----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:52.373 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 241 : : # atomic orbitals 240 : : # shells 138 : : # electrons 249 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -136.1405221 -0.136141E+03 0.500E-05 0.20 0.0 T 2 -136.1405221 0.588614E-10 0.146E-04 0.20 73.0 T 3 -136.1405221 -0.628688E-10 0.254E-05 0.20 419.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6873175 -18.7029 ... ... ... ... 119 2.0000 -0.3717546 -10.1160 120 2.0000 -0.3675990 -10.0029 121 2.0000 -0.3643281 -9.9139 122 2.0000 -0.3614243 -9.8349 123 2.0000 -0.3437931 -9.3551 124 1.7236 -0.3058547 -8.3227 125 1.2538 -0.3039984 -8.2722 (HOMO) 126 0.0219 -0.2966648 -8.0727 (LUMO) 127 0.0006 -0.2932247 -7.9791 128 0.0000 -0.2902834 -7.8990 129 -0.2615369 -7.1168 130 -0.2594631 -7.0604 ... ... ... 240 1.3544015 36.8551 ------------------------------------------------------------- HL-Gap 0.0073336 Eh 0.1996 eV Fermi-level -0.3026035 Eh -8.2343 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.921%) Dispersion ... 0 min, 0.001 sec ( 1.962%) classical contributions ... 0 min, 0.000 sec ( 0.356%) integral evaluation ... 0 min, 0.010 sec ( 14.058%) iterations ... 0 min, 0.025 sec ( 34.064%) molecular gradient ... 0 min, 0.033 sec ( 45.826%) printout ... 0 min, 0.001 sec ( 0.782%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.294049173833 Eh :: :: total w/o Gsasa/hb -134.253259062059 Eh :: :: gradient norm 0.091479432390 Eh/a0 :: :: HOMO-LUMO gap 0.199557976177 eV :: ::.................................................:: :: SCC energy -136.140522055928 Eh :: :: -> isotropic ES 0.136274569375 Eh :: :: -> anisotropic ES 0.026115108128 Eh :: :: -> anisotropic XC 0.115695087749 Eh :: :: -> dispersion -0.138229503685 Eh :: :: -> Gsolv -0.065006202663 Eh :: :: -> Gelec -0.024216090888 Eh :: :: -> Gsasa -0.045313991646 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.838603049676 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000017 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9926184564861111E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010172 0.010262 0.010418 0.010492 0.010626 0.010782 0.010833 0.010924 0.011019 0.011227 Highest eigenvalues 2.069033 2.069640 2.127865 2.128131 2.128449 2.300823 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -136.1405221 -0.136141E+03 0.265E-05 0.20 0.0 T 2 -136.1405221 0.274554E-10 0.810E-05 0.20 131.5 T 3 -136.1405221 -0.304965E-10 0.216E-05 0.20 494.6 T SCC iter. ... 0 min, 0.022 sec gradient ... 0 min, 0.033 sec * total energy : -134.2940492 Eh change -0.1989520E-12 Eh gradient norm : 0.0914794 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3870854 α lambda -0.2342001E-01 maximum displ.: 0.1614957 α in ANC's #58, #64, #63, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -136.2514598 -0.136251E+03 0.311E-01 0.25 0.0 T 2 -136.2476190 0.384083E-02 0.673E-01 0.30 1.0 T 3 -136.2530132 -0.539421E-02 0.286E-01 0.25 1.0 T 4 -136.2533499 -0.336766E-03 0.880E-02 0.23 1.0 T 5 -136.2533767 -0.267073E-04 0.804E-02 0.25 1.0 T 6 -136.2533872 -0.105012E-04 0.754E-02 0.25 1.0 T 7 -136.2534161 -0.289676E-04 0.116E-02 0.24 1.0 T 8 -136.2534169 -0.769850E-06 0.657E-03 0.24 1.6 T 9 -136.2534173 -0.451655E-06 0.242E-03 0.24 4.4 T 10 -136.2534174 -0.759007E-07 0.139E-03 0.24 7.7 T 11 -136.2534175 -0.492884E-07 0.804E-04 0.24 13.3 T 12 -136.2534175 -0.282213E-08 0.402E-04 0.24 26.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.034 sec * total energy : -134.3107399 Eh change -0.1669072E-01 Eh gradient norm : 0.0390803 Eh/α predicted -0.1346599E-01 ( -19.32%) displ. norm : 0.3865399 α lambda -0.8144601E-02 maximum displ.: 0.1722278 α in ANC's #58, #64, #63, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -136.3101819 -0.136310E+03 0.369E-01 0.29 0.0 T 2 -136.3051416 0.504030E-02 0.858E-01 0.37 1.0 T 3 -136.3122405 -0.709894E-02 0.298E-01 0.31 1.0 T 4 -136.3128003 -0.559785E-03 0.671E-02 0.28 1.0 T 5 -136.3127978 0.247719E-05 0.372E-02 0.30 1.0 T 6 -136.3128064 -0.858088E-05 0.479E-02 0.30 1.0 T 7 -136.3128209 -0.144958E-04 0.137E-02 0.30 1.0 T 8 -136.3128232 -0.229581E-05 0.443E-03 0.29 2.4 T 9 -136.3128233 -0.906169E-07 0.182E-03 0.30 5.9 T 10 -136.3128233 -0.168196E-07 0.120E-03 0.30 8.9 T 11 -136.3128233 -0.230459E-07 0.636E-04 0.30 16.8 T 12 -136.3128233 -0.797436E-08 0.296E-04 0.30 36.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.034 sec * total energy : -134.3146633 Eh change -0.3923415E-02 Eh gradient norm : 0.0162182 Eh/α predicted -0.4682192E-02 ( 19.34%) displ. norm : 0.2379536 α lambda -0.1286461E-02 maximum displ.: 0.0833843 α in ANC's #20, #23, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -136.3095369 -0.136310E+03 0.165E-01 0.27 0.0 T 2 -136.3090241 0.512848E-03 0.448E-01 0.29 1.0 T 3 -136.3096267 -0.602590E-03 0.792E-02 0.29 1.0 T 4 -136.3096306 -0.389340E-05 0.712E-02 0.29 1.0 T 5 -136.3096472 -0.166550E-04 0.202E-02 0.28 1.0 T 6 -136.3096486 -0.137295E-05 0.156E-02 0.28 1.0 T 7 -136.3096496 -0.983363E-06 0.372E-03 0.29 2.9 T 8 -136.3096496 -0.372978E-07 0.284E-03 0.29 3.8 T 9 -136.3096496 -0.240990E-07 0.981E-04 0.29 10.9 T 10 -136.3096496 -0.146065E-07 0.385E-04 0.29 27.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -134.3151385 Eh change -0.4752241E-03 Eh gradient norm : 0.0146187 Eh/α predicted -0.6797739E-03 ( 43.04%) displ. norm : 0.4217753 α lambda -0.2276430E-02 maximum displ.: 0.1592208 α in ANC's #23, #9, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -136.3014436 -0.136301E+03 0.256E-01 0.23 0.0 T 2 -136.2994632 0.198043E-02 0.717E-01 0.26 1.0 T 3 -136.3018217 -0.235848E-02 0.132E-01 0.27 1.0 T 4 -136.3018395 -0.178182E-04 0.107E-01 0.27 1.0 T 5 -136.3019074 -0.679545E-04 0.721E-02 0.25 1.0 T 6 -136.3019282 -0.208012E-04 0.289E-02 0.25 1.0 T 7 -136.3019344 -0.618341E-05 0.663E-03 0.26 1.6 T 8 -136.3019342 0.224763E-06 0.452E-03 0.26 2.4 T 9 -136.3019348 -0.623846E-06 0.240E-03 0.26 4.4 T 10 -136.3019350 -0.202532E-06 0.984E-04 0.26 10.8 T 11 -136.3019350 -0.961961E-08 0.526E-04 0.26 20.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.033 sec * total energy : -134.3156893 Eh change -0.5508149E-03 Eh gradient norm : 0.0203864 Eh/α predicted -0.1340708E-02 ( 143.40%) displ. norm : 0.1421970 α lambda -0.1011534E-02 maximum displ.: 0.0711878 α in ANC's #9, #12, #27, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -136.3095303 -0.136310E+03 0.867E-02 0.26 0.0 T 2 -136.3093189 0.211348E-03 0.162E-01 0.28 1.0 T 3 -136.3096394 -0.320439E-03 0.586E-02 0.26 1.0 T 4 -136.3096419 -0.253839E-05 0.414E-02 0.26 1.0 T 5 -136.3096548 -0.128753E-04 0.117E-02 0.27 1.0 T 6 -136.3096561 -0.129972E-05 0.174E-02 0.27 1.0 T 7 -136.3096577 -0.157443E-05 0.284E-03 0.26 3.8 T 8 -136.3096577 -0.422731E-07 0.167E-03 0.26 6.4 T 9 -136.3096577 -0.242696E-07 0.664E-04 0.26 16.0 T 10 -136.3096577 -0.131400E-07 0.331E-04 0.26 32.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -134.3163728 Eh change -0.6834094E-03 Eh gradient norm : 0.0084459 Eh/α predicted -0.5159932E-03 ( -24.50%) displ. norm : 0.3084953 α lambda -0.6325271E-03 maximum displ.: 0.1670081 α in ANC's #9, #12, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -136.3127497 -0.136313E+03 0.878E-02 0.27 0.0 T 2 -136.3125185 0.231207E-03 0.226E-01 0.29 1.0 T 3 -136.3128137 -0.295192E-03 0.560E-02 0.27 1.0 T 4 -136.3128292 -0.154306E-04 0.287E-02 0.27 1.0 T 5 -136.3128366 -0.742894E-05 0.218E-02 0.27 1.0 T 6 -136.3128385 -0.188640E-05 0.113E-02 0.27 1.0 T 7 -136.3128393 -0.783362E-06 0.336E-03 0.27 3.2 T 8 -136.3128393 -0.856777E-07 0.133E-03 0.27 8.0 T 9 -136.3128394 -0.149147E-07 0.509E-04 0.27 21.0 T 10 -136.3128394 -0.366853E-08 0.340E-04 0.27 31.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -134.3168286 Eh change -0.4558313E-03 Eh gradient norm : 0.0055024 Eh/α predicted -0.3463602E-03 ( -24.02%) displ. norm : 0.4336018 α lambda -0.5496714E-03 maximum displ.: 0.2368175 α in ANC's #9, #12, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -136.3123943 -0.136312E+03 0.110E-01 0.26 0.0 T 2 -136.3120023 0.392067E-03 0.335E-01 0.28 1.0 T 3 -136.3124449 -0.442632E-03 0.340E-02 0.27 1.0 T 4 -136.3124228 0.220979E-04 0.620E-02 0.26 1.0 T 5 -136.3124430 -0.202337E-04 0.242E-02 0.26 1.0 T 6 -136.3124498 -0.678183E-05 0.773E-03 0.27 1.4 T 7 -136.3124517 -0.189261E-05 0.258E-03 0.27 4.1 T 8 -136.3124519 -0.221233E-06 0.148E-03 0.27 7.2 T 9 -136.3124520 -0.102728E-07 0.914E-04 0.27 11.7 T 10 -136.3124520 -0.164273E-07 0.365E-04 0.27 29.