----------------------------------------------------------- | ===================== | | 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 12:33:59.416 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 144 : : # electrons 257 : : 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 -138.7732069 -0.138773E+03 0.628E+00 1.00 0.0 T 2 -137.8211255 0.952081E+00 0.680E+00 0.01 1.0 T 3 -140.3191667 -0.249804E+01 0.314E+00 0.69 1.0 T 4 -140.3832099 -0.640432E-01 0.192E+00 0.93 1.0 T 5 -140.2688339 0.114376E+00 0.175E+00 0.13 1.0 T 6 -140.3855710 -0.116737E+00 0.124E+00 0.71 1.0 T 7 -140.3957208 -0.101498E-01 0.587E-01 0.73 1.0 T 8 -140.4057095 -0.998868E-02 0.275E-01 0.61 1.0 T 9 -140.4068010 -0.109142E-02 0.108E-01 0.47 1.0 T 10 -140.4067839 0.170757E-04 0.635E-02 0.46 1.0 T 11 -140.4068747 -0.908294E-04 0.400E-02 0.40 1.0 T 12 -140.4069167 -0.420156E-04 0.266E-02 0.40 1.0 T 13 -140.4069224 -0.565345E-05 0.108E-02 0.40 1.0 T 14 -140.4069246 -0.226451E-05 0.625E-03 0.40 1.7 T 15 -140.4069261 -0.141849E-05 0.234E-03 0.40 4.5 T 16 -140.4069261 -0.565812E-07 0.150E-03 0.40 6.9 T 17 -140.4069261 -0.325621E-07 0.126E-03 0.40 8.3 T 18 -140.4069262 -0.587207E-07 0.349E-04 0.40 29.8 T 19 -140.4069262 -0.232347E-08 0.119E-04 0.40 87.7 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7221087 -19.6496 ... ... ... ... 123 2.0000 -0.4167791 -11.3411 124 2.0000 -0.4088166 -11.1245 125 2.0000 -0.4012881 -10.9196 126 2.0000 -0.3929253 -10.6920 127 2.0000 -0.3912861 -10.6474 128 2.0000 -0.3900604 -10.6141 129 0.9996 -0.3444027 -9.3717 (HOMO) 130 0.0004 -0.3297321 -8.9725 (LUMO) 131 0.0000 -0.3254374 -8.8556 132 0.0000 -0.3231032 -8.7921 133 -0.3085541 -8.3962 134 -0.2855629 -7.7706 ... ... ... 250 1.7032064 46.3466 ------------------------------------------------------------- HL-Gap 0.0146706 Eh 0.3992 eV Fermi-level -0.3520860 Eh -9.5807 eV SCC (total) 0 d, 0 h, 0 min, 0.485 sec SCC setup ... 0 min, 0.007 sec ( 1.475%) Dispersion ... 0 min, 0.008 sec ( 1.559%) classical contributions ... 0 min, 0.001 sec ( 0.155%) integral evaluation ... 0 min, 0.063 sec ( 13.010%) iterations ... 0 min, 0.361 sec ( 74.401%) molecular gradient ... 0 min, 0.044 sec ( 9.083%) printout ... 0 min, 0.001 sec ( 0.303%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.426363912738 Eh :: :: total w/o Gsasa/hb -138.383990418832 Eh :: :: gradient norm 0.084204874894 Eh/a0 :: :: HOMO-LUMO gap 0.399208309820 eV :: ::.................................................:: :: SCC energy -140.406926209862 Eh :: :: -> isotropic ES 0.183380587753 Eh :: :: -> anisotropic ES -0.001728074268 Eh :: :: -> anisotropic XC 0.110941283307 Eh :: :: -> dispersion -0.140436920395 Eh :: :: -> Gsolv -0.098258501800 Eh :: :: -> Gelec -0.055885007894 Eh :: :: -> Gsasa -0.046897373778 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.972707307321 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999950 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : 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 9.9470195501698781E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010155 0.010278 0.010457 0.010501 0.010646 0.010790 0.010945 0.011040 0.011129 0.011414 Highest eigenvalues 2.068205 2.070873 2.073345 2.135117 2.138071 2.141245 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.4069262 -0.140407E+03 0.704E-05 0.40 0.0 T 2 -140.4069262 0.395630E-10 0.104E-04 0.40 100.6 T 3 -140.4069262 -0.160640E-09 0.339E-05 0.40 307.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.042 sec * total energy : -138.4263639 Eh change -0.5376535E-09 Eh gradient norm : 0.0842049 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3744702 α lambda -0.1954636E-01 maximum displ.: 0.1174739 α in ANC's #142, #47, #69, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.5183210 -0.140518E+03 0.158E-01 0.37 0.0 T 2 -140.5180460 0.274950E-03 0.160E-01 0.47 1.0 T 3 -140.5186094 -0.563403E-03 0.872E-02 0.39 1.0 T 4 -140.5186275 -0.180226E-04 0.538E-02 0.40 1.0 T 5 -140.5186719 -0.444402E-04 0.246E-02 0.41 1.0 T 6 -140.5186839 -0.120176E-04 0.552E-03 0.41 1.9 T 7 -140.5186843 -0.366274E-06 0.494E-03 0.41 2.1 T 8 -140.5186844 -0.107040E-06 0.175E-03 0.41 6.0 T 9 -140.5186844 -0.423321E-07 0.118E-03 0.41 8.8 T 10 -140.5186845 -0.234248E-07 0.500E-04 0.41 20.9 T 11 -140.5186845 -0.227899E-08 0.275E-04 0.41 37.9 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.038 sec * total energy : -138.4396837 Eh change -0.1331979E-01 Eh gradient norm : 0.0288852 Eh/α predicted -0.1114563E-01 ( -16.32%) displ. norm : 0.3918693 α lambda -0.6004313E-02 maximum displ.: 0.1257497 α in ANC's #18, #47, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.5773410 -0.140577E+03 0.128E-01 0.37 0.0 T 2 -140.5771364 0.204603E-03 0.158E-01 0.46 1.0 T 3 -140.5775598 -0.423393E-03 0.523E-02 0.41 1.0 T 4 -140.5775566 0.319240E-05 0.453E-02 0.41 1.0 T 5 -140.5775673 -0.106930E-04 0.188E-02 0.41 1.0 T 6 -140.5775732 -0.587890E-05 0.475E-03 0.41 2.2 T 7 -140.5775733 -0.154365E-06 0.336E-03 0.41 3.1 T 8 -140.5775733 -0.212103E-07 0.192E-03 0.41 5.4 T 9 -140.5775734 -0.571099E-07 0.636E-04 0.41 16.4 T 10 -140.5775734 -0.710102E-08 0.385E-04 0.41 27.1 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.037 sec * total energy : -138.4433849 Eh change -0.3701230E-02 Eh gradient norm : 0.0101889 Eh/α predicted -0.3466550E-02 ( -6.34%) displ. norm : 0.3647929 α lambda -0.1962332E-02 maximum displ.: 0.1573458 α in ANC's #18, #22, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.5864135 -0.140586E+03 0.851E-02 0.39 0.0 T 2 -140.5863361 0.774030E-04 0.107E-01 0.44 1.0 T 3 -140.5864945 -0.158408E-03 0.408E-02 0.41 1.0 T 4 -140.5864847 0.981962E-05 0.351E-02 0.41 1.0 T 5 -140.5864982 -0.135297E-04 0.106E-02 0.42 1.0 T 6 -140.5865003 -0.205992E-05 0.421E-03 0.41 2.5 T 7 -140.5865004 -0.132091E-06 0.188E-03 0.42 5.6 T 8 -140.5865004 -0.353708E-09 0.955E-04 0.42 10.9 T 9 -140.5865004 -0.148881E-07 0.684E-04 0.42 15.