energy G (electronic energy+ZPE+RRHO): -2702.007345 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 ................................ 36 Number of input geometries ..................... 1 Variables to be optimised ...................... 108 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 ................................. 0.232 (100.00%) 1498.462 (100.00%) seconds Energy and Gradient ................... 0.010 ( 4.33%) 59.574 ( 3.98%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.008 ( 3.32%) 0.192 ( 0.01%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.01%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 1438.402 92.3% rdgrad [ 2] 13.598 0.9% ridft [ 2] 104.912 6.7% define [ 2] 0.538 0.0% ChemShell 0.690 0.0% Total 1558.140 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 1558.063 0.320 0.0% turbomole [ 3] 1557.742 1557.698 100.0% set_matrix_element [ 11882] 0.042 0.042 0.0% get_number_of_bqs [ 5] 0.000 0.000 0.0% get_atom_entry [ 108] 0.001 0.001 0.0% set_matrix_size [ 9] 0.000 0.000 0.0% get_number_of_atoms [ 5] 0.000 0.000 0.0% copy_object [ 2] 0.001 0.001 0.0% read_xyz [ 1] 0.000 0.000 0.0% Other 0.077 0.0% Total 1558.140 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_S1/nitrogen/with_Li2S/3_Li3_Li2S/with_cosmo/restart/st_st161905.18358299.tgz' ... st_st161905.18358299/ st_st161905.18358299/qts_hessian_rs.txt st_st161905.18358299/qts_reactant.txt st_st161905.18358299/vibmode_0108_mov.xyz st_st161905.18358299/vibmode_0107_mov.xyz st_st161905.18358299/vibmode_0106_mov.xyz st_st161905.18358299/vibmode_0105_mov.xyz st_st161905.18358299/vibmode_0104_mov.xyz st_st161905.18358299/vibmode_0103_mov.xyz st_st161905.18358299/vibmode_0102_mov.xyz st_st161905.18358299/vibmode_0101_mov.xyz st_st161905.18358299/vibmode_0100_mov.xyz st_st161905.18358299/vibmode_0099_mov.xyz st_st161905.18358299/vibmode_0098_mov.xyz st_st161905.18358299/vibmode_0097_mov.xyz st_st161905.18358299/vibmode_0096_mov.xyz st_st161905.18358299/vibmode_0095_mov.xyz st_st161905.18358299/vibmode_0094_mov.xyz st_st161905.18358299/vibmode_0093_mov.xyz st_st161905.18358299/vibmode_0092_mov.xyz st_st161905.18358299/vibmode_0091_mov.xyz st_st161905.18358299/vibmode_0090_mov.xyz st_st161905.18358299/vibmode_0089_mov.xyz st_st161905.18358299/vibmode_0088_mov.xyz st_st161905.18358299/vibmode_0087_mov.xyz st_st161905.18358299/vibmode_0086_mov.xyz st_st161905.18358299/vibmode_0085_mov.xyz st_st161905.18358299/vibmode_0084_mov.xyz st_st161905.18358299/vibmode_0083_mov.xyz st_st161905.18358299/vibmode_0082_mov.xyz st_st161905.18358299/vibmode_0081_mov.xyz st_st161905.18358299/vibmode_0080_mov.xyz st_st161905.18358299/vibmode_0079_mov.xyz st_st161905.18358299/vibmode_0078_mov.xyz st_st161905.18358299/vibmode_0077_mov.xyz st_st161905.18358299/vibmode_0076_mov.xyz st_st161905.18358299/vibmode_0075_mov.xyz st_st161905.18358299/vibmode_0074_mov.xyz st_st161905.18358299/vibmode_0073_mov.xyz st_st161905.18358299/vibmode_0072_mov.xyz st_st161905.18358299/vibmode_0071_mov.xyz st_st161905.18358299/vibmode_0070_mov.xyz st_st161905.18358299/vibmode_0069_mov.xyz st_st161905.18358299/vibmode_0068_mov.xyz st_st161905.18358299/vibmode_0067_mov.xyz st_st161905.18358299/vibmode_0066_mov.xyz st_st161905.18358299/vibmode_0065_mov.xyz st_st161905.18358299/vibmode_0064_mov.xyz st_st161905.18358299/vibmode_0063_mov.xyz st_st161905.18358299/vibmode_0062_mov.xyz st_st161905.18358299/vibmode_0061_mov.xyz st_st161905.18358299/vibmode_0060_mov.xyz st_st161905.18358299/vibmode_0059_mov.xyz st_st161905.18358299/vibmode_0058_mov.xyz st_st161905.18358299/vibmode_0057_mov.xyz st_st161905.18358299/vibmode_0056_mov.xyz st_st161905.18358299/vibmode_0055_mov.xyz st_st161905.18358299/vibmode_0054_mov.xyz st_st161905.18358299/vibmode_0053_mov.xyz st_st161905.18358299/vibmode_0052_mov.xyz