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -134.3172828 Eh change -0.4542567E-03 Eh gradient norm : 0.0076869 Eh/α predicted -0.3265058E-03 ( -28.12%) displ. norm : 0.5062943 α lambda -0.5773261E-03 maximum displ.: 0.2760869 α in ANC's #9, #12, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -136.3114218 -0.136311E+03 0.108E-01 0.25 0.0 T 2 -136.3110658 0.355950E-03 0.318E-01 0.28 1.0 T 3 -136.3114982 -0.432368E-03 0.349E-02 0.27 1.0 T 4 -136.3114871 0.111141E-04 0.554E-02 0.26 1.0 T 5 -136.3114983 -0.112056E-04 0.313E-02 0.26 1.0 T 6 -136.3115070 -0.870943E-05 0.116E-02 0.26 1.0 T 7 -136.3115083 -0.131805E-05 0.207E-03 0.26 5.2 T 8 -136.3115083 -0.742696E-08 0.155E-03 0.26 6.9 T 9 -136.3115084 -0.259438E-07 0.927E-04 0.26 11.5 T 10 -136.3115084 -0.743705E-08 0.308E-04 0.26 34.6 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.034 sec * total energy : -134.3177657 Eh change -0.4828442E-03 Eh gradient norm : 0.0053253 Eh/α predicted -0.3626546E-03 ( -24.89%) displ. norm : 0.5539514 α lambda -0.5493904E-03 maximum displ.: 0.3005454 α in ANC's #9, #12, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -136.3109871 -0.136311E+03 0.110E-01 0.24 0.0 T 2 -136.3106599 0.327211E-03 0.314E-01 0.28 1.0 T 3 -136.3110840 -0.424096E-03 0.337E-02 0.27 1.0 T 4 -136.3110745 0.952926E-05 0.436E-02 0.25 1.0 T 5 -136.3110861 -0.116342E-04 0.357E-02 0.26 1.0 T 6 -136.3110969 -0.107965E-04 0.940E-03 0.26 1.1 T 7 -136.3110974 -0.500293E-06 0.205E-03 0.26 5.2 T 8 -136.3110974 -0.215052E-07 0.979E-04 0.26 10.9 T 9 -136.3110974 -0.123091E-07 0.605E-04 0.26 17.6 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.034 sec * total energy : -134.3182273 Eh change -0.4615796E-03 Eh gradient norm : 0.0036300 Eh/α predicted -0.3589872E-03 ( -22.23%) displ. norm : 0.6263612 α lambda -0.5539212E-03 maximum displ.: 0.3320881 α in ANC's #9, #12, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -136.3108635 -0.136311E+03 0.995E-02 0.24 0.0 T 2 -136.3107366 0.126905E-03 0.227E-01 0.29 1.0 T 3 -136.3109719 -0.235327E-03 0.397E-02 0.27 1.0 T 4 -136.3109545 0.173780E-04 0.351E-02 0.25 1.0 T 5 -136.3109794 -0.248326E-04 0.418E-02 0.26 1.0 T 6 -136.3109890 -0.968198E-05 0.809E-03 0.26 1.3 T 7 -136.3109905 -0.147843E-05 0.395E-03 0.26 2.7 T 8 -136.3109910 -0.448033E-06 0.179E-03 0.26 5.9 T 9 -136.3109910 -0.282812E-07 0.112E-03 0.26 9.5 T 10 -136.3109910 -0.322372E-07 0.381E-04 0.26 28.0 T 11 -136.3109910 -0.483055E-08 0.245E-04 0.26 43.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.034 sec * total energy : -134.3186812 Eh change -0.4539047E-03 Eh gradient norm : 0.0044240 Eh/α predicted -0.3856201E-03 ( -15.04%) displ. norm : 0.5934911 α lambda -0.4623781E-03 maximum displ.: 0.3003764 α in ANC's #9, #12, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -136.3111336 -0.136311E+03 0.821E-02 0.24 0.0 T 2 -136.3111056 0.280414E-04 0.130E-01 0.29 1.0 T 3 -136.3112201 -0.114533E-03 0.474E-02 0.27 1.0 T 4 -136.3111874 0.327014E-04 0.359E-02 0.25 1.0 T 5 -136.3112230 -0.355759E-04 0.275E-02 0.26 1.0 T 6 -136.3112334 -0.104248E-04 0.107E-02 0.27 1.0 T 7 -136.3112342 -0.803567E-06 0.307E-03 0.27 3.5 T 8 -136.3112343 -0.518341E-07 0.176E-03 0.27 6.1 T 9 -136.3112343 -0.360196E-07 0.945E-04 0.27 11.3 T 10 -136.3112343 -0.249900E-07 0.333E-04 0.27 32.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.033 sec * total energy : -134.3190405 Eh change -0.3592900E-03 Eh gradient norm : 0.0053296 Eh/α predicted -0.3126190E-03 ( -12.99%) displ. norm : 0.4936744 α lambda -0.3523005E-03 maximum displ.: 0.2203877 α in ANC's #9, #10, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -136.3119924 -0.136312E+03 0.642E-02 0.26 0.0 T 2 -136.3119675 0.249290E-04 0.512E-02 0.29 1.0 T 3 -136.3119899 -0.223974E-04 0.508E-02 0.26 1.0 T 4 -136.3120203 -0.303379E-04 0.484E-02 0.26 1.0 T 5 -136.3120350 -0.147862E-04 0.123E-02 0.27 1.0 T 6 -136.3120392 -0.417688E-05 0.792E-03 0.27 1.3 T 7 -136.3120394 -0.229809E-06 0.221E-03 0.27 4.8 T 8 -136.3120394 0.181325E-07 0.180E-03 0.27 5.9 T 9 -136.3120395 -0.305549E-07 0.893E-04 0.27 11.9 T 10 -136.3120395 -0.219478E-07 0.294E-04 0.27 36.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.033 sec * total energy : -134.3193109 Eh change -0.2704400E-03 Eh gradient norm : 0.0041192 Eh/α predicted -0.2190802E-03 ( -18.99%) displ. norm : 0.4403658 α lambda -0.3039151E-03 maximum displ.: 0.1530267 α in ANC's #9, #10, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -136.3128509 -0.136313E+03 0.606E-02 0.27 0.0 T 2 -136.3128283 0.226757E-04 0.726E-02 0.28 1.0 T 3 -136.3128617 -0.334407E-04 0.496E-02 0.28 1.0 T 4 -136.3128485 0.132326E-04 0.491E-02 0.27 1.0 T 5 -136.3128670 -0.184765E-04 0.104E-02 0.27 1.0 T 6 -136.3128684 -0.141499E-05 0.654E-03 0.28 1.6 T 7 -136.3128686 -0.262490E-06 0.156E-03 0.28 6.9 T 8 -136.3128686 0.581835E-08 0.165E-03 0.28 6.5 T 9 -136.3128686 -0.223242E-07 0.479E-04 0.28 22.3 T 10 -136.3128687 -0.776458E-08 0.190E-04 0.28 56.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -134.3195435 Eh change -0.2326298E-03 Eh gradient norm : 0.0040394 Eh/α predicted -0.1814250E-03 ( -22.01%) displ. norm : 0.4295764 α lambda -0.2871967E-03 maximum displ.: 0.1395051 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -136.3131367 -0.136313E+03 0.562E-02 0.28 0.0 T 2 -136.3130956 0.410422E-04 0.994E-02 0.29 1.0 T 3 -136.3131487 -0.530522E-04 0.375E-02 0.28 1.0 T 4 -136.3131202 0.284994E-04 0.355E-02 0.27 1.0 T 5 -136.3131509 -0.307304E-04 0.136E-02 0.28 1.0 T 6 -136.3131519 -0.955743E-06 0.402E-03 0.28 2.7 T 7 -136.3131520 -0.192364E-06 0.163E-03 0.28 6.5 T 8 -136.3131520 0.198742E-08 0.135E-03 0.28 7.9 T 9 -136.3131521 -0.305230E-07 0.376E-04 0.28 28.3 T 10 -136.3131521 -0.351994E-08 0.182E-04 0.28 58.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -134.3197675 Eh change -0.2239361E-03 Eh gradient norm : 0.0050274 Eh/α predicted -0.1700990E-03 ( -24.04%) displ. norm : 0.4409427 α lambda -0.3159233E-03 maximum displ.: 0.1601293 α in ANC's #13, #1, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -136.3136152 -0.136314E+03 0.642E-02 0.29 0.0 T 2 -136.3135754 0.398191E-04 0.127E-01 0.28 1.0 T 3 -136.3136251 -0.497047E-04 0.384E-02 0.28 1.0 T 4 -136.3136239 0.119792E-05 0.362E-02 0.28 1.0 T 5 -136.3136271 -0.318361E-05 0.950E-03 0.28 1.1 T 6 -136.3136285 -0.136478E-05 0.536E-03 0.28 2.0 T 7 -136.3136286 -0.978459E-07 0.145E-03 0.28 7.3 T 8 -136.3136286 -0.339513E-07 0.132E-03 0.28 8.1 T 9 -136.3136286 -0.606536E-08 0.501E-04 0.28 21.3 T 10 -136.3136286 -0.501740E-08 0.183E-04 0.28 58.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.035 sec * total energy : -134.3200102 Eh change -0.2427719E-03 Eh gradient norm : 0.0058463 Eh/α predicted -0.1886739E-03 ( -22.28%) displ. norm : 0.4411015 α lambda -0.2848173E-03 maximum displ.: 0.1703603 α in ANC's #13, #1, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -136.3133229 -0.136313E+03 0.701E-02 0.28 0.0 T 2 -136.3132540 0.689313E-04 0.149E-01 0.28 1.0 T 3 -136.3133359 -0.819509E-04 0.371E-02 0.28 1.0 T 4 -136.3133313 0.456148E-05 0.438E-02 0.28 1.0 T 5 -136.3133367 -0.535711E-05 0.194E-02 0.28 1.0 T 6 -136.3133384 -0.171498E-05 0.501E-03 0.28 2.1 T 7 -136.3133386 -0.202218E-06 0.105E-03 0.28 10.2 T 8 -136.3133386 -0.699828E-08 0.895E-04 0.28 11.9 T 9 -136.3133386 -0.107182E-07 0.423E-04 0.28 25.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.034 sec * total energy : -134.3202155 Eh change -0.2052764E-03 Eh gradient norm : 0.0049268 Eh/α predicted -0.1701186E-03 ( -17.13%) displ. norm : 0.3294363 α lambda -0.1653505E-03 maximum displ.: 0.1330953 α in ANC's #13, #1, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -136.3137728 -0.136314E+03 0.535E-02 0.28 0.0 T 2 -136.3137337 0.390627E-04 0.983E-02 0.28 1.0 T 3 -136.3137833 -0.496437E-04 0.277E-02 0.28 1.0 T 4 -136.3137782 0.511472E-05 0.336E-02 0.28 1.0 T 5 -136.3137839 -0.564487E-05 0.182E-02 0.28 1.0 T 6 -136.3137850 -0.118295E-05 0.377E-03 0.28 2.8 T 7 -136.3137853 -0.216910E-06 0.779E-04 0.28 13.7 T 8 -136.3137852 0.270237E-07 0.963E-04 0.28 11.1 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3203218 Eh change -0.1063206E-03 Eh gradient norm : 0.0030521 Eh/α predicted -0.9165233E-04 ( -13.80%) displ. norm : 0.1707701 α lambda -0.6172142E-04 maximum displ.: 0.0678979 α in ANC's #1, #13, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -136.3144302 -0.136314E+03 0.314E-02 0.27 0.0 T 2 -136.3144193 0.109003E-04 0.599E-02 0.28 1.0 T 3 -136.3144348 -0.155760E-04 0.138E-02 0.28 1.0 T 4 -136.3144339 0.938295E-06 0.134E-02 0.28 1.0 T 5 -136.3144351 -0.119791E-05 0.486E-03 0.28 2.2 T 6 -136.3144354 -0.325986E-06 0.346E-03 0.28 3.1 T 7 -136.3144355 -0.344235E-07 0.693E-04 0.28 15.4 T 8 -136.3144355 -0.540183E-08 0.390E-04 0.28 27.