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.038 sec * total energy : -138.4446679 Eh change -0.1283011E-02 Eh gradient norm : 0.0114062 Eh/α predicted -0.1111805E-02 ( -13.34%) displ. norm : 0.4426781 α lambda -0.1552995E-02 maximum displ.: 0.2209654 α in ANC's #18, #10, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.5847100 -0.140585E+03 0.948E-02 0.39 0.0 T 2 -140.5846944 0.156328E-04 0.102E-01 0.42 1.0 T 3 -140.5847522 -0.578698E-04 0.408E-02 0.40 1.0 T 4 -140.5847491 0.315537E-05 0.342E-02 0.40 1.0 T 5 -140.5847575 -0.845158E-05 0.899E-03 0.40 1.2 T 6 -140.5847585 -0.981611E-06 0.261E-03 0.40 4.0 T 7 -140.5847585 -0.219609E-07 0.240E-03 0.40 4.3 T 8 -140.5847586 -0.286092E-07 0.878E-04 0.40 11.9 T 9 -140.5847586 -0.630897E-08 0.639E-04 0.40 16.3 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.038 sec * total energy : -138.4456264 Eh change -0.9584517E-03 Eh gradient norm : 0.0092759 Eh/α predicted -0.9287080E-03 ( -3.10%) displ. norm : 0.3567004 α lambda -0.8210556E-03 maximum displ.: 0.1706790 α in ANC's #18, #5, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.5796740 -0.140580E+03 0.550E-02 0.40 0.0 T 2 -140.5796772 -0.322425E-05 0.447E-02 0.41 1.0 T 3 -140.5796836 -0.636774E-05 0.331E-02 0.41 1.0 T 4 -140.5796831 0.476946E-06 0.145E-02 0.41 1.0 T 5 -140.5796868 -0.366491E-05 0.865E-03 0.41 1.2 T 6 -140.5796871 -0.297142E-06 0.122E-03 0.41 8.6 T 7 -140.5796871 -0.234303E-07 0.102E-03 0.41 10.3 T 8 -140.5796871 -0.147147E-07 0.584E-04 0.41 17.9 T 9 -140.5796871 -0.102770E-08 0.310E-04 0.41 33.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.030 sec * total energy : -138.4462463 Eh change -0.6198670E-03 Eh gradient norm : 0.0069364 Eh/α predicted -0.4627836E-03 ( -25.34%) displ. norm : 0.4304276 α lambda -0.7543705E-03 maximum displ.: 0.1754204 α in ANC's #18, #5, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.5779787 -0.140578E+03 0.674E-02 0.42 0.0 T 2 -140.5779804 -0.176619E-05 0.624E-02 0.42 1.0 T 3 -140.5779901 -0.964798E-05 0.375E-02 0.42 1.0 T 4 -140.5779882 0.188199E-05 0.159E-02 0.42 1.0 T 5 -140.5779922 -0.397929E-05 0.748E-03 0.42 1.4 T 6 -140.5779925 -0.299883E-06 0.133E-03 0.42 7.8 T 7 -140.5779925 -0.415554E-07 0.835E-04 0.42 12.5 T 8 -140.5779925 -0.105047E-07 0.641E-04 0.42 16.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.036 sec * total energy : -138.4468023 Eh change -0.5560348E-03 Eh gradient norm : 0.0051980 Eh/α predicted -0.4470733E-03 ( -19.60%) displ. norm : 0.4227467 α lambda -0.5078955E-03 maximum displ.: 0.1741855 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.5793212 -0.140579E+03 0.645E-02 0.43 0.0 T 2 -140.5793168 0.438233E-05 0.662E-02 0.43 1.0 T 3 -140.5793321 -0.152410E-04 0.325E-02 0.43 1.0 T 4 -140.5793302 0.191709E-05 0.260E-02 0.43 1.0 T 5 -140.5793341 -0.394139E-05 0.355E-03 0.43 2.9 T 6 -140.5793345 -0.384990E-06 0.155E-03 0.43 6.7 T 7 -140.5793345 -0.297755E-07 0.121E-03 0.43 8.6 T 8 -140.5793345 -0.584768E-08 0.437E-04 0.43 23.9 T 9 -140.5793345 -0.235789E-08 0.237E-04 0.43 44.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.036 sec * total energy : -138.4471782 Eh change -0.3758586E-03 Eh gradient norm : 0.0052513 Eh/α predicted -0.2993410E-03 ( -20.36%) displ. norm : 0.3890247 α lambda -0.4214782E-03 maximum displ.: 0.1745661 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.5829673 -0.140583E+03 0.615E-02 0.44 0.0 T 2 -140.5829642 0.310958E-05 0.559E-02 0.45 1.0 T 3 -140.5829752 -0.109967E-04 0.314E-02 0.44 1.0 T 4 -140.5829754 -0.278674E-06 0.159E-02 0.44 1.0 T 5 -140.5829776 -0.218962E-05 0.316E-03 0.44 3.3 T 6 -140.5829778 -0.190907E-06 0.105E-03 0.44 9.9 T 7 -140.5829778 -0.204614E-07 0.965E-04 0.44 10.8 T 8 -140.5829778 -0.443461E-08 0.354E-04 0.44 29.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.038 sec * total energy : -138.4474918 Eh change -0.3136743E-03 Eh gradient norm : 0.0043822 Eh/α predicted -0.2426343E-03 ( -22.65%) displ. norm : 0.4656819 α lambda -0.4360572E-03 maximum displ.: 0.2113239 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.5839634 -0.140584E+03 0.802E-02 0.44 0.0 T 2 -140.5839340 0.293344E-04 0.952E-02 0.46 1.0 T 3 -140.5839807 -0.466724E-04 0.401E-02 0.45 1.0 T 4 -140.5839802 0.488146E-06 0.371E-02 0.45 1.0 T 5 -140.5839843 -0.408902E-05 0.552E-03 0.45 1.9 T 6 -140.5839847 -0.363856E-06 0.241E-03 0.45 4.3 T 7 -140.5839847 -0.118148E-07 0.111E-03 0.45 9.4 T 8 -140.5839847 -0.122212E-07 0.362E-04 0.45 28.8 T 9 -140.5839847 -0.348552E-08 0.257E-04 0.45 40.5 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.038 sec * total energy : -138.4478160 Eh change -0.3241700E-03 Eh gradient norm : 0.0059235 Eh/α predicted -0.2653109E-03 ( -18.16%) displ. norm : 0.4684568 α lambda -0.4702402E-03 maximum displ.: 0.2233498 α in ANC's #8, #5, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.5854489 -0.140585E+03 0.789E-02 0.45 0.0 T 2 -140.5854398 0.909900E-05 0.695E-02 0.46 1.0 T 3 -140.5854539 -0.141016E-04 0.455E-02 0.45 1.0 T 4 -140.5854565 -0.252011E-05 0.383E-02 0.46 1.0 T 5 -140.5854614 -0.489553E-05 0.453E-03 0.46 2.3 T 6 -140.5854616 -0.279091E-06 0.182E-03 0.46 5.7 T 7 -140.5854616 0.588705E-08 0.149E-03 0.46 7.0 T 8 -140.5854616 -0.176007E-07 0.327E-04 0.46 31.9 T 9 -140.5854616 -0.158414E-08 0.151E-04 0.46 69.0 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.037 sec * total energy : -138.4481831 Eh change -0.3670849E-03 Eh gradient norm : 0.0053574 Eh/α predicted -0.2867345E-03 ( -21.89%) displ. norm : 0.5341217 α lambda -0.4704010E-03 maximum displ.: 0.2707493 α in ANC's #8, #5, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.5839857 -0.140584E+03 0.929E-02 0.46 0.0 T 2 -140.5839728 0.129478E-04 0.881E-02 0.47 1.0 T 3 -140.5839919 -0.191318E-04 0.546E-02 0.46 1.0 T 4 -140.5839942 -0.231407E-05 0.434E-02 0.46 1.0 T 5 -140.5839999 -0.568406E-05 0.594E-03 0.46 1.8 T 6 -140.5840003 -0.393564E-06 0.229E-03 0.46 4.6 T 7 -140.5840003 0.501416E-09 0.163E-03 0.46 6.4 T 8 -140.5840003 -0.183534E-07 0.427E-04 0.46 24.4 T 9 -140.5840003 -0.249631E-08 0.168E-04 0.46 61.9 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.037 sec * total energy : -138.4485708 Eh change -0.3877561E-03 Eh gradient norm : 0.0056534 Eh/α predicted -0.3023037E-03 ( -22.04%) displ. norm : 0.5228519 α lambda -0.4880181E-03 maximum displ.: 0.2751922 α in ANC's #8, #5, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.5831588 -0.140583E+03 0.928E-02 0.47 0.0 T 2 -140.5831534 0.545944E-05 0.781E-02 0.46 1.0 T 3 -140.5831605 -0.718837E-05 0.582E-02 0.47 1.0 T 4 -140.5831648 -0.426006E-05 0.374E-02 0.46 1.0 T 5 -140.5831703 -0.545942E-05 0.443E-03 0.47 2.4 T 6 -140.5831706 -0.323478E-06 0.185E-03 0.47 5.6 T 7 -140.5831706 -0.574863E-08 0.145E-03 0.47 7.2 T 8 -140.5831706 -0.118941E-07 0.285E-04 0.47 36.6 T 9 -140.5831706 -0.202596E-08 0.127E-04 0.47 82.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.039 sec * total energy : -138.4489484 Eh change -0.3775216E-03 Eh gradient norm : 0.0058039 Eh/α predicted -0.3107153E-03 ( -17.70%) displ. norm : 0.4642340 α lambda -0.3711263E-03 maximum displ.: 0.2541827 α in ANC's #8, #5, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.5831890 -0.140583E+03 0.855E-02 0.47 0.0 T 2 -140.5831838 0.522910E-05 0.745E-02 0.47 1.0 T 3 -140.5831923 -0.845642E-05 0.519E-02 0.47 1.0 T 4 -140.5831943 -0.201715E-05 0.358E-02 0.47 1.0 T 5 -140.5831990 -0.467691E-05 0.312E-03 0.47 3.3 T 6 -140.5831991 -0.170623E-06 0.123E-03 0.47 8.5 T 7 -140.5831991 -0.823678E-08 0.105E-03 0.47 10.0 T 8 -140.5831991 -0.868960E-08 0.376E-04 0.47 27.7 T 9 -140.5831991 -0.177667E-08 0.150E-04 0.47 69.3 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.038 sec * total energy : -138.4492257 Eh change -0.2773122E-03 Eh gradient norm : 0.0048830 Eh/α predicted -0.2255549E-03 ( -18.66%) displ. norm : 0.3816777 α lambda -0.2624331E-03 maximum displ.: 0.2136910 α in ANC's #8, #5, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.5845567 -0.140585E+03 0.711E-02 0.47 0.0 T 2 -140.5845553 0.145183E-05 0.582E-02 0.47 1.0 T 3 -140.5845592 -0.393367E-05 0.445E-02 0.47 1.0 T 4 -140.5845612 -0.204347E-05 0.255E-02 0.47 1.0 T 5 -140.5845648 -0.359620E-05 0.439E-03 0.47 2.4 T 6 -140.5845651 -0.251239E-06 0.108E-03 0.47 9.6 T 7 -140.5845651 0.295316E-08 0.818E-04 0.47 12.8 T 8 -140.5845651 -0.142949E-07 0.659E-04 0.47 15.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.040 sec * total energy : -138.4494129 Eh change -0.1872087E-03 Eh gradient norm : 0.0044806 Eh/α predicted -0.1503347E-03 ( -19.70%) displ. norm : 0.3079639 α lambda -0.1851033E-03 maximum displ.: 0.1714501 α in ANC's #8, #6, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.5867886 -0.140587E+03 0.599E-02 0.47 0.0 T 2 -140.5867875 0.112548E-05 0.490E-02 0.47 1.0 T 3 -140.5867915 -0.402352E-05 0.347E-02 0.47 1.0 T 4 -140.5867927 -0.121695E-05 0.213E-02 0.47 1.0 T 5 -140.5867945 -0.181179E-05 0.230E-03 0.47 4.5 T 6 -140.5867946 -0.852930E-07 0.141E-03 0.47 7.4 T 7 -140.5867946 -0.305799E-07 0.101E-03 0.47 10.3 T 8 -140.5867946 -0.327054E-08 0.415E-04 0.47 25.1 T 9 -140.5867946 -0.188066E-08 0.140E-04 0.47 74.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.033 sec * total energy : -138.4495365 Eh change -0.1236389E-03 Eh gradient norm : 0.0041448 Eh/α predicted -0.1013302E-03 ( -18.04%) displ. norm : 0.2504381 α lambda -0.1297320E-03 maximum displ.: 0.1329027 α in ANC's #8, #6, #19, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.5871140 -0.140587E+03 0.469E-02 0.47 0.0 T 2 -140.5871115 0.248891E-05 0.391E-02 0.48 1.0 T 3 -140.5871156 -0.402871E-05 0.300E-02 0.47 1.0 T 4 -140.5871170 -0.140067E-05 0.227E-02 0.47 1.0 T 5 -140.5871193 -0.233234E-05 0.191E-03 0.47 5.5 T 6 -140.5871194 -0.116438E-06 0.109E-03 0.47 9.6 T 7 -140.5871194 -0.889048E-08 0.960E-04 0.47 10.9 T 8 -140.5871194 -0.265840E-08 0.255E-04 0.47 40.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.032 sec * total energy : -138.4496211 Eh change -0.8454653E-04 Eh gradient norm : 0.0029759 Eh/α predicted -0.6893605E-04 ( -18.46%) displ. norm : 0.1800879 α lambda -0.9703602E-04 maximum displ.: 0.0675469 α in ANC's #8, #6, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.5888723 -0.140589E+03 0.330E-02 0.47 0.0 T 2 -140.5888718 0.420733E-06 0.288E-02 0.47 1.0 T 3 -140.5888735 -0.167268E-05 0.194E-02 0.47 1.0 T 4 -140.5888733 0.189916E-06 0.962E-03 0.47 1.1 T 5 -140.5888742 -0.872783E-06 0.114E-03 0.47 9.1 T 6 -140.5888742 -0.227354E-07 0.689E-04 0.47 15.1 T 7 -140.5888742 -0.104045E-07 0.483E-04 0.47 21.