st_st161905.18358299/vibmode_0051_mov.xyz st_st161905.18358299/vibmode_0050_mov.xyz st_st161905.18358299/vibmode_0049_mov.xyz st_st161905.18358299/vibmode_0048_mov.xyz st_st161905.18358299/vibmode_0047_mov.xyz st_st161905.18358299/vibmode_0046_mov.xyz st_st161905.18358299/vibmode_0045_mov.xyz st_st161905.18358299/vibmode_0044_mov.xyz st_st161905.18358299/vibmode_0043_mov.xyz st_st161905.18358299/vibmode_0042_mov.xyz st_st161905.18358299/vibmode_0041_mov.xyz st_st161905.18358299/vibmode_0040_mov.xyz st_st161905.18358299/vibmode_0039_mov.xyz st_st161905.18358299/vibmode_0038_mov.xyz st_st161905.18358299/vibmode_0037_mov.xyz st_st161905.18358299/vibmode_0036_mov.xyz st_st161905.18358299/vibmode_0035_mov.xyz st_st161905.18358299/vibmode_0034_mov.xyz st_st161905.18358299/vibmode_0033_mov.xyz st_st161905.18358299/vibmode_0032_mov.xyz st_st161905.18358299/vibmode_0031_mov.xyz st_st161905.18358299/vibmode_0030_mov.xyz st_st161905.18358299/vibmode_0029_mov.xyz st_st161905.18358299/vibmode_0028_mov.xyz st_st161905.18358299/vibmode_0027_mov.xyz st_st161905.18358299/vibmode_0026_mov.xyz st_st161905.18358299/vibmode_0025_mov.xyz st_st161905.18358299/vibmode_0024_mov.xyz st_st161905.18358299/vibmode_0023_mov.xyz st_st161905.18358299/vibmode_0022_mov.xyz st_st161905.18358299/vibmode_0021_mov.xyz st_st161905.18358299/vibmode_0020_mov.xyz st_st161905.18358299/vibmode_0019_mov.xyz st_st161905.18358299/vibmode_0018_mov.xyz st_st161905.18358299/vibmode_0017_mov.xyz st_st161905.18358299/vibmode_0016_mov.xyz st_st161905.18358299/vibmode_0015_mov.xyz st_st161905.18358299/vibmode_0014_mov.xyz st_st161905.18358299/vibmode_0013_mov.xyz st_st161905.18358299/vibmode_0012_mov.xyz st_st161905.18358299/vibmode_0011_mov.xyz st_st161905.18358299/vibmode_0010_mov.xyz st_st161905.18358299/vibmode_0009_mov.xyz st_st161905.18358299/vibmode_0008_mov.xyz st_st161905.18358299/vibmode_0007_mov.xyz st_st161905.18358299/vibmode_0006_mov.xyz st_st161905.18358299/vibmode_0005_mov.xyz st_st161905.18358299/vibmode_0004_mov.xyz st_st161905.18358299/vibmode_0003_mov.xyz st_st161905.18358299/vibmode_0002_mov.xyz st_st161905.18358299/vibmode_0001_mov.xyz st_st161905.18358299/vibspectrum st_st161905.18358299/vib_normal_modes st_st161905.18358299/hessian st_st161905.18358299/dipgrad st_st161905.18358299/amat.tmp st_st161905.18358299/a3mat.tmp st_st161905.18358299/a2mat.tmp st_st161905.18358299/aoforce.log st_st161905.18358299/control st_st161905.18358299/control.dbg st_st161905.18358299/dl-find.result st_st161905.18358299/gradient st_st161905.18358299/energy st_st161905.18358299/dl-find.gradient st_st161905.18358299/dl-find.energy st_st161905.18358299/dl-find.coo st_st161905.18358299/geom_opt.c st_st161905.18358299/rdgrad.log st_st161905.18358299/out.ccf st_st161905.18358299/cosmo_transfer.tmp st_st161905.18358299/statistics st_st161905.18358299/ridft.log st_st161905.18358299/auxbasis st_st161905.18358299/beta st_st161905.18358299/alpha st_st161905.18358299/basis st_st161905.18358299/define.log st_st161905.18358299/script st_st161905.18358299/point_charges st_st161905.18358299/coord.save st_st161905.18358299/coord st_st161905.18358299/path_force.xyz st_st161905.18358299/path_active.xyz st_st161905.18358299/path.xyz st_st161905.18358299/geom_ini.c st_st161905.18358299/chemsh.err st_st161905.18358299/opt.out st_st161905.18358299/opt.err st_st161905.18358299/opt.chm st_st161905.18358299/geom_opt.xyz st_st161905.18358299/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18358299 is done by SYSTEM automatically END_TIME = 2025-08-12 23:26:03 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18358299 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 10:15:48 CPU Efficiency: 97.75% of 10:30:00 core-walltime Job Wall-clock time: 00:26:15 Memory Utilized: 4.54 GB Memory Efficiency: 8.80% of 51.56 GB