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3203650 Eh change -0.4315928E-04 Eh gradient norm : 0.0018206 Eh/α predicted -0.3176390E-04 ( -26.40%) displ. norm : 0.1763239 α lambda -0.4492200E-04 maximum displ.: 0.0783451 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -136.3156413 -0.136316E+03 0.379E-02 0.28 0.0 T 2 -136.3156320 0.929720E-05 0.677E-02 0.28 1.0 T 3 -136.3156434 -0.113758E-04 0.225E-02 0.28 1.0 T 4 -136.3156425 0.868084E-06 0.269E-02 0.28 1.0 T 5 -136.3156441 -0.156560E-05 0.689E-03 0.28 1.5 T 6 -136.3156444 -0.325700E-06 0.234E-03 0.28 4.5 T 7 -136.3156444 -0.318839E-07 0.835E-04 0.28 12.8 T 8 -136.3156444 -0.906985E-08 0.640E-04 0.28 16.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3204025 Eh change -0.3755099E-04 Eh gradient norm : 0.0024073 Eh/α predicted -0.2277532E-04 ( -39.35%) displ. norm : 0.0774061 α lambda -0.2531830E-04 maximum displ.: 0.0357405 α in ANC's #1, #4, #9, ... * RMSD in coord.: 0.6099933 α energy gain -0.2635337E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0011724073889823E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010098 0.010240 0.010389 0.010639 0.010677 0.011072 0.011234 0.011266 0.011411 0.011551 0.011860 Highest eigenvalues 2.165494 2.166641 2.236635 2.251471 2.252852 2.444302 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -136.3146183 -0.136315E+03 0.143E-02 0.28 0.0 T 2 -136.3146173 0.957710E-06 0.197E-02 0.28 1.0 T 3 -136.3146190 -0.169374E-05 0.911E-03 0.28 1.2 T 4 -136.3146186 0.425524E-06 0.115E-02 0.28 1.0 T 5 -136.3146191 -0.511662E-06 0.188E-03 0.28 5.7 T 6 -136.3146192 -0.103517E-06 0.147E-03 0.28 7.3 T 7 -136.3146192 -0.998227E-08 0.355E-04 0.28 30.0 T 8 -136.3146192 0.214499E-09 0.232E-04 0.28 45.9 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.033 sec * total energy : -134.3204198 Eh change -0.1723300E-04 Eh gradient norm : 0.0018737 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0435438 α lambda -0.1076595E-04 maximum displ.: 0.0221680 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -136.3148012 -0.136315E+03 0.991E-03 0.28 0.0 T 2 -136.3148002 0.973658E-06 0.180E-02 0.28 1.0 T 3 -136.3148021 -0.190541E-05 0.478E-03 0.28 2.2 T 4 -136.3148019 0.195026E-06 0.416E-03 0.28 2.6 T 5 -136.3148022 -0.243982E-06 0.190E-03 0.28 5.6 T 6 -136.3148023 -0.576850E-07 0.786E-04 0.28 13.6 T 7 -136.3148023 -0.247303E-08 0.377E-04 0.28 28.3 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.034 sec * total energy : -134.3204359 Eh change -0.1609746E-04 Eh gradient norm : 0.0008515 Eh/α predicted -0.7118251E-05 ( -55.78%) displ. norm : 0.1584274 α lambda -0.3741594E-04 maximum displ.: 0.0781206 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -136.3147918 -0.136315E+03 0.473E-02 0.28 0.0 T 2 -136.3147732 0.186015E-04 0.913E-02 0.28 1.0 T 3 -136.3148003 -0.271532E-04 0.243E-02 0.28 1.0 T 4 -136.3147954 0.491477E-05 0.321E-02 0.28 1.0 T 5 -136.3148014 -0.603733E-05 0.108E-02 0.28 1.0 T 6 -136.3148021 -0.624756E-06 0.301E-03 0.28 3.5 T 7 -136.3148022 -0.116067E-06 0.121E-03 0.28 8.8 T 8 -136.3148022 -0.933537E-08 0.112E-03 0.28 9.5 T 9 -136.3148022 -0.492773E-08 0.295E-04 0.28 36.1 T 10 -136.3148022 -0.245018E-08 0.136E-04 0.28 78.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.034 sec * total energy : -134.3204111 Eh change 0.2476050E-04 Eh gradient norm : 0.0057438 Eh/α predicted -0.1892815E-04 (-176.44%) displ. norm : 0.0505375 α lambda -0.7914247E-04 maximum displ.: 0.0240820 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -136.3147783 -0.136315E+03 0.263E-02 0.28 0.0 T 2 -136.3147681 0.101530E-04 0.559E-02 0.28 1.0 T 3 -136.3147816 -0.135001E-04 0.129E-02 0.28 1.0 T 4 -136.3147790 0.265112E-05 0.146E-02 0.28 1.0 T 5 -136.3147821 -0.311925E-05 0.741E-03 0.28 1.4 T 6 -136.3147823 -0.198326E-06 0.124E-03 0.28 8.6 T 7 -136.3147823 -0.937450E-08 0.728E-04 0.28 14.6 T 8 -136.3147823 -0.782194E-09 0.399E-04 0.28 26.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3204651 Eh change -0.5395109E-04 Eh gradient norm : 0.0029298 Eh/α predicted -0.3967496E-04 ( -26.46%) displ. norm : 0.0569621 α lambda -0.3231028E-04 maximum displ.: 0.0299973 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -136.3146045 -0.136315E+03 0.169E-02 0.28 0.0 T 2 -136.3146018 0.268037E-05 0.320E-02 0.28 1.0 T 3 -136.3146055 -0.365572E-05 0.938E-03 0.28 1.1 T 4 -136.3146043 0.116963E-05 0.108E-02 0.28 1.0 T 5 -136.3146057 -0.134541E-05 0.326E-03 0.28 3.3 T 6 -136.3146057 -0.776189E-07 0.884E-04 0.28 12.1 T 7 -136.3146057 -0.432209E-08 0.542E-04 0.28 19.7 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.034 sec * total energy : -134.3204867 Eh change -0.2164131E-04 Eh gradient norm : 0.0016880 Eh/α predicted -0.1621134E-04 ( -25.09%) displ. norm : 0.1207331 α lambda -0.1927961E-04 maximum displ.: 0.0648492 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -136.3145028 -0.136315E+03 0.225E-02 0.27 0.0 T 2 -136.3144974 0.536053E-05 0.409E-02 0.27 1.0 T 3 -136.3145042 -0.674339E-05 0.127E-02 0.27 1.0 T 4 -136.3145010 0.317549E-05 0.167E-02 0.28 1.0 T 5 -136.3145042 -0.319018E-05 0.276E-03 0.28 3.9 T 6 -136.3145045 -0.271331E-06 0.142E-03 0.28 7.5 T 7 -136.3145045 -0.372767E-07 0.564E-04 0.28 18.9 T 8 -136.3145045 0.378307E-08 0.519E-04 0.28 20.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.033 sec * total energy : -134.3205088 Eh change -0.2206950E-04 Eh gradient norm : 0.0015832 Eh/α predicted -0.9705342E-05 ( -56.02%) displ. norm : 0.2065353 α lambda -0.2901283E-04 maximum displ.: 0.1094611 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -136.3142986 -0.136314E+03 0.330E-02 0.27 0.0 T 2 -136.3142913 0.722670E-05 0.467E-02 0.27 1.0 T 3 -136.3143007 -0.933656E-05 0.235E-02 0.27 1.0 T 4 -136.3142965 0.416626E-05 0.246E-02 0.28 1.0 T 5 -136.3143013 -0.479867E-05 0.554E-03 0.27 1.9 T 6 -136.3143018 -0.485615E-06 0.236E-03 0.27 4.5 T 7 -136.3143019 -0.592475E-07 0.559E-04 0.27 19.1 T 8 -136.3143019 -0.351704E-08 0.524E-04 0.27 20.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3205453 Eh change -0.3653773E-04 Eh gradient norm : 0.0018630 Eh/α predicted -0.1478207E-04 ( -59.54%) displ. norm : 0.3664924 α lambda -0.4240986E-04 maximum displ.: 0.1937899 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -136.3135927 -0.136314E+03 0.567E-02 0.27 0.0 T 2 -136.3135837 0.903494E-05 0.669E-02 0.26 1.0 T 3 -136.3135968 -0.131279E-04 0.468E-02 0.27 1.0 T 4 -136.3135915 0.532716E-05 0.427E-02 0.27 1.0 T 5 -136.3136004 -0.890531E-05 0.765E-03 0.27 1.4 T 6 -136.3136020 -0.160169E-05 0.512E-03 0.27 2.1 T 7 -136.3136022 -0.161860E-06 0.913E-04 0.27 11.7 T 8 -136.3136022 -0.120885E-07 0.699E-04 0.27 15.2 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3205942 Eh change -0.4884553E-04 Eh gradient norm : 0.0018458 Eh/α predicted -0.2247219E-04 ( -53.99%) displ. norm : 0.3555873 α lambda -0.3244756E-04 maximum displ.: 0.1895228 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -136.3136471 -0.136314E+03 0.545E-02 0.27 0.0 T 2 -136.3136405 0.656189E-05 0.566E-02 0.26 1.0 T 3 -136.3136496 -0.909912E-05 0.497E-02 0.27 1.0 T 4 -136.3136448 0.485813E-05 0.395E-02 0.27 1.0 T 5 -136.3136549 -0.100949E-04 0.740E-03 0.27 1.4 T 6 -136.3136565 -0.166047E-05 0.509E-03 0.27 2.1 T 7 -136.3136567 -0.160131E-06 0.864E-04 0.27 12.3 T 8 -136.3136567 -0.866336E-08 0.606E-04 0.27 17.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.033 sec * total energy : -134.3206325 Eh change -0.3833308E-04 Eh gradient norm : 0.0016139 Eh/α predicted -0.1713866E-04 ( -55.29%) displ. norm : 0.3599689 α lambda -0.3192866E-04 maximum displ.: 0.1927017 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -136.3142454 -0.136314E+03 0.564E-02 0.27 0.0 T 2 -136.3142392 0.624503E-05 0.602E-02 0.26 1.0 T 3 -136.3142480 -0.878901E-05 0.504E-02 0.26 1.0 T 4 -136.3142439 0.405622E-05 0.401E-02 0.27 1.0 T 5 -136.3142530 -0.904493E-05 0.744E-03 0.27 1.4 T 6 -136.3142546 -0.164173E-05 0.523E-03 0.26 2.0 T 7 -136.3142548 -0.152461E-06 0.868E-04 0.26 12.3 T 8 -136.3142548 -0.983840E-08 0.504E-04 0.26 21.2 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3206693 Eh change -0.3684774E-04 Eh gradient norm : 0.0011960 Eh/α predicted -0.1688416E-04 ( -54.18%) displ. norm : 0.3585198 α lambda -0.3221733E-04 maximum displ.: 0.1939395 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -136.3149011 -0.136315E+03 0.562E-02 0.27 0.0 T 2 -136.3148958 0.532789E-05 0.558E-02 0.26 1.0 T 3 -136.3149011 -0.535410E-05 0.535E-02 0.26 1.0 T 4 -136.3148987 0.242234E-05 0.378E-02 0.27 1.0 T 5 -136.3149079 -0.921938E-05 0.742E-03 0.26 1.4 T 6 -136.3149094 -0.142401E-05 0.486E-03 0.26 2.2 T 7 -136.3149095 -0.140271E-06 0.864E-04 0.26 12.3 T 8 -136.3149095 -0.921995E-08 0.401E-04 0.26 26.