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -138.4496847 Eh change -0.6367943E-04 Eh gradient norm : 0.0028940 Eh/α predicted -0.5009282E-04 ( -21.34%) displ. norm : 0.1949509 α lambda -0.8429083E-04 maximum displ.: 0.0837697 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.5865346 -0.140587E+03 0.369E-02 0.47 0.0 T 2 -140.5865345 0.885027E-07 0.268E-02 0.47 1.0 T 3 -140.5865335 0.965071E-06 0.276E-02 0.47 1.0 T 4 -140.5865357 -0.218618E-05 0.134E-02 0.47 1.0 T 5 -140.5865369 -0.114850E-05 0.184E-03 0.47 5.7 T 6 -140.5865369 -0.625604E-07 0.850E-04 0.47 12.3 T 7 -140.5865369 -0.645775E-08 0.583E-04 0.47 17.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.035 sec * total energy : -138.4497372 Eh change -0.5249078E-04 Eh gradient norm : 0.0028600 Eh/α predicted -0.4374855E-04 ( -16.65%) displ. norm : 0.1471991 α lambda -0.6770164E-04 maximum displ.: 0.0625259 α in ANC's #11, #5, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.5869410 -0.140587E+03 0.282E-02 0.47 0.0 T 2 -140.5869387 0.226265E-05 0.255E-02 0.47 1.0 T 3 -140.5869407 -0.197028E-05 0.212E-02 0.47 1.0 T 4 -140.5869416 -0.857148E-06 0.788E-03 0.47 1.3 T 5 -140.5869427 -0.111843E-05 0.170E-03 0.47 6.1 T 6 -140.5869427 -0.358509E-07 0.906E-04 0.47 11.5 T 7 -140.5869427 -0.600821E-08 0.278E-04 0.47 37.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.036 sec * total energy : -138.4497807 Eh change -0.4348862E-04 Eh gradient norm : 0.0024614 Eh/α predicted -0.3459011E-04 ( -20.46%) displ. norm : 0.1367540 α lambda -0.5121596E-04 maximum displ.: 0.0555956 α in ANC's #6, #9, #15, ... * RMSD in coord.: 0.5545894 α energy gain -0.2341681E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9401876908520870E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010066 0.010106 0.010280 0.010333 0.010491 0.010855 0.011006 0.011055 0.011236 0.011345 0.011520 Highest eigenvalues 2.158399 2.159486 2.166527 2.253525 2.257449 2.259395 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.5861772 -0.140586E+03 0.266E-02 0.47 0.0 T 2 -140.5861747 0.252293E-05 0.230E-02 0.46 1.0 T 3 -140.5861760 -0.132882E-05 0.203E-02 0.47 1.0 T 4 -140.5861778 -0.174534E-05 0.655E-03 0.47 1.6 T 5 -140.5861789 -0.111542E-05 0.122E-03 0.47 8.5 T 6 -140.5861789 -0.223863E-07 0.720E-04 0.47 14.5 T 7 -140.5861789 -0.368456E-08 0.293E-04 0.47 35.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.039 sec * total energy : -138.4498175 Eh change -0.3674976E-04 Eh gradient norm : 0.0022673 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0326069 α lambda -0.2359368E-04 maximum displ.: 0.0145932 α in ANC's #6, #20, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.5870228 -0.140587E+03 0.809E-03 0.47 0.0 T 2 -140.5870226 0.124386E-06 0.940E-03 0.47 1.1 T 3 -140.5870229 -0.266539E-06 0.414E-03 0.47 2.5 T 4 -140.5870229 0.164832E-07 0.328E-03 0.47 3.2 T 5 -140.5870229 -0.448961E-07 0.650E-04 0.47 16.0 T 6 -140.5870229 -0.404336E-08 0.220E-04 0.47 47.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.042 sec * total energy : -138.4498368 Eh change -0.1931033E-04 Eh gradient norm : 0.0010707 Eh/α predicted -0.1182212E-04 ( -38.78%) displ. norm : 0.1460643 α lambda -0.4268059E-04 maximum displ.: 0.0720404 α in ANC's #6, #20, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.5883245 -0.140588E+03 0.315E-02 0.46 0.0 T 2 -140.5883231 0.140172E-05 0.333E-02 0.47 1.0 T 3 -140.5883257 -0.254573E-05 0.169E-02 0.46 1.0 T 4 -140.5883254 0.229868E-06 0.122E-02 0.47 1.0 T 5 -140.5883262 -0.740507E-06 0.138E-03 0.47 7.5 T 6 -140.5883262 -0.208955E-07 0.752E-04 0.47 13.9 T 7 -140.5883262 -0.727164E-08 0.568E-04 0.47 18.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.035 sec * total energy : -138.4498661 Eh change -0.2930382E-04 Eh gradient norm : 0.0027294 Eh/α predicted -0.2154284E-04 ( -26.48%) displ. norm : 0.0350139 α lambda -0.1377416E-04 maximum displ.: 0.0208526 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.5878439 -0.140588E+03 0.645E-03 0.46 0.0 T 2 -140.5878438 0.499349E-07 0.597E-03 0.47 1.7 T 3 -140.5878439 -0.100019E-06 0.402E-03 0.46 2.6 T 4 -140.5878439 -0.118421E-07 0.277E-03 0.46 3.8 T 5 -140.5878439 -0.355277E-07 0.359E-04 0.46 29.1 T 6 -140.5878440 -0.265263E-08 0.105E-04 0.46 98.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -138.4498784 Eh change -0.1230579E-04 Eh gradient norm : 0.0019643 Eh/α predicted -0.6896714E-05 ( -43.96%) displ. norm : 0.1887970 α lambda -0.4177615E-04 maximum displ.: 0.1084414 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.5860142 -0.140586E+03 0.327E-02 0.46 0.0 T 2 -140.5860142 0.243095E-07 0.237E-02 0.46 1.0 T 3 -140.5860124 0.184982E-05 0.255E-02 0.46 1.0 T 4 -140.5860158 -0.343905E-05 0.105E-02 0.46 1.0 T 5 -140.5860165 -0.731579E-06 0.337E-03 0.46 3.1 T 6 -140.5860166 -0.117585E-06 0.586E-04 0.46 17.8 T 7 -140.5860166 -0.115352E-08 0.630E-04 0.46 16.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.034 sec * total energy : -138.4499129 Eh change -0.3451450E-04 Eh gradient norm : 0.0023179 Eh/α predicted -0.2129287E-04 ( -38.31%) displ. norm : 0.0782654 α lambda -0.1481086E-04 maximum displ.: 0.0455167 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.5862158 -0.140586E+03 0.125E-02 0.46 0.0 T 2 -140.5862157 0.172691E-06 0.108E-02 0.46 1.0 T 3 -140.5862158 -0.172930E-06 0.771E-03 0.46 1.4 T 4 -140.5862160 -0.118221E-06 0.388E-03 0.46 2.7 T 5 -140.5862160 -0.844387E-07 0.334E-04 0.46 31.2 T 6 -140.5862160 -0.124572E-08 0.306E-04 0.46 34.