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.035 sec * total energy : -134.3207076 Eh change -0.3827663E-04 Eh gradient norm : 0.0009821 Eh/α predicted -0.1702970E-04 ( -55.51%) displ. norm : 0.3435832 α lambda -0.3043266E-04 maximum displ.: 0.1914411 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -136.3154142 -0.136315E+03 0.529E-02 0.26 0.0 T 2 -136.3154091 0.507985E-05 0.528E-02 0.26 1.0 T 3 -136.3154124 -0.330897E-05 0.539E-02 0.26 1.0 T 4 -136.3154107 0.176569E-05 0.307E-02 0.27 1.0 T 5 -136.3154197 -0.903371E-05 0.655E-03 0.26 1.6 T 6 -136.3154207 -0.100550E-05 0.402E-03 0.26 2.7 T 7 -136.3154208 -0.966396E-07 0.833E-04 0.26 12.8 T 8 -136.3154208 -0.746107E-08 0.465E-04 0.26 22.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.034 sec * total energy : -134.3207437 Eh change -0.3603583E-04 Eh gradient norm : 0.0009730 Eh/α predicted -0.1602026E-04 ( -55.54%) displ. norm : 0.3455643 α lambda -0.2815713E-04 maximum displ.: 0.1957075 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -136.3153806 -0.136315E+03 0.541E-02 0.26 0.0 T 2 -136.3153745 0.601140E-05 0.593E-02 0.26 1.0 T 3 -136.3153790 -0.446019E-05 0.512E-02 0.26 1.0 T 4 -136.3153791 -0.585845E-07 0.269E-02 0.27 1.0 T 5 -136.3153848 -0.571477E-05 0.559E-03 0.26 1.9 T 6 -136.3153854 -0.632614E-06 0.365E-03 0.26 2.9 T 7 -136.3153855 -0.643012E-07 0.797E-04 0.26 13.4 T 8 -136.3153855 -0.740636E-08 0.490E-04 0.26 21.8 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.034 sec * total energy : -134.3207761 Eh change -0.3247293E-04 Eh gradient norm : 0.0009524 Eh/α predicted -0.1482618E-04 ( -54.34%) displ. norm : 0.3193489 α lambda -0.2433537E-04 maximum displ.: 0.1834645 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -136.3152626 -0.136315E+03 0.475E-02 0.26 0.0 T 2 -136.3152576 0.494425E-05 0.494E-02 0.26 1.0 T 3 -136.3152597 -0.203271E-05 0.489E-02 0.26 1.0 T 4 -136.3152593 0.390210E-06 0.224E-02 0.27 1.0 T 5 -136.3152658 -0.651706E-05 0.250E-03 0.26 4.3 T 6 -136.3152661 -0.322628E-06 0.239E-03 0.26 4.5 T 7 -136.3152661 -0.214490E-07 0.809E-04 0.26 13.2 T 8 -136.3152661 -0.457942E-08 0.445E-04 0.26 24.0 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.034 sec * total energy : -134.3208028 Eh change -0.2671011E-04 Eh gradient norm : 0.0009148 Eh/α predicted -0.1272021E-04 ( -52.38%) displ. norm : 0.2359198 α lambda -0.1682366E-04 maximum displ.: 0.1384377 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -136.3154467 -0.136315E+03 0.366E-02 0.26 0.0 T 2 -136.3154398 0.688008E-05 0.542E-02 0.26 1.0 T 3 -136.3154472 -0.739384E-05 0.261E-02 0.26 1.0 T 4 -136.3154466 0.582222E-06 0.139E-02 0.26 1.0 T 5 -136.3154484 -0.178250E-05 0.154E-03 0.26 6.9 T 6 -136.3154485 -0.631358E-07 0.153E-03 0.26 7.0 T 7 -136.3154485 -0.630794E-08 0.595E-04 0.26 17.9 T 8 -136.3154485 -0.323280E-08 0.226E-04 0.26 47.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.034 sec * total energy : -134.3208215 Eh change -0.1868456E-04 Eh gradient norm : 0.0007709 Eh/α predicted -0.8620199E-05 ( -53.86%) displ. norm : 0.1689532 α lambda -0.1220657E-04 maximum displ.: 0.1019486 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -136.3150934 -0.136315E+03 0.248E-02 0.26 0.0 T 2 -136.3150906 0.278266E-05 0.361E-02 0.26 1.0 T 3 -136.3150937 -0.313716E-05 0.179E-02 0.26 1.0 T 4 -136.3150937 0.840799E-08 0.118E-02 0.26 1.0 T 5 -136.3150943 -0.608560E-06 0.201E-03 0.26 5.3 T 6 -136.3150944 -0.530692E-07 0.168E-03 0.26 6.3 T 7 -136.3150944 -0.884651E-08 0.362E-04 0.26 29.5 T 8 -136.3150944 -0.307068E-09 0.362E-04 0.26 29.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.034 sec * total energy : -134.3208350 Eh change -0.1345025E-04 Eh gradient norm : 0.0006171 Eh/α predicted -0.6183556E-05 ( -54.03%) displ. norm : 0.1281296 α lambda -0.9987077E-05 maximum displ.: 0.0765396 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -136.3153062 -0.136315E+03 0.188E-02 0.26 0.0 T 2 -136.3153047 0.147020E-05 0.277E-02 0.27 1.0 T 3 -136.3153069 -0.216807E-05 0.136E-02 0.27 1.0 T 4 -136.3153067 0.132134E-06 0.108E-02 0.26 1.0 T 5 -136.3153072 -0.440000E-06 0.362E-03 0.27 2.9 T 6 -136.3153073 -0.150235E-06 0.163E-03 0.27 6.6 T 7 -136.3153073 -0.811616E-08 0.358E-04 0.27 29.8 T 8 -136.3153073 -0.167012E-08 0.278E-04 0.27 38.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.035 sec * total energy : -134.3208449 Eh change -0.9896969E-05 Eh gradient norm : 0.0005708 Eh/α predicted -0.5032683E-05 ( -49.15%) displ. norm : 0.0867732 α lambda -0.5864697E-05 maximum displ.: 0.0510731 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -136.3150110 -0.136315E+03 0.117E-02 0.26 0.0 T 2 -136.3150106 0.449820E-06 0.187E-02 0.27 1.0 T 3 -136.3150115 -0.901868E-06 0.757E-03 0.27 1.4 T 4 -136.3150113 0.151746E-06 0.739E-03 0.26 1.4 T 5 -136.3150115 -0.226460E-06 0.219E-03 0.26 4.9 T 6 -136.3150116 -0.693511E-07 0.773E-04 0.27 13.8 T 7 -136.3150116 -0.249233E-08 0.365E-04 0.27 29.2 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.033 sec * total energy : -134.3208508 Eh change -0.5977820E-05 Eh gradient norm : 0.0005050 Eh/α predicted -0.2945381E-05 ( -50.73%) displ. norm : 0.0677248 α lambda -0.4245025E-05 maximum displ.: 0.0376407 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -136.3151134 -0.136315E+03 0.850E-03 0.26 0.0 T 2 -136.3151134 -0.116067E-07 0.768E-03 0.26 1.4 T 3 -136.3151135 -0.931050E-07 0.683E-03 0.26 1.6 T 4 -136.3151135 -0.235335E-08 0.607E-03 0.26 1.8 T 5 -136.3151136 -0.117913E-06 0.188E-03 0.26 5.7 T 6 -136.3151136 -0.314019E-07 0.537E-04 0.26 19.9 T 7 -136.3151136 -0.178096E-08 0.226E-04 0.26 47.2 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.034 sec * total energy : -134.3208552 Eh change -0.4389617E-05 Eh gradient norm : 0.0004814 Eh/α predicted -0.2128858E-05 ( -51.50%) displ. norm : 0.0641332 α lambda -0.3631314E-05 maximum displ.: 0.0350702 α in ANC's #1, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 39 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0268061 Eh -16.8211 kcal/mol total RMSD : 0.7857397 a0 0.4158 Å total power (kW/mol): -1.8045977 (step) -16.2234 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.338 sec optimizer setup ... 0 min, 0.001 sec ( 0.020%) model hessian ... 0 min, 0.161 sec ( 3.707%) ANC generation ... 0 min, 0.011 sec ( 0.262%) coordinate transformation ... 0 min, 0.003 sec ( 0.058%) single point calculation ... 0 min, 4.109 sec ( 94.720%) optimization log ... 0 min, 0.015 sec ( 0.340%) hessian update ... 0 min, 0.002 sec ( 0.043%) rational function ... 0 min, 0.008 sec ( 0.193%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -2.81595659912267 1.92898630962353 3.99889549330944 Mo -4.08503996729440 3.06197782455341 4.93634054393398 N -5.52921152423461 2.02068312450976 5.73854517423648 C -5.22931315801986 1.19743359264581 6.89268924733472 C -3.71646925442685 0.98135989160436 6.97493312926355 N -3.02597352853632 2.22151096872217 6.61046356719624 C -1.66555832620251 1.95552980147994 6.14165685181738 C -1.71249832989634 1.34452073281786 4.73595483142361 C -3.04307510792207 3.16981050924236 7.72822539957053 C -3.03805605348314 4.60199484082795 7.19041322176720 N -3.91656742542637 4.65365241880065 6.04064590019501 H -0.75574894651602 1.53475424917994 4.22311127386737 H -1.82202150138204 0.24690617507301 4.79749928587426 H -1.14437378564589 2.91465466255803 6.08641725713306 H -1.12337138900706 1.29525702859936 6.83544027955230 H -3.38825340878195 5.28328348616702 7.98226187111315 H -2.00768235650578 4.90861776782384 6.94079843405165 H -3.97692891622634 3.02453658534726 8.27748277588927 H -2.20074189824171 2.99617663637902 8.41227449987605 H -5.72118918223425 0.21689500145329 6.82345223485618 H -5.60757351161991 1.67849493097798 7.81212847226725 H -3.44095292196229 0.21639279651941 6.24396839122458 H -3.41581596947508 0.63624169794902 7.97457879708250 C -2.92271637024184 1.41570107613935 2.65796108940872 C -3.49063923960976 -0.02600787912384 2.61054168581079 C -4.58322117756299 -0.19277186101458 1.59481781962870 N -4.65820952404463 0.69896095288179 0.63487690884672 C -5.64670539296592 0.58498804795485 -0.25829021099850 N -6.57315363954917 -0.32509148852654 -0.29279201329950 C -6.53040871722198 -1.27261772518265 0.67141873780894 C -7.51173538851691 -2.28423035289026 0.68016211825970 C -7.47631684061034 -3.26252970763860 1.63460275082767 C -6.46062694426620 -3.27726516147440 2.60309450669294 C -5.49675396309466 -2.30629062691407 2.61958167913958 C -5.51180563413687 -1.27131324540399 1.66326766178477 C -4.39123077004770 5.97195513242451 5.72924911333914 C -3.38122159148328 6.78539854110573 4.87516120594882 C -3.20136867623136 6.10359145239184 3.55516228740597 N -4.08285759623292 6.42411492584121 2.63104236930406 C -3.99996786846479 5.81296284163956 1.44631018820801 N -3.05666680909675 5.01356943104947 1.03454043891115 C -2.08844508268288 4.71010285859376 1.93012032549826 C -0.99509100802903 3.92939271392476 1.50848801561481 C 0.02915051403054 3.65237500290438 2.37530679775008 C -0.00401961876582 4.13496969027275 3.68906418084684 C -1.06341314655582 4.88826206587811 4.13117603042747 C -2.13073592262617 5.20312016888307 3.26702409731982 C -6.80808875020784 1.74776200527421 5.14737207520105 C -6.61845643368738 0.74074817640100 3.98304682123247 C -7.88236595126218 0.32282978748638 3.31948949385868 N -8.24211261359905 1.01761966483520 2.26245972086422 C -9.34742673965180 0.64689675851365 1.61130966129181 N -10.12476172680256 -0.35764532874712 1.89146471892574 C -9.80489633854788 -1.08907908968073 2.98432985327306 C -10.62125867142913 -2.18081067435756 3.34130646311596 C -10.32185077897568 -2.92450713052219 4.44932688790386 C -9.20469656484436 -2.61044505822402 5.23895069992334 C -8.39246059221082 -1.55892395566672 4.91229964761005 C -8.66723770399286 -0.77330524163611 3.77611590997886 H -3.59859094363363 2.06469498176332 2.09461434280862 H -1.94233803460414 1.43527939810952 2.15676188938711 H -3.89269745942172 -0.26870854824853 3.59885082685546 H -2.69895380690095 -0.74512974955568 2.38216747953603 H -5.66568340811506 1.34283602988275 -1.03179243552277 H -8.27661087348984 -2.25229987245590 -0.07967167817821 H -8.22938128691311 -4.03573715776222 1.64585770551934 H -6.44503235884945 -4.06814948718139 3.33757699705403 H -4.71218809889836 -2.33678970355141 3.36030066526282 H -5.31686382206090 5.88781733357490 5.14701533505715 H -4.60704428101236 6.54167617072774 6.64802850494686 H -3.80996785779176 7.77184310778992 4.69607458936568 H -2.43991505986112 6.89324139361521 5.41236126572966 H -4.77793352097576 6.06076169309208 0.73473712768762 H -0.99068530426923 3.57910032209487 0.48775396524446 H 0.87546039356027 3.06723321137442 2.04516907107485 H 0.82431756576262 3.92481060782669 4.35078026779596 H -1.03907936615616 5.30689522430677 5.12638027196764 H -7.51693236602883 1.34337857575829 5.88372143679901 H -7.23068294745686 2.66912604310268 4.73282936185800 H -6.00136585187735 1.25827665971350 3.24622455423290 H -6.09450210070979 -0.13533241525545 4.37099252488254 H -9.60386202261731 1.24703498016047 0.74658061196745 H -11.47688082057405 -2.39516863094414 2.72054615769485 H -10.94687404142929 -3.76016625205881 4.72658105140910 H -8.99023113392953 -3.20824970370162 6.11229369351404 H -7.53932425280336 -1.32164609553944 5.52849783338852 N -5.03243620657137 3.66822827554923 3.50489964491205 N -5.65597839710715 3.98249480747329 2.60294626708162 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9424 N1-C8=1.4500 N1-C24=1.4398 Mo2-N1=1.9424 Mo2-N3=1.9528 Mo2-N6=2.1519 Mo2-N11=1.9446 Mo2-N87=1.8205 N3-Mo2=1.9528 N3-C4=1.4490 N3-C48=1.4351 C4-N3=1.4490 C4-C5=1.5304 C4-H20=1.0992 C4-H21=1.1045 C5-C4=1.5304 C5-N6=1.4655 C5-H22=1.0933 C5-H23=1.0995 N6-Mo2=2.1519 N6-C5=1.4655 N6-C7=1.4633 N6-C9=1.4659 C7-N6=1.4633 C7-C8=1.5335 C7-H14=1.0930 C7-H15=1.1006 C8-N1=1.4500 C8-C7=1.5335 C8-H12=1.1021 C8-H13=1.1048 C9-N6=1.4659 C9-C10=1.5298 C9-H18=1.0931 C9-H19=1.0989 C10-C9=1.5298 C10-N11=1.4479 C10-H16=1.1017 C10-H17=1.1036 N11-Mo2=1.9446 N11-C10=1.4479 N11-C36=1.4353 H12-C8=1.1021 H13-C8=1.1048 H14-C7=1.0930 H15-C7=1.1006 H16-C10=1.1017 H17-C10=1.1036 H18-C9=1.0931 H19-C9=1.0989 H20-C4=1.0992 H21-C4=1.1045 H22-C5=1.0933 H23-C5=1.0995 C24-N1=1.4398 C24-C25=1.5503 C24-H60=1.0933 C24-H61=1.1012 C25-C24=1.5503 C25-C26=1.5011 C25-H62=1.0942 C25-H63=1.0936 C26-C25=1.5011 C26-N27=1.3124 C26-C35=1.4249 N27-C26=1.3124 N27-C28=1.3371 C28-N27=1.3371 C28-N29=1.2991 C28-H64=1.0831 N29-C28=1.2991 N29-C30=1.3525 C30-N29=1.3525 C30-C31=1.4094 C30-C35=1.4217 C31-C30=1.4094 C31-C32=1.3672 C31-H65=1.0786 C32-C31=1.3672 C32-C33=1.4035 C32-H66=1.0794 C33-C32=1.4035 C33-C34=1.3683 C33-H67=1.0794 C34-C33=1.3683 C34-C35=1.4092 C34-H68=1.0794 C35-C26=1.4249 C35-C30=1.4217 C35-C34=1.4092 C36-N11=1.4353 C36-C37=1.5528 C36-H69=1.0968 C36-H70=1.1024 C37-C36=1.5528 C37-C38=1.4965 C37-H71=1.0904 C37-H72=1.0892 C38-C37=1.4965 C38-N39=1.3167 C38-C47=1.4283 N39-C38=1.3167 N39-C40=1.3357 C40-N39=1.3357 C40-N41=1.3032 C40-H73=1.0830 N41-C40=1.3032 N41-C42=1.3534 C42-N41=1.3534 C42-C43=1.4081 C42-C47=1.4255 C43-C42=1.4081 C43-C44=1.3701 C43-H74=1.0792 C44-C43=1.3701 C44-C45=1.4000 C44-H75=1.0806 C45-C44=1.4000 C45-C46=1.3730 C45-H76=1.0808 C46-C45=1.3730 C46-C47=1.4089 C46-H77=1.0799 C47-C38=1.4283 C47-C42=1.4255 C47-C46=1.4089 C48-N3=1.4351 C48-C49=1.5510 C48-H78=1.0992 C48-H79=1.0951 C49-C48=1.5510 C49-C50=1.4874 C49-H80=1.0916 C49-H81=1.0920 C50-C49=1.4874 C50-N51=1.3151 C50-C59=1.4234 N51-C50=1.3151 N51-C52=1.3353 C52-N51=1.3353 C52-N53=1.3007 C52-H82=1.0834 N53-C52=1.3007 N53-C54=1.3534 C54-N53=1.3534 C54-C55=1.4092 C54-C59=1.4216 C55-C54=1.4092 C55-C56=1.3676 C55-H83=1.0786 C56-C55=1.3676 C56-C57=1.4036 C56-H84=1.0797 C57-C56=1.4036 C57-C58=1.3683 C57-H85=1.0799 C58-C57=1.3683 C58-C59=1.4084 C58-H86=1.0788 C59-C50=1.4234 C59-C54=1.4216 C59-C58=1.4084 H60-C24=1.0933 H61-C24=1.1012 H62-C25=1.0942 H63-C25=1.0936 H64-C28=1.0831 H65-C31=1.0786 H66-C32=1.0794 H67-C33=1.0794 H68-C34=1.0794 H69-C36=1.0968 H70-C36=1.1024 H71-C37=1.0904 H72-C37=1.0892 H73-C40=1.0830 H74-C43=1.0792 H75-C44=1.0806 H76-C45=1.0808 H77-C46=1.0799 H78-C48=1.0992 H79-C48=1.0951 H80-C49=1.0916 H81-C49=1.0920 H82-C52=1.0834 H83-C55=1.0786 H84-C56=1.0797 H85-C57=1.0799 H86-C58=1.0788 N87-Mo2=1.8205 N87-N88=1.1407 N88-N87=1.1407 C H Rav=1.0907 sigma=0.0091 Rmin=1.0786 Rmax=1.1048 39 C C Rav=1.4384 sigma=0.0614 Rmin=1.3672 Rmax=1.5528 30 N C Rav=1.3794 sigma=0.0636 Rmin=1.2991 Rmax=1.4659 21 N N Rav=1.1407 sigma=0.0000 Rmin=1.1407 Rmax=1.1407 1 Mo N Rav=1.9624 sigma=0.1066 Rmin=1.8205 Rmax=2.1519 5 selected bond angles (degree) -------------------- C8-N1-Mo2=119.14 C24-N1-Mo2=127.52 C24-N1-C8=112.72 N3-Mo2-N1=111.74 N6-Mo2-N1= 79.99 N6-Mo2-N3= 80.57 N11-Mo2-N1=134.02 N11-Mo2-N3=105.50 N11-Mo2-N6= 80.52 N87-Mo2-N1= 98.90 N87-Mo2-N3= 96.65 N87-Mo2-N6=176.30 N87-Mo2-N11=102.65 C4-N3-Mo2=118.49 C48-N3-Mo2=126.24 C48-N3-C4=113.86 C5-C4-N3=109.12 H20-C4-N3=111.35 H20-C4-C5=108.65 H21-C4-N3=110.16 H21-C4-C5=110.81 H21-C4-H20=106.72 N6-C5-C4=109.45 H22-C5-C4=108.18 H22-C5-N6=107.88 H23-C5-C4=111.32 H23-C5-N6=111.28 H23-C5-H22=108.62 C5-N6-Mo2=106.98 C7-N6-Mo2=106.22 C7-N6-C5=111.34 C9-N6-Mo2=109.56 C9-N6-C5=110.63 C9-N6-C7=111.88 C8-C7-N6=109.73 H14-C7-N6=107.46 H14-C7-C8=108.54 H15-C7-N6=111.41 H15-C7-C8=110.73 H15-C7-H14=108.87 C7-C8-N1=109.19 H12-C8-N1=110.77 H12-C8-C7=109.34 H13-C8-N1=110.69 H13-C8-C7=110.35 H13-C8-H12=106.47 C10-C9-N6=109.73 H18-C9-N6=107.89 H18-C9-C10=107.69 H19-C9-N6=111.31 H19-C9-C10=111.36 H19-C9-H18=108.73 N11-C10-C9=108.09 H16-C10-C9=108.98 H16-C10-N11=110.84 H17-C10-C9=110.04 H17-C10-N11=112.15 H17-C10-H16=106.71 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=272.92 N3-Mo2-N1-C24= 83.15 N6-Mo2-N1-C8=348.47 N6-Mo2-N1-C24=158.69 N11-Mo2-N1-C8= 54.68 N11-Mo2-N1-C24=224.91 N87-Mo2-N1-C8=172.05 N87-Mo2-N1-C24=342.28 C4-N3-Mo2-N1= 71.51 C4-N3-Mo2-N6=356.34 C4-N3-Mo2-N11=279.02 C4-N3-Mo2-N87=173.88 C48-N3-Mo2-N1=265.90 C48-N3-Mo2-N6=190.74 C48-N3-Mo2-N11=113.41 C48-N3-Mo2-N87= 8.27 C5-C4-N3-Mo2=342.06 C5-C4-N3-C48=149.39 H20-C4-N3-Mo2=222.13 H20-C4-N3-C48= 29.46 H21-C4-N3-Mo2=103.93 H21-C4-N3-C48=271.26 N6-C5-C4-N3= 39.20 N6-C5-C4-H20=160.78 N6-C5-C4-H21=277.72 H22-C5-C4-N3=281.90 H22-C5-C4-H20= 43.48 H22-C5-C4-H21=160.42 H23-C5-C4-N3=162.63 H23-C5-C4-H20=284.21 H23-C5-C4-H21= 41.15 C5-N6-Mo2-N1=270.91 C5-N6-Mo2-N3= 25.15 C5-N6-Mo2-N11=132.76 C5-N6-Mo2-N87=343.76 C7-N6-Mo2-N1= 29.93 C7-N6-Mo2-N3=144.17 C7-N6-Mo2-N11=251.78 C7-N6-Mo2-N87=102.78 C9-N6-Mo2-N1=150.95 C9-N6-Mo2-N3=265.19 C9-N6-Mo2-N11= 12.79 C9-N6-Mo2-N87=223.80 Mo2-N6-C5-C4=319.01 Mo2-N6-C5-H22= 76.50 Mo2-N6-C5-H23=195.56 C7-N6-C5-C4=203.36 C7-N6-C5-H22=320.85 C7-N6-C5-H23= 79.91 C9-N6-C5-C4= 78.29 C9-N6-C5-H22=195.77 C9-N6-C5-H23=314.84 C8-C7-N6-Mo2=317.55 C8-C7-N6-C5= 73.67 C8-C7-N6-C9=198.04 H14-C7-N6-Mo2= 75.38 H14-C7-N6-C5=191.50 H14-C7-N6-C9=315.87 H15-C7-N6-Mo2=194.56 H15-C7-N6-C5=310.68 H15-C7-N6-C9= 75.05 C7-C8-N1-Mo2=351.06 C7-C8-N1-C24=179.45 H12-C8-N1-Mo2=230.59 H12-C8-N1-C24= 58.99 H13-C8-N1-Mo2=112.74 H13-C8-N1-C24=301.13 N1-C8-C7-N6= 34.92 N1-C8-C7-H14=277.77 N1-C8-C7-H15=158.32 H12-C8-C7-N6=156.26 H12-C8-C7-H14= 39.10 H12-C8-C7-H15=279.65 H13-C8-C7-N6=273.04 H13-C8-C7-H14=155.89 H13-C8-C7-H15= 36.44 C10-C9-N6-Mo2=327.79 C10-C9-N6-C5=210.08 C10-C9-N6-C7= 85.32 H18-C9-N6-Mo2= 84.85 H18-C9-N6-C5=327.14 H18-C9-N6-C7=202.38 H19-C9-N6-Mo2=204.07 H19-C9-N6-C5= 86.36 H19-C9-N6-C7=321.59 N11-C10-C9-N6= 40.52 N11-C10-C9-H18=283.34 N11-C10-C9-H19=164.22 H16-C10-C9-N6=161.07 H16-C10-C9-H18= 43.89 H16-C10-C9-H19=284.77 H17-C10-C9-N6=277.75 H17-C10-C9-H18=160.57 H17-C10-C9-H19= 41.45 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 241 : : # atomic orbitals 240 : : # shells 138 : : # electrons 249 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -136.3151136 -0.136315E+03 0.130E-04 0.26 0.0 T 2 -136.3151136 0.377128E-09 0.268E-04 0.26 39.7 T 3 -136.3151136 -0.692381E-09 0.745E-05 0.26 143.