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.036 sec * total energy : -138.4499264 Eh change -0.1347857E-04 Eh gradient norm : 0.0019441 Eh/α predicted -0.7454137E-05 ( -44.70%) displ. norm : 0.2504368 α lambda -0.3427465E-04 maximum displ.: 0.1443811 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.5874218 -0.140587E+03 0.371E-02 0.46 0.0 T 2 -140.5874212 0.637782E-06 0.285E-02 0.46 1.0 T 3 -140.5874206 0.590227E-06 0.272E-02 0.46 1.0 T 4 -140.5874229 -0.226716E-05 0.919E-03 0.46 1.1 T 5 -140.5874233 -0.459323E-06 0.128E-03 0.46 8.2 T 6 -140.5874233 -0.137514E-07 0.820E-04 0.46 12.7 T 7 -140.5874233 -0.267883E-08 0.536E-04 0.46 19.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -138.4499657 Eh change -0.3928914E-04 Eh gradient norm : 0.0007181 Eh/α predicted -0.1762263E-04 ( -55.15%) displ. norm : 0.2846298 α lambda -0.2821008E-04 maximum displ.: 0.1656003 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.5875254 -0.140588E+03 0.395E-02 0.46 0.0 T 2 -140.5875253 0.102053E-06 0.279E-02 0.46 1.0 T 3 -140.5875229 0.239478E-05 0.334E-02 0.46 1.0 T 4 -140.5875264 -0.349624E-05 0.653E-03 0.46 1.6 T 5 -140.5875269 -0.522548E-06 0.157E-03 0.46 6.6 T 6 -140.5875269 -0.207979E-07 0.735E-04 0.46 14.2 T 7 -140.5875269 -0.217366E-08 0.604E-04 0.46 17.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.036 sec * total energy : -138.4500017 Eh change -0.3601716E-04 Eh gradient norm : 0.0011014 Eh/α predicted -0.1461542E-04 ( -59.42%) displ. norm : 0.3517109 α lambda -0.3486154E-04 maximum displ.: 0.2038974 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.5873541 -0.140587E+03 0.465E-02 0.46 0.0 T 2 -140.5873540 0.139814E-06 0.356E-02 0.46 1.0 T 3 -140.5873532 0.713205E-06 0.361E-02 0.46 1.0 T 4 -140.5873554 -0.218056E-05 0.777E-03 0.46 1.3 T 5 -140.5873565 -0.108969E-05 0.195E-03 0.46 5.3 T 6 -140.5873566 -0.318251E-07 0.803E-04 0.46 13.0 T 7 -140.5873566 -0.133946E-08 0.746E-04 0.46 14.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.044 sec * total energy : -138.4500468 Eh change -0.4506273E-04 Eh gradient norm : 0.0011595 Eh/α predicted -0.1838991E-04 ( -59.19%) displ. norm : 0.4831799 α lambda -0.4623777E-04 maximum displ.: 0.2787615 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.5866243 -0.140587E+03 0.630E-02 0.46 0.0 T 2 -140.5866246 -0.303711E-06 0.474E-02 0.46 1.0 T 3 -140.5866240 0.594367E-06 0.468E-02 0.46 1.0 T 4 -140.5866266 -0.261212E-05 0.124E-02 0.46 1.0 T 5 -140.5866291 -0.248795E-05 0.288E-03 0.46 3.6 T 6 -140.5866292 -0.119304E-06 0.107E-03 0.46 9.8 T 7 -140.5866292 -0.326003E-08 0.102E-03 0.46 10.3 T 8 -140.5866292 -0.423751E-08 0.402E-04 0.46 25.9 T 9 -140.5866292 -0.362255E-08 0.187E-04 0.46 55.7 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.042 sec * total energy : -138.4500997 Eh change -0.5290695E-04 Eh gradient norm : 0.0012133 Eh/α predicted -0.2551832E-04 ( -51.77%) displ. norm : 0.4958107 α lambda -0.4002170E-04 maximum displ.: 0.2841558 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.5860169 -0.140586E+03 0.636E-02 0.46 0.0 T 2 -140.5860163 0.603101E-06 0.527E-02 0.46 1.0 T 3 -140.5860180 -0.178670E-05 0.436E-02 0.46 1.0 T 4 -140.5860193 -0.125084E-05 0.165E-02 0.46 1.0 T 5 -140.5860218 -0.250195E-05 0.221E-03 0.46 4.7 T 6 -140.5860220 -0.167658E-06 0.106E-03 0.46 9.8 T 7 -140.5860220 -0.661595E-08 0.909E-04 0.46 11.5 T 8 -140.5860220 -0.394274E-08 0.470E-04 0.46 22.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.043 sec * total energy : -138.4501399 Eh change -0.4018765E-04 Eh gradient norm : 0.0014532 Eh/α predicted -0.2220093E-04 ( -44.76%) displ. norm : 0.3269153 α lambda -0.2441508E-04 maximum displ.: 0.1827001 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.5869242 -0.140587E+03 0.433E-02 0.46 0.0 T 2 -140.5869235 0.648947E-06 0.386E-02 0.46 1.0 T 3 -140.5869257 -0.219950E-05 0.276E-02 0.47 1.0 T 4 -140.5869257 -0.319785E-07 0.116E-02 0.46 1.0 T 5 -140.5869272 -0.148622E-05 0.275E-03 0.46 3.8 T 6 -140.5869273 -0.901301E-07 0.894E-04 0.46 11.7 T 7 -140.5869273 -0.482734E-08 0.749E-04 0.46 13.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -138.4501656 Eh change -0.2576042E-04 Eh gradient norm : 0.0009110 Eh/α predicted -0.1279163E-04 ( -50.34%) displ. norm : 0.2849469 α lambda -0.1585088E-04 maximum displ.: 0.1589612 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.5867041 -0.140587E+03 0.362E-02 0.46 0.0 T 2 -140.5867045 -0.419425E-06 0.262E-02 0.46 1.0 T 3 -140.5867038 0.707265E-06 0.280E-02 0.47 1.0 T 4 -140.5867052 -0.141212E-05 0.690E-03 0.46 1.5 T 5 -140.5867059 -0.694159E-06 0.275E-03 0.47 3.8 T 6 -140.5867060 -0.425664E-07 0.674E-04 0.47 15.5 T 7 -140.5867060 -0.399473E-08 0.573E-04 0.46 18.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.035 sec * total energy : -138.4501837 Eh change -0.1812727E-04 Eh gradient norm : 0.0007453 Eh/α predicted -0.8214941E-05 ( -54.68%) displ. norm : 0.2238800 α lambda -0.1523285E-04 maximum displ.: 0.1171794 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.5874652 -0.140587E+03 0.305E-02 0.47 0.0 T 2 -140.5874656 -0.405242E-06 0.216E-02 0.46 1.0 T 3 -140.5874644 0.118132E-05 0.248E-02 0.47 1.0 T 4 -140.5874662 -0.184356E-05 0.630E-03 0.46 1.7 T 5 -140.5874667 -0.438994E-06 0.300E-03 0.47 3.5 T 6 -140.5874667 -0.446661E-07 0.603E-04 0.47 17.3 T 7 -140.5874667 -0.304814E-08 0.524E-04 0.47 19.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.039 sec * total energy : -138.4501995 Eh change -0.1576350E-04 Eh gradient norm : 0.0005762 Eh/α predicted -0.7788294E-05 ( -50.59%) displ. norm : 0.1696698 α lambda -0.8365119E-05 maximum displ.: 0.0904912 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -140.5871348 -0.140587E+03 0.225E-02 0.46 0.0 T 2 -140.5871351 -0.388577E-06 0.134E-02 0.47 1.0 T 3 -140.5871339 0.120921E-05 0.161E-02 0.47 1.0 T 4 -140.5871352 -0.127454E-05 0.237E-03 0.46 4.4 T 5 -140.5871354 -0.166466E-06 0.116E-03 0.47 9.0 T 6 -140.5871354 -0.178422E-07 0.434E-04 0.47 24.0 T 7 -140.5871354 -0.221320E-09 0.269E-04 0.47 38.