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6956493 -18.9296 ... ... ... ... 119 2.0000 -0.3738054 -10.1718 120 2.0000 -0.3692497 -10.0478 121 2.0000 -0.3626699 -9.8688 122 2.0000 -0.3597353 -9.7889 123 2.0000 -0.3459972 -9.4151 124 1.9157 -0.3115169 -8.4768 125 1.0783 -0.3069842 -8.3535 (HOMO) 126 0.0060 -0.2972667 -8.0890 (LUMO) 127 0.0001 -0.2931750 -7.9777 128 -0.2846280 -7.7451 129 -0.2607819 -7.0962 130 -0.2576283 -7.0104 ... ... ... 240 1.5773298 42.9213 ------------------------------------------------------------- HL-Gap 0.0097175 Eh 0.2644 eV Fermi-level -0.3056892 Eh -8.3182 eV SCC (total) 0 d, 0 h, 0 min, 0.068 sec SCC setup ... 0 min, 0.001 sec ( 2.091%) Dispersion ... 0 min, 0.001 sec ( 1.544%) classical contributions ... 0 min, 0.000 sec ( 0.221%) integral evaluation ... 0 min, 0.009 sec ( 12.991%) iterations ... 0 min, 0.022 sec ( 32.033%) molecular gradient ... 0 min, 0.034 sec ( 50.297%) printout ... 0 min, 0.001 sec ( 0.791%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.320855237414 Eh :: :: total w/o Gsasa/hb -134.282630032618 Eh :: :: gradient norm 0.000483363726 Eh/a0 :: :: HOMO-LUMO gap 0.264427177340 eV :: ::.................................................:: :: SCC energy -136.315113645925 Eh :: :: -> isotropic ES 0.140360056164 Eh :: :: -> anisotropic ES 0.022490018891 Eh :: :: -> anisotropic XC 0.110135605935 Eh :: :: -> dispersion -0.148028933273 Eh :: :: -> Gsolv -0.063298060120 Eh :: :: -> Gelec -0.025072855325 Eh :: :: -> Gsasa -0.042749084667 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.985795144360 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000064 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00048 estimated CPU time 22.52 min estimated wall time 2.82 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.77 14.12 16.51 19.16 24.29 33.47 eigval : 41.52 45.63 50.16 57.26 69.25 71.99 eigval : 77.05 79.96 86.56 95.15 103.83 118.24 eigval : 126.07 136.57 145.00 151.07 155.87 157.22 eigval : 163.72 171.34 194.21 198.72 213.41 222.93 eigval : 229.18 232.98 250.13 257.65 261.08 273.55 eigval : 283.59 290.46 297.60 308.41 321.96 356.64 eigval : 364.50 369.10 373.85 382.06 389.60 393.80 eigval : 404.37 416.87 419.42 421.21 422.61 433.94 eigval : 436.36 445.59 458.45 475.04 485.03 491.18 eigval : 496.65 498.49 499.57 504.14 505.85 517.02 eigval : 522.92 530.33 540.84 546.33 565.16 575.01 eigval : 582.22 584.76 597.22 602.51 612.26 633.88 eigval : 636.98 648.07 724.31 731.81 742.50 746.32 eigval : 761.80 764.14 767.01 768.98 770.65 789.77 eigval : 803.96 804.33 804.96 829.16 849.09 857.29 eigval : 857.92 865.46 871.10 872.53 873.27 886.47 eigval : 889.90 892.19 898.78 900.89 902.82 908.84 eigval : 909.54 911.48 922.04 924.21 924.85 928.92 eigval : 946.65 958.24 964.26 985.76 990.24 1004.71 eigval : 1010.72 1012.19 1033.98 1041.44 1047.06 1048.78 eigval : 1057.10 1066.05 1068.92 1069.13 1069.94 1072.87 eigval : 1074.62 1077.21 1089.82 1108.41 1121.67 1132.43 eigval : 1140.66 1142.74 1143.26 1144.28 1148.56 1167.54 eigval : 1172.86 1177.66 1179.59 1181.39 1185.17 1192.91 eigval : 1195.57 1198.55 1199.55 1202.62 1214.20 1224.32 eigval : 1227.48 1232.35 1233.12 1235.32 1235.91 1238.72 eigval : 1239.42 1241.21 1249.48 1250.57 1254.95 1260.51 eigval : 1261.94 1277.21 1297.41 1298.87 1302.37 1303.68 eigval : 1308.09 1324.75 1325.10 1327.56 1329.21 1337.45 eigval : 1337.90 1343.21 1344.03 1345.01 1350.31 1353.41 eigval : 1356.62 1357.36 1376.05 1387.10 1388.33 1423.19 eigval : 1431.37 1436.25 1441.72 1447.43 1453.07 1455.65 eigval : 1457.20 1457.96 1458.85 1461.62 1469.05 1483.81 eigval : 1486.40 1489.14 1490.29 1494.84 1499.74 1526.82 eigval : 1536.81 1538.56 1540.94 1558.44 1560.13 1590.38 eigval : 1602.97 1603.52 2041.38 2791.31 2795.58 2796.11 eigval : 2831.39 2849.61 2853.37 2856.70 2871.50 2873.32 eigval : 2880.43 2884.21 2890.92 2911.98 2924.95 2936.77 eigval : 2949.17 2960.71 2962.98 2963.41 2967.53 2970.34 eigval : 2990.19 2997.30 3003.07 3041.36 3043.11 3045.67 eigval : 3067.88 3074.31 3080.52 3081.75 3083.19 3086.78 eigval : 3088.48 3096.19 3097.35 3100.00 3105.52 3108.55 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6956493 -18.9296 ... ... ... ... 113 2.0000 -0.4058178 -11.0429 114 2.0000 -0.4041472 -10.9974 115 2.0000 -0.4033690 -10.9762 116 2.0000 -0.4018736 -10.9355 117 2.0000 -0.3947609 -10.7420 118 2.0000 -0.3770199 -10.2592 119 2.0000 -0.3738052 -10.1718 120 2.0000 -0.3692495 -10.0478 121 2.0000 -0.3626698 -9.8687 122 2.0000 -0.3597352 -9.7889 123 2.0000 -0.3459971 -9.4151 124 1.9157 -0.3115165 -8.4768 125 1.0783 -0.3069838 -8.3535 (HOMO) 126 0.0060 -0.2972666 -8.0890 (LUMO) 127 0.0001 -0.2931748 -7.9777 128 -0.2846281 -7.7451 129 -0.2607818 -7.0962 130 -0.2576281 -7.0104 131 -0.2509007 -6.8274 132 -0.2231820 -6.0731 133 -0.2195851 -5.9752 134 -0.2156741 -5.8688 135 -0.2114766 -5.7546 136 -0.1972041 -5.3662 ... ... ... 240 1.5773300 42.9213 ------------------------------------------------------------- HL-Gap 0.0097172 Eh 0.2644 eV Fermi-level -0.3056889 Eh -8.3182 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.283 27.299 7.760 2 42 Mo 5.194 0.327 375.241 39.842 3 7 N 2.677 -0.262 26.790 7.687 4 6 C 3.865 0.021 20.186 6.389 5 6 C 3.879 -0.004 20.604 6.454 6 7 N 3.556 -0.099 23.162 7.148 7 6 C 3.888 -0.005 20.623 6.456 8 6 C 3.865 0.022 20.156 6.384 9 6 C 3.847 -0.007 20.663 6.466 10 6 C 3.873 0.023 20.138 6.381 11 7 N 2.676 -0.274 27.077 7.728 12 1 H 0.923 0.036 2.507 2.476 13 1 H 0.922 0.030 2.581 2.513 14 1 H 0.924 0.072 2.059 2.244 15 1 H 0.923 0.054 2.272 2.357 16 1 H 0.923 0.039 2.459 2.452 17 1 H 0.923 0.029 2.607 2.525 18 1 H 0.924 0.074 2.046 2.237 19 1 H 0.923 0.054 2.270 2.356 20 1 H 0.923 0.036 2.509 2.477 21 1 H 0.923 0.036 2.502 2.474 22 1 H 0.924 0.067 2.122 2.278 23 1 H 0.923 0.054 2.269 2.356 24 6 C 3.801 0.013 20.366 6.425 25 6 C 3.806 -0.077 21.971 6.673 26 6 C 2.958 0.121 25.332 8.255 27 7 N 1.838 -0.285 28.244 7.876 28 6 C 2.902 0.169 24.371 8.095 29 7 N 1.837 -0.282 28.173 7.866 30 6 C 2.995 0.111 25.534 8.289 31 6 C 2.918 -0.044 29.081 8.843 32 6 C 2.917 -0.025 28.635 8.775 33 6 C 2.916 -0.030 28.758 8.794 34 6 C 2.914 -0.042 29.038 8.836 35 6 C 2.977 -0.025 28.624 8.776 36 6 C 3.806 0.029 20.076 6.379 37 6 C 3.809 -0.082 22.048 6.684 38 6 C 2.961 0.135 25.049 8.209 39 7 N 1.840 -0.285 28.230 7.874 40 6 C 2.901 0.187 24.000 8.033 41 7 N 1.837 -0.302 28.680 7.936 42 6 C 2.992 0.117 25.423 8.271 43 6 C 2.919 -0.049 29.218 8.864 44 6 C 2.916 -0.029 28.726 8.789 45 6 C 2.915 -0.035 28.873 8.811 46 6 C 2.914 -0.037 28.929 8.820 47 6 C 2.976 -0.005 28.137 8.701 48 6 C 3.803 0.030 20.064 6.377 49 6 C 3.812 -0.079 22.006 6.677 50 6 C 2.959 0.120 25.365 8.261 51 7 N 1.841 -0.294 28.476 7.908 52 6 C 2.900 0.166 24.426 8.103 53 7 N 1.837 -0.282 28.165 7.865 54 6 C 2.993 0.103 25.714 8.318 55 6 C 2.918 -0.042 29.046 8.838 56 6 C 2.917 -0.023 28.568 8.765 57 6 C 2.916 -0.029 28.713 8.787 58 6 C 2.914 -0.037 28.917 8.818 59 6 C 2.977 -0.026 28.643 8.779 60 1 H 0.924 0.095 1.829 2.115 61 1 H 0.923 0.023 2.693 2.567 62 1 H 0.924 0.061 2.184 2.311 63 1 H 0.924 0.064 2.155 2.296 64 1 H 0.925 0.035 2.511 2.478 65 1 H 0.926 0.054 2.268 2.355 66 1 H 0.926 0.055 2.260 2.351 67 1 H 0.926 0.057 2.233 2.337 68 1 H 0.926 0.047 2.358 2.402 69 1 H 0.924 0.054 2.270 2.356 70 1 H 0.923 0.036 2.508 2.477 71 1 H 0.924 0.064 2.153 2.295 72 1 H 0.925 0.051 2.304 2.373 73 1 H 0.925 0.031 2.570 2.507 74 1 H 0.926 0.049 2.327 2.385 75 1 H 0.926 0.048 2.348 2.396 76 1 H 0.926 0.048 2.347 2.396 77 1 H 0.926 0.045 2.387 2.416 78 1 H 0.923 0.028 2.619 2.531 79 1 H 0.924 0.050 2.324 2.384 80 1 H 0.924 0.093 1.847 2.125 81 1 H 0.924 0.041 2.430 2.438 82 1 H 0.925 0.032 2.559 2.501 83 1 H 0.926 0.060 2.197 2.318 84 1 H 0.926 0.058 2.218 2.329 85 1 H 0.926 0.056 2.247 2.344 86 1 H 0.926 0.042 2.421 2.433 87 7 N 1.837 -0.027 22.475 7.026 88 7 N 1.042 -0.247 25.695 7.261 Mol. C6AA /au·bohr⁶ : 102633.009129 Mol. C8AA /au·bohr⁸ : 2788483.748767 Mol. α(0) /au : 508.311713 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.244 -- 24 C 1.017 2 Mo 1.010 8 C 1.004 2 42 Mo 6.185 -- 87 N 1.181 3 N 1.037 11 N 1.023 1 N 1.010 88 N 0.429 6 N 0.386 3 7 N 3.286 -- 2 Mo 1.037 48 C 1.024 4 C 1.000 4 6 C 3.990 -- 3 N 1.000 5 C 0.988 20 H 0.961 21 H 0.949 5 6 C 3.974 -- 4 C 0.988 6 N 0.972 23 H 0.966 22 H 0.950 6 7 N 3.448 -- 7 C 0.975 9 C 0.973 5 C 0.972 2 Mo 0.386 7 6 C 3.974 -- 8 C 0.986 6 N 0.975 15 H 0.964 14 H 0.948 8 6 C 3.990 -- 1 N 1.004 7 C 0.986 12 H 0.954 13 H 0.949 9 6 C 3.970 -- 10 C 0.987 6 N 0.973 19 H 0.966 18 H 0.954 10 