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -138.4502083 Eh change -0.8821688E-05 Eh gradient norm : 0.0004949 Eh/α predicted -0.4240449E-05 ( -51.93%) displ. norm : 0.0844496 α lambda -0.4778531E-05 maximum displ.: 0.0512766 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -140.5873149 -0.140587E+03 0.122E-02 0.47 0.0 T 2 -140.5873150 -0.703643E-07 0.779E-03 0.47 1.3 T 3 -140.5873148 0.238613E-06 0.944E-03 0.47 1.1 T 4 -140.5873150 -0.271192E-06 0.190E-03 0.47 5.5 T 5 -140.5873151 -0.549895E-07 0.543E-04 0.47 19.2 T 6 -140.5873151 -0.143223E-08 0.233E-04 0.47 44.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.042 sec * total energy : -138.4502138 Eh change -0.5458288E-05 Eh gradient norm : 0.0003575 Eh/α predicted -0.2398918E-05 ( -56.05%) displ. norm : 0.0703186 α lambda -0.4429080E-05 maximum displ.: 0.0445815 α in ANC's #1, #6, #17, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -140.5874351 -0.140587E+03 0.117E-02 0.46 0.0 T 2 -140.5874351 0.336243E-08 0.924E-03 0.46 1.1 T 3 -140.5874351 -0.709034E-07 0.785E-03 0.46 1.3 T 4 -140.5874352 -0.343496E-07 0.285E-03 0.46 3.7 T 5 -140.5874353 -0.972243E-07 0.546E-04 0.46 19.1 T 6 -140.5874353 -0.347163E-08 0.276E-04 0.46 37.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.037 sec * total energy : -138.4502187 Eh change -0.4903103E-05 Eh gradient norm : 0.0003282 Eh/α predicted -0.2220970E-05 ( -54.70%) displ. norm : 0.0643851 α lambda -0.3613392E-05 maximum displ.: 0.0419290 α in ANC's #1, #6, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 37 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0238548 Eh -14.9691 kcal/mol total RMSD : 0.7305563 a0 0.3866 Å total power (kW/mol): -1.6927216 (step) -8.6813 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.214 sec optimizer setup ... 0 min, 0.001 sec ( 0.018%) model hessian ... 0 min, 0.162 sec ( 2.248%) ANC generation ... 0 min, 0.023 sec ( 0.316%) coordinate transformation ... 0 min, 0.004 sec ( 0.060%) single point calculation ... 0 min, 6.990 sec ( 96.895%) optimization log ... 0 min, 0.013 sec ( 0.184%) hessian update ... 0 min, 0.006 sec ( 0.083%) rational function ... 0 min, 0.009 sec ( 0.128%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -2.48730833593946 4.46625361072545 7.09981955002919 Mo -2.07770071912955 2.91583888806523 6.04942530016586 N -2.40198122626778 1.45114501546931 7.24267810182425 C -1.57710101708293 1.08272012784417 8.38400693807904 C -0.83169900354079 2.33547658520703 8.83455629437445 N -0.40550281259683 3.05291097916627 7.62342527923642 C -0.21451679261405 4.48597374107955 7.88406421590429 C -1.58340327923443 5.14979128068892 8.00001684734335 C 0.83869715014416 2.47907802021500 7.09107569184479 C 0.84748418273850 2.72059622743761 5.57834374376311 N -0.49474409487624 2.44910732878084 5.10625942825355 H -1.50465456955406 6.21769249337131 7.75097292528433 H -1.96550056955606 5.08807459142019 9.03171687879459 H 0.31892618004131 4.91590658326262 7.03184032350939 H 0.37906721353767 4.64780177677219 8.79141679027288 H 1.59120570750831 2.07246011543097 5.10531305968705 H 1.12236537600151 3.76003762196178 5.34970527709242 H 0.83605236396050 1.40251016628965 7.27538323513854 H 1.71773271548934 2.91724551710783 7.57582009260364 H -2.18955128997433 0.69820665075349 9.20757448720965 H -0.87819007177309 0.28136633339593 8.09467460018267 H -1.51740041424518 2.97266252753475 9.39921865672177 H 0.02561270573216 2.09118226875448 9.47201013372296 C -3.83459055624784 4.99778506224556 7.20940787547851 C -4.82197796114062 4.09902770843751 6.54411124654295 C -5.83152105846944 4.51163955121205 5.77127696048927 C -6.71360403252107 3.58256414326089 5.08198350867058 N -6.17784733902184 2.42289132677572 4.71606739298892 C -6.92895679017800 1.59290686014255 3.98861829044439 N -8.14417214343970 1.79135904053057 3.56903777190358 C -8.74512987611110 2.94132394567299 3.95125666251446 C -10.07227006464079 3.18893453169476 3.55090879881094 C -10.70201274846466 4.33559155411360 3.95129817706652 C -10.03851712450814 5.27095466761791 4.76216401019992 C -8.74386150337966 5.06361666786436 5.15523616443383 C -8.06016521517904 3.90096316685642 4.74884537117749 C -0.59877001154026 1.41256748263770 4.08569785205577 C -0.87282234169556 0.09620048196790 4.75086403833567 C -1.85703337913405 -0.77218159683578 4.49052269227286 C -2.91440549429640 -0.64716890026627 3.49772434300074 N -3.30315254760647 0.56898425631708 3.14079181906270 C -4.28089320165904 0.67831680016620 2.24164911612942 N -4.94132500342036 -0.28492533920345 1.66944536878948 C -4.58994235721462 -1.54743359641901 2.00464567549518 C -5.27752227888979 -2.62383228883154 1.41083199328769 C -4.91951732991314 -3.90942184998829 1.70994592086110 C -3.86510603131056 -4.16552378223205 2.60115000108750 C -3.18534451830441 -3.13893377702038 3.19959028500430 C -3.53675670134077 -1.80036843648386 2.93085347489811 C -3.54744768928458 0.57816770088906 7.08006157639275 C -4.65678716401455 0.95249794753885 8.01651124081851 C -5.95918339752630 0.70563805200149 7.84974540654442 C -6.54363871860521 -0.04095210994464 6.74986341779578 N -5.76224929711315 -0.88002034239459 6.08775647756449 C -6.32314463428038 -1.64554350497224 5.15031231787936 N -7.57544667133778 -1.68128428226865 4.80107995116541 C -8.40239935321914 -0.79954947576981 5.40709772031310 C -9.75636937193148 -0.75665288140063 5.02196890100825 C -10.59789237549354 0.15765084464038 