6 C 3.988 -- 11 N 1.006 9 C 0.987 16 H 0.959 17 H 0.942 11 7 N 3.271 -- 36 C 1.023 2 Mo 1.023 10 C 1.006 12 1 H 0.996 -- 8 C 0.954 13 1 H 0.996 -- 8 C 0.949 14 1 H 0.994 -- 7 C 0.948 15 1 H 0.996 -- 7 C 0.964 16 1 H 0.998 -- 10 C 0.959 17 1 H 0.997 -- 10 C 0.942 18 1 H 0.994 -- 9 C 0.954 19 1 H 0.996 -- 9 C 0.966 20 1 H 0.998 -- 4 C 0.961 21 1 H 0.997 -- 4 C 0.949 22 1 H 0.995 -- 5 C 0.950 23 1 H 0.996 -- 5 C 0.966 24 6 C 3.978 -- 1 N 1.017 25 C 0.970 61 H 0.959 60 H 0.928 25 6 C 3.992 -- 26 C 1.016 24 C 0.970 63 H 0.951 62 H 0.943 26 6 C 3.962 -- 27 N 1.495 35 C 1.232 25 C 1.016 27 7 N 3.057 -- 26 C 1.495 28 C 1.315 28 6 C 3.966 -- 29 N 1.545 27 N 1.315 64 H 0.956 29 7 N 3.050 -- 28 C 1.545 30 C 1.265 30 6 C 3.977 -- 31 C 1.272 29 N 1.265 35 C 1.247 31 6 C 3.987 -- 32 C 1.555 30 C 1.272 65 H 0.967 34 C 0.117 32 6 C 3.987 -- 31 C 1.555 33 C 1.323 66 H 0.969 33 6 C 3.989 -- 34 C 1.552 32 C 1.323 67 H 0.968 34 6 C 3.988 -- 33 C 1.552 35 C 1.285 68 H 0.964 31 C 0.117 35 6 C 3.989 -- 34 C 1.285 30 C 1.247 26 C 1.232 36 6 C 3.981 -- 11 N 1.023 70 H 0.956 37 C 0.944 69 H 0.943 37 6 C 3.990 -- 38 C 1.016 72 H 0.966 71 H 0.966 36 C 0.944 38 6 C 3.958 -- 39 N 1.476 47 C 1.206 37 C 1.016 39 7 N 3.048 -- 38 C 1.476 40 C 1.321 40 6 C 3.963 -- 41 N 1.516 39 N 1.321 73 H 0.956 41 7 N 3.037 -- 40 C 1.516 42 C 1.263 42 6 C 3.976 -- 43 C 1.279 41 N 1.263 47 C 1.228 43 6 C 3.986 -- 44 C 1.531 42 C 1.279 74 H 0.967 46 C 0.110 44 6 C 3.983 -- 43 C 1.531 45 C 1.339 75 H 0.969 45 6 C 3.986 -- 46 C 1.516 44 C 1.339 76 H 0.969 46 6 C 3.986 -- 45 C 1.516 47 C 1.274 77 H 0.948 43 C 0.110 47 6 C 3.989 -- 46 C 1.274 42 C 1.228 38 C 1.206 48 6 C 3.987 -- 3 N 1.024 78 H 0.966 79 H 0.949 49 C 0.939 49 6 C 3.991 -- 50 C 1.028 81 H 0.955 48 C 0.939 80 H 0.937 50 6 C 3.964 -- 51 N 1.482 59 C 1.234 49 C 1.028 51 7 N 3.046 -- 50 C 1.482 52 C 1.325 52 6 C 3.966 -- 53 N 1.538 51 N 1.325 82 H 0.956 53 7 N 3.043 -- 52 C 1.538 54 C 1.265 54 6 C 3.976 -- 55 C 1.273 53 N 1.265 59 C 1.246 55 6 C 3.986 -- 56 C 1.554 54 C 1.273 83 H 0.966 58 C 0.117 56 6 C 3.986 -- 55 C 1.554 57 C 1.324 84 H 0.968 57 6 C 3.988 -- 58 C 1.551 56 C 1.324 85 H 0.969 58 6 C 3.989 -- 57 C 1.551 59 C 1.286 86 H 0.963 55 C 0.117 59 6 C 3.988 -- 58 C 1.286 54 C 1.246 50 C 1.234 60 1 H 0.990 -- 24 C 0.928 61 1 H 0.994 -- 24 C 0.959 62 1 H 0.996 -- 25 C 0.943 63 1 H 0.995 -- 25 C 0.951 64 1 H 0.998 -- 28 C 0.956 65 1 H 0.996 -- 31 C 0.967 66 1 H 0.996 -- 32 C 0.969 67 1 H 0.996 -- 33 C 0.968 68 1 H 0.998 -- 34 C 0.964 69 1 H 0.996 -- 36 C 0.943 70 1 H 0.995 -- 36 C 0.956 71 1 H 0.995 -- 37 C 0.966 72 1 H 0.997 -- 37 C 0.966 73 1 H 0.998 -- 40 C 0.956 74 1 H 0.997 -- 43 C 0.967 75 1 H 0.997 -- 44 C 0.969 76 1 H 0.997 -- 45 C 0.969 77 1 H 0.998 -- 46 C 0.948 78 1 H 0.998 -- 48 C 0.966 79 1 H 0.996 -- 48 C 0.949 80 1 H 0.990 -- 49 C 0.937 81 1 H 0.998 -- 49 C 0.955 82 1 H 0.998 -- 52 C 0.956 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.996 -- 56 C 0.968 85 1 H 0.996 -- 57 C 0.969 86 1 H 0.998 -- 58 C 0.963 87 7 N 3.493 -- 88 N 2.212 2 Mo 1.181 88 7 N 2.723 -- 87 N 2.212 2 Mo 0.429 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.686 -2.369 5.204 full: 3.335 -2.996 6.328 19.711 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -76.248 61.776 -21.679 -40.672 7.360 97.927 q+dip: -92.426 74.729 -29.494 -47.594 6.652 121.920 full: -93.367 73.112 -27.336 -52.358 9.913 120.704 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 735.7364087 center of mass at/Å : -4.9551524 1.8043964 3.6581405 moments of inertia/u·Å² : 0.4295675E+04 0.1066366E+05 0.1167791E+05 rotational constants/cm⁻¹ : 0.3924327E-02 0.1580848E-02 0.1443549E-02 * 90 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9424331 2 42 Mo 3 7 N 1.9528080 (max) 3 7 N 4 6 C 1.4490437 4 6 C 5 6 C 1.5304081 5 6 C 6 7 N 1.4654684 6 7 N 7 6 C 1.4633030 1 7 N 8 6 C 1.4499921 7 6 C 8 6 C 1.5334712 6 7 N 9 6 C 1.4659319 9 6 C 10 6 C 1.5298430 2 42 Mo 11 7 N 1.9445570 10 6 C 11 7 N 1.4479006 8 6 C 12 1 H 1.1020739 8 6 C 13 1 H 1.1047810 7 6 C 14 1 H 1.0929801 7 6 C 15 1 H 1.1005737 10 6 C 16 1 H 1.1017336 10 6 C 17 1 H 1.1036283 9 6 C 18 1 H 1.0931017 9 6 C 19 1 H 1.0989073 4 6 C 20 1 H 1.0991778 4 6 C 21 1 H 1.1044771 5 6 C 22 1 H 1.0933406 5 6 C 23 1 H 1.0994502 1 7 N 24 6 C 1.4397794 26 6 C 27 7 N 1.3123633 27 7 N 28 6 C 1.3371095 28 6 C 29 7 N 1.2991312 29 7 N 30 6 C 1.3525294 30 6 C 31 6 C 1.4094109 31 6 C 32 6 C 1.3672167 32 6 C 33 6 C 1.4035027 33 6 C 34 6 C 1.3682525 26 6 C 35 6 C 1.4248531 30 6 C 35 6 C 1.4217308 34 6 C 35 6 C 1.4092344 11 7 N 36 6 C 1.4353382 38 6 C 39 7 N 1.3167217 39 7 N 40 6 C 1.3356527 40 6 C 41 7 N 1.3032273 41 7 N 42 6 C 1.3533695 42 6 C 43 6 C 1.4080858 43 6 C 44 6 C 1.3701039 44 6 C 45 6 C 1.3999845 45 6 C 46 6 C 1.3730358 38 6 C 47 6 C 1.4283302 42 6 C 47 6 C 1.4255408 46 6 C 47 6 C 1.4089260 3 7 N 48 6 C 1.4350954 49 6 C 50 6 C 1.4874245 50 6 C 51 7 N 1.3150905 51 7 N 52 6 C 1.3353470 52 6 C 53 7 N 1.3007081 53 7 N 54 6 C 1.3533897 54 6 C 55 6 C 1.4091693 55 6 C 56 6 C 1.3676400 56 6 C 57 6 C 1.4036291 57 6 C 58 6 C 1.3682562 50 6 C 59 6 C 1.4233916 54 6 C 59 6 C 1.4215857 58 6 C 59 6 C 1.4084080 24 6 C 60 1 H 1.0933249 24 6 C 61 1 H 1.1012383 25 6 C 62 1 H 1.0942164 25 6 C 63 1 H 1.0936439 28 6 C 64 1 H 1.0830511 31 6 C 65 1 H 1.0786110 32 6 C 66 1 H 1.0793900 33 6 C 67 1 H 1.0794471 34 6 C 68 1 H 1.0794159 36 6 C 69 1 H 1.0967553 36 6 C 70 1 H 1.1024125 37 6 C 71 1 H 1.0903983 37 6 C 72 1 H 1.0891612 40 6 C 73 1 H 1.0830380 43 6 C 74 1 H 1.0791767 44 6 C 75 1 H 1.0805658 45 6 C 76 1 H 1.0808227 46 6 C 77 1 H 1.0799433 48 6 C 78 1 H 1.0991796 48 6 C 79 1 H 1.0951454 49 6 C 80 1 H 1.0915786 49 6 C 81 1 H 1.0920382 52 6 C 82 1 H 1.0833658 55 6 C 83 1 H 1.0786020 (min) 56 6 C 84 1 H 1.0797455 57 6 C 85 1 H 1.0798583 58 6 C 86 1 H 1.0788155 2 42 Mo 87 7 N 1.8204733 87 7 N 88 7 N 1.1406526 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0906966 1.1047810 1.0786020 6 C 6 C 25 1.4200574 1.5334712 1.3672167 6 C 7 N 21 1.3793568 1.4659319 1.2991312 7 N 7 N 1 1.1406526 1.1406526 1.1406526 7 N 42 Mo 4 1.9150678 1.9528080 1.8204733 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 5.77 14.12 16.51 19.16 24.29 33.47 eigval : 41.52 45.63 50.16 57.26 69.25 71.99 eigval : 77.05 79.96 86.56 95.15 103.83 118.24 eigval : 126.07 136.57 145.00 151.07 155.87 157.22 eigval : 163.72 171.34 194.21 198.72 213.41 222.93 eigval : 229.18 232.98 250.13 257.65 261.08 273.55 eigval : 283.59 290.46 297.60 308.41 321.96 356.64 eigval : 364.50 369.10 373.85 382.06 389.60 393.80 eigval : 404.37 416.87 419.42 421.21 422.61 433.94 eigval : 436.36 445.59 458.45 475.04 485.03 491.18 eigval : 496.65 498.49 499.57 504.14 505.85 517.02 eigval : 522.92 530.33 540.84 546.33 565.16 575.01 eigval : 582.22 584.76 597.22 602.51 612.26 633.88 eigval : 636.98 648.07 724.31 731.81 742.50 746.32 eigval : 761.80 764.14 767.01 768.98 770.65 789.77 eigval : 803.96 804.33 804.96 829.16 849.09 857.29 eigval : 857.92 865.46 871.10 872.53 873.27 886.47 eigval : 889.90 892.19 898.78 900.89 902.82 908.84 eigval : 909.54 911.48 922.04 924.21 924.85 928.92 eigval : 946.65 958.24 964.26 985.76 990.24 1004.71 eigval : 1010.72 1012.19 1033.98 1041.44 1047.06 1048.78 eigval : 1057.10 1066.05 1068.92 1069.13 1069.94 1072.87 eigval : 1074.62 1077.21 1089.82 1108.41 1121.67 1132.43 eigval : 1140.66 1142.74 1143.26 1144.28 1148.56 1167.54 eigval : 1172.86 1177.66 1179.59 1181.39 1185.17 1192.91 eigval : 1195.57 1198.55 1199.55 1202.62 1214.20 1224.32 eigval : 1227.48 1232.35 1233.12 1235.32 1235.91 1238.72 eigval : 1239.42 1241.21 1249.48 1250.57 1254.95 1260.51 eigval : 1261.94 1277.21 1297.41 1298.87 1302.37 1303.68 eigval : 1308.09 1324.75 1325.10 1327.56 1329.21 1337.45 eigval : 1337.90 1343.21 1344.03 1345.01 1350.31 1353.41 eigval : 1356.62 1357.36 1376.05 1387.10 1388.33 1423.19 eigval : 1431.37 1436.25 1441.72 1447.43 1453.07 1455.65 eigval : 1457.20 1457.96 1458.85 1461.62 1469.05 1483.81 eigval : 1486.40 1489.14 1490.29 1494.84 1499.74 1526.82 eigval : 1536.81 1538.56 1540.94 1558.44 1560.13 1590.38 eigval : 1602.97 1603.52 2041.38 2791.31 2795.58 2796.11 eigval : 2831.39 2849.61 2853.37 2856.70 2871.50 2873.32 eigval : 2880.43 2884.21 2890.92 2911.98 2924.95 2936.77 eigval : 2949.17 2960.71 2962.98 2963.41 2967.53 2970.34 eigval : 2990.19 2997.30 3003.07 3041.36 3043.11 3045.67 eigval : 3067.88 3074.31 3080.52 3081.75 3083.19 3086.78 eigval : 3088.48 3096.19 3097.35 3100.00 3105.52 3108.55 reduced masses (amu) 1: 20.53 2: 12.97 3: 18.22 4: 13.44 5: 21.50 6: 23.21 7: 12.57 8: 13.72 9: 13.99 10: 12.33 11: 13.11 12: 12.48 13: 19.57 14: 12.37 15: 12.23 16: 13.50 17: 17.79 18: 11.96 19: 11.32 20: 21.83 21: 13.35 22: 14.45 23: 22.22 24: 12.73 25: 14.90 26: 13.32 27: 16.94 28: 12.59 29: 14.43 30: 11.32 31: 11.37 32: 12.43 33: 14.68 34: 12.48 35: 14.77 36: 11.40 37: 10.75 38: 10.85 39: 13.42 40: 23.50 41: 19.39 42: 16.37 43: 11.57 44: 15.33 45: 9.73 46: 15.21 47: 19.49 48: 12.09 49: 11.28 50: 11.69 51: 9.71 52: 10.15 53: 10.08 54: 9.49 55: 22.40 56: 11.08 57: 9.92 58: 9.98 59: 9.96 60: 10.57 61: 10.21 62: 9.94 63: 11.30 64: 10.89 65: 11.22 66: 12.28 67: 12.20 68: 12.67 69: 15.04 70: 16.93 71: 12.61 72: 13.96 73: 14.66 74: 13.40 75: 11.36 76: 10.52 77: 10.45 78: 11.79 79: 21.87 80: 22.60 81: 11.60 82: 10.26 83: 10.57 84: 10.68 85: 10.64 86: 11.19 87: 10.52 88: 9.12 89: 9.96 90: 11.45 91: 10.87 92: 7.39 93: 7.28 94: 6.75 95: 4.11 96: 6.26 97: 11.34 98: 11.31 99: 11.39 100: 3.84 101: 5.80 102: 7.39 103: 5.36 104: 5.50 105: 3.85 106: 6.39 107: 3.98 108: 5.13 109: 6.30 110: 5.49 111: 9.12 112: 9.48 113: 9.82 114: 4.08 115: 3.96 116: 3.96 117: 8.63 118: 3.52 119: 3.41 120: 3.23 121: 9.32 122: 8.24 123: 8.43 124: 10.66 125: 10.58 126: 7.26 127: 7.36 128: 7.48 129: 9.12 130: 8.42 131: 7.66 132: 8.93 133: 6.83 134: 7.66 135: 7.23 136: 6.78 137: 9.25 138: 6.73 139: 9.06 140: 7.63 141: 7.80 142: 7.19 143: 6.97 144: 7.72 145: 5.37 146: 8.51 147: 6.12 148: 5.77 149: 6.55 150: 4.36 151: 6.09 152: 3.24 153: 4.18 154: 4.31 155: 4.51 156: 7.28 157: 7.29 158: 7.56 159: 8.15 160: 6.03 161: 4.50 162: 5.26 163: 4.57 164: 4.81 165: 4.47 166: 4.79 167: 4.51 168: 3.77 169: 4.78 170: 4.18 171: 4.84 172: 3.74 173: 4.21 174: 5.88 175: 4.35 176: 4.10 177: 10.69 178: 4.58 179: 8.25 180: 9.09 181: 3.99 182: 4.27 183: 4.26 184: 4.44 185: 5.82 186: 4.70 187: 9.40 188: 9.01 189: 6.52 190: 5.32 191: 4.68 192: 8.29 193: 9.83 194: 9.71 195: 10.54 196: 10.92 197: 10.99 198: 3.52 199: 9.21 200: 8.90 201: 9.01 202: 1.97 203: 2.05 204: 4.20 205: 3.41 206: 3.08 207: 1.95 208: 2.07 209: 2.32 210: 9.70 211: 10.63 212: 5.48 213: 6.05 214: 2.65 215: 2.01 216: 11.67 217: 11.81 218: 11.85 219: 11.83 220: 12.13 221: 12.18 222: 11.46 223: 11.47 224: 11.49 225: 14.01 226: 1.87 227: 1.86 228: 1.81 229: 1.72 230: 1.72 231: 1.51 232: 1.52 233: 1.73 234: 1.71 235: 1.65 236: 1.72 237: 1.73 238: 1.70 239: 1.67 240: 1.97 241: 1.50 242: 1.68 243: 1.70 244: 1.71 245: 1.72 246: 1.72 247: 1.82 248: 1.80 249: 1.68 250: 1.78 251: 1.78 252: 1.78 253: 1.75 254: 1.81 255: 1.76 256: 1.77 257: 1.88 258: 1.81 259: 1.81 260: 1.88 261: 1.88 262: 1.86 263: 1.88 264: 1.88 IR intensities (km·mol⁻¹) 1: 1.25 2: 0.86 3: 0.21 4: 0.96 5: 1.26 6: 0.53 7: 1.44 8: 0.08 9: 0.22 10: 0.08 11: 0.64 12: 0.43 13: 1.09 14: 0.11 15: 0.41 16: 0.49 17: 0.31 18: 3.61 19: 2.37 20: 3.35 21: 0.49 22: 1.52 23: 1.19 24: 0.44 25: 4.64 26: 14.75 27: 6.83 28: 0.51 29: 7.00 30: 0.67 31: 0.22 32: 0.42 33: 0.24 34: 0.57 35: 3.69 36: 1.31 37: 0.29 38: 1.84 39: 3.87 40: 7.47 41: 1.60 42: 0.82 43: 2.89 44: 3.03 45: 1.01 46: 12.55 47: 21.57 48: 6.43 49: 10.22 50: 21.53 51: 5.60 52: 1.79 53: 3.54 54: 3.68 55: 5.20 56: 10.39 57: 7.19 58: 3.02 59: 6.48 60: 1.82 61: 1.53 62: 7.33 63: 15.70 64: 4.45 65: 0.29 66: 12.91 67: 1.66 68: 11.03 69: 4.42 70: 10.46 71: 2.01 72: 42.31 73: 32.14 74: 8.49 75: 13.72 76: 15.10 77: 4.37 78: 17.29 79: 0.92 80: 7.61 81: 8.50 82: 10.81 83: 15.18 84: 8.08 85: 32.88 86: 3.39 87: 5.34 88: 4.15 89: 2.65 90: 68.81 91: 9.83 92: 87.18 93: 14.77 94: 8.73 95: 45.75 96: 47.31 97: 3.35 98: 2.45 99: 7.95 100: 12.04 101: 36.36 102: 31.23 103: 11.17 104: 27.93 105: 2.99 106: 9.77 107: 0.70 108: 2.02 109: 11.39 110: 6.19 111: 18.89 112: 30.99 113: 41.71 114: 1.27 115: 0.26 116: 0.72 117: 77.02 118: 0.68 119: 0.14 120: 0.54 121: 17.59 122: 32.61 123: 39.04 124:125.46 125: 5.93 126: 5.93 127: 3.73 128: 22.32 129: 10.24 130: 21.45 131: 10.64 132: 42.22 133: 33.27 134: 6.18 135: 19.32 136: 5.62 137: 44.11 138: 26.99 139: 76.50 140: 76.51 141: 24.09 142: 17.10 143: 53.63 144: 3.44 145: 1.39 146: 7.07 147: 2.82 148: 16.86 149: 58.04 150: 2.98 151: 40.70 152: 6.70 153: 6.09 154: 3.95 155: 6.53 156: 3.07 157: 12.92 158: 0.88 159: 2.28 160: 5.73 161: 15.12 162: 10.63 163: 22.24 164: 9.08 165: 6.17 166: 3.07 167: 11.03 168: 6.39 169: 18.04 170: 1.00 171: 21.89 172: 26.64 173: 4.76 174: 0.68 175: 3.04 176: 24.50 177: 0.90 178:129.00 179: 5.25 180: 39.60 181: 10.76 182: 6.91 183: 14.00 184: 55.39 185: 31.84 186: 2.01 187:120.21 188: 8.35 189: 14.66 190: 13.67 191: 7.21 192: 44.17 193: 32.64 194:190.45 195: 90.12 196: 13.04 197: 26.32 198: 1.95 199: 14.79 200: 54.62 201: 0.69 202: 3.11 203: 2.43 204: 61.48 205: 27.27 206: 48.28 207: 2.46 208: 7.28 209: 24.19 210:222.77 211: 73.35 212:315.31 213:219.67 214: 29.99 215: 5.41 216:171.98 217:200.45 218:320.88 219:340.12 220:180.97 221:289.92 222: 10.04 223: 2.27 224: 6.72 225:898.58 226: 43.25 227: 74.50 228: 84.97 229:318.99 230: 83.66 231:146.25 232:222.83 233: 90.69 234: 10.46 235:136.59 236:152.71 237:160.18 238: 47.26 239: 15.50 240: 29.68 241: 13.18 242: 27.69 243: 13.71 244: 25.67 245: 14.88 246: 20.30 247: 19.83 248: 38.80 249: 60.75 250: 67.34 251: 50.60 252: 53.60 253: 3.28 254: 42.77 255: 3.28 256: 3.36 257: 87.23 258: 25.55 259: 20.34 260: 27.92 261: 60.31 262: 33.76 263: 31.96 264: 31.73 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 258 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.77 -2.71460 ( 0.02%) -1.69631 ( 99.98%) -1.69649 2 14.12 -2.18431 ( 0.63%) -1.43117 ( 99.37%) -1.43593 3 16.51 -2.09167 ( 1.17%) -1.38484 ( 98.83%) -1.39314 4 19.16 -2.00345 ( 2.11%) -1.34071 ( 97.89%) -1.35469 5 24.29 -1.86284 ( 5.28%) -1.27034 ( 94.72%) -1.30163 6 33.47 -1.67325 ( 16.73%) -1.17540 ( 83.27%) -1.25868 7 41.52 -1.54598 ( 32.23%) -1.11160 ( 67.77%) -1.25158 8 45.63 -1.49026 ( 40.95%) -1.08363 ( 59.05%) -1.25016 9 50.16 -1.43441 ( 50.32%) -1.05559 ( 49.68%) -1.24621 10 57.26 -1.35644 ( 63.23%) -1.01639 ( 36.77%) -1.23141 11 69.25 -1.24466 ( 78.63%) -0.96006 ( 21.37%) -1.18384 12 71.99 -1.22186 ( 81.12%) -0.94856 ( 18.88%) -1.17027 13 77.05 -1.18208 ( 84.94%) -0.92845 ( 15.06%) -1.14387 14 79.96 -1.16037 ( 86.74%) -0.91747 ( 13.26%) -1.12816 15 86.56 -1.11396 ( 89.98%) -0.89395 ( 10.02%) -1.09192 16 95.15 -1.05883 ( 92.91%) -0.86594 ( 7.09%) -1.04516 17 103.83 -1.00807 ( 94.90%) -0.84007 ( 5.10%) -0.99950 18 118.24 -0.93290 ( 96.90%) -0.80158 ( 3.10%) -0.92883 19 126.07 -0.89598 ( 97.59%) -0.78257 ( 2.41%) -0.89324 20 136.57 -0.85014 ( 98.24%) -0.75888 ( 1.76%) -0.84853 21 145.00 -0.81598 ( 98.61%) -0.74113 ( 1.39%) -0.81494 22 151.07 -0.79270 ( 98.81%) -0.72899 ( 1.19%) -0.79195 23 155.87 -0.77500 ( 98.95%) -0.71973 ( 1.05%) -0.77442 24 157.22 -0.77013 ( 98.99%) -0.71717 ( 1.01%) -0.76959 25 163.72 -0.74728 ( 99.14%) -0.70517 ( 0.86%) -0.74691 26 171.34 -0.72173 ( 99.28%) -0.69168 ( 0.72%) -0.72151 27 194.21 -0.65214 ( 99.56%) -0.65457 ( 0.44%) -0.65215 28 198.72 -0.63950 ( 99.60%) -0.64777 ( 0.40%) -0.63953 29 213.41 -0.60057 ( 99.70%) -0.62665 ( 0.30%) -0.60065 30 222.93 -0.57696 ( 99.75%) -0.61371 ( 0.25%) -0.57705 31 229.18 -0.56211 ( 99.77%) -0.60552 ( 0.23%) -0.56221 32 232.98 -0.55332 ( 99.79%) -0.60065 ( 0.21%) -0.55342 33 250.13 -0.51569 ( 99.84%) -0.57961 ( 0.16%) -0.51579 34 257.65 -0.50019 ( 99.86%) -0.57084 ( 0.14%) -0.50029 35 261.08 -0.49330 ( 99.87%) -0.56692 ( 0.13%) -0.49340 36 273.55 -0.46919 ( 99.89%) -0.55310 ( 0.11%) -0.46928 37 283.59 -0.45077 ( 99.90%) -0.54242 ( 0.10%) -0.45086 38 290.46 -0.43867 ( 99.91%) -0.53533 ( 0.09%) -0.43875 39 297.60 -0.42646 ( 99.92%) -0.52813 ( 0.08%) -0.42654 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.104E+21 25384.153 157.014 159.382 ROT 0.559E+08 888.752 2.981 38.431 INT 0.582E+28 26272.905 159.994 197.813 TR 0.193E+29 1481.254 4.968 45.646 TOT 27754.1589 164.9626 243.4593 1018.6335 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.442291E-01 0.736784E+00 0.115675E+00 0.621109E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -133.699746540718 Eh :: ::.................................................:: :: total energy -134.320855240643 Eh :: :: zero point energy 0.692554978674 Eh :: :: G(RRHO) w/o ZPVE -0.071446278750 Eh :: :: G(RRHO) contrib. 0.621108699924 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -134.320855240643 Eh | | TOTAL ENTHALPY -133.584071194511 Eh | | TOTAL FREE ENERGY -133.699746540718 Eh | | GRADIENT NORM 0.000483822640 Eh/α | | HOMO-LUMO GAP 0.264419608699 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:18.113 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 25.740 sec * cpu-time: 0 d, 0 h, 3 min, 21.802 sec * ratio c/w: 7.840 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.073 sec * cpu-time: 0 d, 0 h, 0 min, 0.553 sec * ratio c/w: 7.540 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.414 sec * cpu-time: 0 d, 0 h, 0 min, 35.282 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.103 sec * cpu-time: 0 d, 0 h, 2 min, 44.954 sec * ratio c/w: 7.817 speedup