5.59164598628691 C -10.12426159807156 1.05663172463301 6.56000354221347 C -8.81787501044298 1.02516005690390 6.96626860082356 C -7.92452106740846 0.08795477398639 6.41206440064350 H -3.89194793648839 6.01119500588877 6.78183131081250 H -4.10243263356024 5.07325777270161 8.27848047836145 H -4.73812445156341 3.03948953277665 6.77460459290278 H -6.00296534275181 5.56472304910726 5.59733412048522 H -6.45696689155386 0.66727475474153 3.69034422250062 H -10.55975806002412 2.44843515807987 2.93729226577912 H -11.72051546038157 4.52624871410389 3.64874026358060 H -10.56098829918615 6.16236010853116 5.07413951330837 H -8.24463616563647 5.78258005684666 5.78566113137692 H 0.34304985739883 1.34229516711098 3.52289357695065 H -1.40663324845171 1.65593245272856 3.38832939238553 H -0.13892736103898 -0.18215470335011 5.49985284839935 H -1.87823312085382 -1.69685539142263 5.04898879031945 H -4.55518619724523 1.68947570836203 1.95855136078490 H -6.07656027424250 -2.39454178990215 0.72399080068544 H -5.44413801731033 -4.73659265894666 1.25716760275607 H -3.59166004410979 -5.18780611272339 2.81341827197630 H -2.37250319874379 -3.35809362485525 3.87313063747391 H -3.27061768949687 -0.47169031730897 7.25697099609856 H -3.91124558010483 0.63351782053746 6.04351697384478 H -4.34854946048002 1.51119191119298 8.89358625816228 H -6.65766560405500 1.06991420932026 8.58841684250282 H -5.65495869008764 -2.33144748543931 4.64281364289400 H -10.08666102779535 -1.44542663784160 4.26102059044179 H -11.63418710427664 0.20152274163014 5.29310282689494 H -10.80213632497983 1.78194113622528 6.98413681371358 H -8.46733025729934 1.73498027919165 7.69981773531528 N -3.11223171133963 3.23764373032101 4.51055515427900 H -3.98557404741814 2.79221489216148 4.24391984890102 H -2.87478609733496 3.90240288547344 3.77002493463104 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9170 N1-C8=1.4473 N1-C24=1.4525 Mo2-N1=1.9170 Mo2-N3=1.9169 Mo2-N6=2.3005 Mo2-N11=1.9008 Mo2-N90=1.8820 N3-Mo2=1.9169 N3-C4=1.4556 N3-C50=1.4494 C4-N3=1.4556 C4-C5=1.5258 C4-H20=1.0960 C4-H21=1.1020 C5-C4=1.5258 C5-N6=1.4708 C5-H22=1.0932 C5-H23=1.0959 N6-Mo2=2.3005 N6-C5=1.4708 N6-C7=1.4690 N6-C9=1.4699 C7-N6=1.4690 C7-C8=1.5258 C7-H14=1.0935 C7-H15=1.0963 C8-N1=1.4473 C8-C7=1.5258 C8-H12=1.0994 C8-H13=1.1019 C9-N6=1.4699 C9-C10=1.5319 C9-H18=1.0922 C9-H19=1.0953 C10-C9=1.5319 C10-N11=1.4485 C10-H16=1.0941 C10-H17=1.0992 N11-Mo2=1.9008 N11-C10=1.4485 N11-C37=1.4583 H12-C8=1.0994 H13-C8=1.1019 H14-C7=1.0935 H15-C7=1.0963 H16-C10=1.0941 H17-C10=1.0992 H18-C9=1.0922 H19-C9=1.0953 H20-C4=1.0960 H21-C4=1.1020 H22-C5=1.0932 H23-C5=1.0959 C24-N1=1.4525 C24-C25=1.4918 C24-H63=1.1014 C24-H64=1.1047 C25-C24=1.4918 C25-C26=1.3367 C25-H65=1.0876 C26-C25=1.3367 C26-C27=1.4548 C26-H66=1.0810 C27-C26=1.4548 C27-N28=1.3288 C27-C36=1.4232 N28-C27=1.3288 N28-C29=1.3350 C29-N28=1.3350 C29-N30=1.3008 C29-H67=1.0810 N30-C29=1.3008 N30-C31=1.3526 C31-N30=1.3526 C31-C32=1.4082 C31-C36=1.4235 C32-C31=1.4082 C32-C33=1.3681 C32-H68=1.0782 C33-C32=1.3681 C33-C34=1.4045 C33-H69=1.0795 C34-C33=1.4045 C34-C35=1.3688 C34-H70=1.0793 C35-C34=1.3688 C35-C36=1.4087 C35-H71=1.0787 C36-C27=1.4232 C36-C31=1.4235 C36-C35=1.4087 C37-N11=1.4583 C37-C38=1.5001 C37-H72=1.0994 C37-H73=1.0946 C38-C37=1.5001 C38-C39=1.3381 C38-H74=1.0849 C39-C38=1.3381 C39-C40=1.4558 C39-H75=1.0804 C40-C39=1.4558 C40-N41=1.3257 C40-C49=1.4278 N41-C40=1.3257 N41-C42=1.3328 C42-N41=1.3328 C42-N43=1.3005 C42-H76=1.0853 N43-C42=1.3005 N43-C44=1.3527 C44-N43=1.3527 C44-C45=1.4086 C44-C49=1.4251 C45-C44=1.4086 C45-C46=1.3676 C45-H77=1.0783 C46-C45=1.3676 C46-C47=1.4041 C46-H78=1.0791 C47-C46=1.4041 C47-C48=1.3690 C47-H79=1.0793 C48-C47=1.3690 C48-C49=1.4098 C48-H80=1.0781 C49-C40=1.4278 C49-C44=1.4251 C49-C48=1.4098 C50-N3=1.4494 C50-C51=1.4992 C50-H81=1.1001 C50-H82=1.0999 C51-C50=1.4992 C51-C52=1.3360 C51-H83=1.0846 C52-C51=1.3360 C52-C53=1.4521 C52-H84=1.0799 C53-C52=1.4521 C53-N54=1.3240 C53-C62=1.4274 N54-C53=1.3240 N54-C55=1.3340 C55-N54=1.3340 C55-N56=1.3006 C55-H85=1.0837 N56-C55=1.3006 N56-C57=1.3522 C57-N56=1.3522 C57-C58=1.4083 C57-C62=1.4234 C58-C57=1.4083 C58-C59=1.3670 C58-H86=1.0782 C59-C58=1.3670 C59-C60=1.4036 C59-H87=1.0793 C60-C59=1.4036 C60-C61=1.3685 C60-H88=1.0796 C61-C60=1.3685 C61-C62=1.4084 C61-H89=1.0793 C62-C53=1.4274 C62-C57=1.4234 C62-C61=1.4084 H63-C24=1.1014 H64-C24=1.1047 H65-C25=1.0876 H66-C26=1.0810 H67-C29=1.0810 H68-C32=1.0782 H69-C33=1.0795 H70-C34=1.0793 H71-C35=1.0787 H72-C37=1.0994 H73-C37=1.0946 H74-C38=1.0849 H75-C39=1.0804 H76-C42=1.0853 H77-C45=1.0783 H78-C46=1.0791 H79-C47=1.0793 H80-C48=1.0781 H81-C50=1.1001 H82-C50=1.0999 H83-C51=1.0846 H84-C52=1.0799 H85-C55=1.0837 H86-C58=1.0782 H87-C59=1.0793 H88-C60=1.0796 H89-C61=1.0793 N90-Mo2=1.8820 N90-H91=1.0160 N90-H92=1.0231 H91-N90=1.0160 H92-N90=1.0231 C H Rav=1.0886 sigma=0.0090 Rmin=1.0781 Rmax=1.1047 39 C C Rav=1.4204 sigma=0.0536 Rmin=1.3360 Rmax=1.5319 33 N H Rav=1.0195 sigma=0.0035 Rmin=1.0160 Rmax=1.0231 2 N C Rav=1.3839 sigma=0.0659 Rmin=1.3005 Rmax=1.4708 21 Mo N Rav=1.9834 sigma=0.1591 Rmin=1.8820 Rmax=2.3005 5 selected bond angles (degree) -------------------- C8-N1-Mo2=126.11 C24-N1-Mo2=122.38 C24-N1-C8=111.07 N3-Mo2-N1=103.93 N6-Mo2-N1= 74.47 N6-Mo2-N3= 75.08 N11-Mo2-N1=130.42 N11-Mo2-N3=105.20 N11-Mo2-N6= 75.45 N90-Mo2-N1=101.09 N90-Mo2-N3=123.14 N90-Mo2-N6=161.59 N90-Mo2-N11= 95.40 C4-N3-Mo2=125.85 C50-N3-Mo2=121.61 C50-N3-C4=112.54 C5-C4-N3=107.49 H20-C4-N3=111.18 H20-C4-C5=109.83 H21-C4-N3=109.73 H21-C4-C5=111.39 H21-C4-H20=107.25 N6-C5-C4=107.39 H22-C5-C4=108.95 H22-C5-N6=108.83 H23-C5-C4=111.77 H23-C5-N6=111.16 H23-C5-H22=108.67 C5-N6-Mo2=108.89 C7-N6-Mo2=105.90 C7-N6-C5=111.56 C9-N6-Mo2=110.13 C9-N6-C5=110.68 C9-N6-C7=109.57 C8-C7-N6=108.74 H14-C7-N6=107.98 H14-C7-C8=109.02 H15-C7-N6=111.18 H15-C7-C8=111.02 H15-C7-H14=108.84 C7-C8-N1=107.91 H12-C8-N1=111.26 H12-C8-C7=109.95 H13-C8-N1=109.84 H13-C8-C7=110.97 H13-C8-H12=106.94 C10-C9-N6=107.51 H18-C9-N6=108.76 H18-C9-C10=108.79 H19-C9-N6=111.28 H19-C9-C10=111.68 H19-C9-H18=108.76 N11-C10-C9=106.68 H16-C10-C9=109.72 H16-C10-N11=112.21 H17-C10-C9=110.85 H17-C10-N11=109.95 H17-C10-H16=107.47 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 85.43 N3-Mo2-N1-C24=273.72 N6-Mo2-N1-C8= 15.56 N6-Mo2-N1-C24=203.85 N11-Mo2-N1-C8=320.95 N11-Mo2-N1-C24=149.25 N90-Mo2-N1-C8=213.93 N90-Mo2-N1-C24= 42.22 C4-N3-Mo2-N1=288.13 C4-N3-Mo2-N6=357.55 C4-N3-Mo2-N11= 67.56 C4-N3-Mo2-N90=174.64 C50-N3-Mo2-N1=107.86 C50-N3-Mo2-N6=177.28 C50-N3-Mo2-N11=247.30 C50-N3-Mo2-N90=354.38 C5-C4-N3-Mo2= 24.72 C5-C4-N3-C50=204.97 H20-C4-N3-Mo2=144.95 H20-C4-N3-C50=325.20 H21-C4-N3-Mo2=263.44 H21-C4-N3-C50= 83.68 N6-C5-C4-N3=319.76 N6-C5-C4-H20=198.67 N6-C5-C4-H21= 80.00 H22-C5-C4-N3= 77.48 H22-C5-C4-H20=316.39 H22-C5-C4-H21=197.72 H23-C5-C4-N3=197.59 H23-C5-C4-H20= 76.50 H23-C5-C4-H21=317.83 C5-N6-Mo2-N1= 87.99 C5-N6-Mo2-N3=338.56 C5-N6-Mo2-N11=228.11 C5-N6-Mo2-N90=166.28 C7-N6-Mo2-N1=327.91 C7-N6-Mo2-N3=218.48 C7-N6-Mo2-N11=108.03 C7-N6-Mo2-N90= 46.20 C9-N6-Mo2-N1=209.52 C9-N6-Mo2-N3=100.09 C9-N6-Mo2-N11=349.64 C9-N6-Mo2-N90=287.81 Mo2-N6-C5-C4= 38.89 Mo2-N6-C5-H22=281.09 Mo2-N6-C5-H23=161.44 C7-N6-C5-C4=155.41 C7-N6-C5-H22= 37.61 C7-N6-C5-H23=277.96 C9-N6-C5-C4=277.69 C9-N6-C5-H22=159.90 C9-N6-C5-H23= 40.24 C8-C7-N6-Mo2= 43.35 C8-C7-N6-C5=285.03 C8-C7-N6-C9=162.11 H14-C7-N6-Mo2=285.20 H14-C7-N6-C5=166.87 H14-C7-N6-C9= 43.96 H15-C7-N6-Mo2=165.87 H15-C7-N6-C5= 47.55 H15-C7-N6-C9=284.63 C7-C8-N1-Mo2= 4.36 C7-C8-N1-C24=176.86 H12-C8-N1-Mo2=125.06 H12-C8-N1-C24=297.56 H13-C8-N1-Mo2=243.27 H13-C8-N1-C24= 55.77 N1-C8-C7-N6=326.46 N1-C8-C7-H14= 83.96 N1-C8-C7-H15=203.85 H12-C8-C7-N6=204.95 H12-C8-C7-H14=322.45 H12-C8-C7-H15= 82.34 H13-C8-C7-N6= 86.85 H13-C8-C7-H14=204.35 H13-C8-C7-H15=324.24 C10-C9-N6-Mo2= 31.23 C10-C9-N6-C5=151.68 C10-C9-N6-C7=275.12 H18-C9-N6-Mo2=273.59 H18-C9-N6-C5= 34.05 H18-C9-N6-C7=157.48 H19-C9-N6-Mo2=153.81 H19-C9-N6-C5=274.27 H19-C9-N6-C7= 37.70 N11-C10-C9-N6=318.06 N11-C10-C9-H18= 75.67 N11-C10-C9-H19=195.72 H16-C10-C9-N6=196.28 H16-C10-C9-H18=313.90 H16-C10-C9-H19= 73.95 H17-C10-C9-N6= 77.74 H17-C10-C9-H18=195.36 H17-C10-C9-H19=315.40 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 144 : : # electrons 257 : : 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 -140.5874353 -0.140587E+03 0.182E-04 0.46 0.0 T 2 -140.5874353 0.267221E-09 0.297E-04 0.46 35.1 T 3 -140.5874353 -0.433118E-09 0.544E-05 0.46 191.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7257735 -19.7493 ... ... ... ... 123 2.0000 -0.4149844 -11.2923 124 2.0000 -0.4069369 -11.0733 125 2.0000 -0.3961652 -10.7802 126 2.0000 -0.3935429 -10.7088 127 2.0000 -0.3920468 -10.6681 128 2.0000 -0.3881834 -10.5630 129 0.9999 -0.3445624 -9.3760 (HOMO) 130 0.0001 -0.3274781 -8.9111 (LUMO) 131 0.0000 -0.3247800 -8.8377 132 0.0000 -0.3220333 -8.7630 133 -0.2828081 -7.6956 134 -0.2801815 -7.6241 ... ... ... 250 1.8210162 49.5524 ------------------------------------------------------------- HL-Gap 0.0170843 Eh 0.4649 eV Fermi-level -0.3512059 Eh -9.5568 eV SCC (total) 0 d, 0 h, 0 min, 0.110 sec SCC setup ... 0 min, 0.002 sec ( 1.824%) Dispersion ... 0 min, 0.003 sec ( 2.415%) classical contributions ... 0 min, 0.000 sec ( 0.152%) integral evaluation ... 0 min, 0.010 sec ( 8.801%) iterations ... 0 min, 0.057 sec ( 52.251%) molecular gradient ... 0 min, 0.036 sec ( 32.989%) printout ... 0 min, 0.002 sec ( 1.504%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.450218687164 Eh :: :: total w/o Gsasa/hb -138.410030600185 Eh :: :: gradient norm 0.000328513523 Eh/a0 :: :: HOMO-LUMO gap 0.464887601174 eV :: ::.................................................:: :: SCC energy -140.587435267463 Eh :: :: -> isotropic ES 0.190313580234 Eh :: :: -> anisotropic ES -0.004983858048 Eh :: :: -> anisotropic XC 0.106692791100 Eh :: :: -> dispersion -0.148520226377 Eh :: :: -> Gsolv -0.099875320091 Eh :: :: -> Gelec -0.059687233112 Eh :: :: -> Gsasa -0.044711966851 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.129359119543 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00033 estimated CPU time 35.84 min estimated wall time 3.26 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 11.44 14.55 19.33 20.32 26.00 35.00 eigval : 41.70 51.42 55.56 60.74 63.25 67.66 eigval : 70.45 77.53 80.07 88.96 95.35 97.85 eigval : 109.89 127.58 143.80 149.84 162.16 164.76 eigval : 167.85 169.36 173.46 178.43 191.19 199.82 eigval : 209.05 211.13 217.38 229.09 246.91 262.53 eigval : 264.66 267.33 270.28 288.08 291.12 301.39 eigval : 312.52 322.05 339.62 349.12 369.58 372.04 eigval : 379.58 387.93 393.89 395.38 400.90 411.51 eigval : 419.89 422.45 428.57 431.35 434.41 444.01 eigval : 461.41 467.06 485.35 494.36 498.54 500.85 eigval : 505.85 508.96 520.13 521.70 524.40 541.42 eigval : 548.87 551.91 560.67 582.16 584.67 588.05 eigval : 607.00 616.65 619.37 620.86 631.10 641.00 eigval : 660.50 660.68 671.85 728.75 730.56 740.19 eigval : 763.39 765.21 766.33 775.29 777.12 778.96 eigval : 789.36 790.55 793.55 800.28 805.37 806.29 eigval : 806.54 860.50 865.76 872.71 877.30 879.07 eigval : 887.90 888.92 891.86 903.84 904.88 909.76 eigval : 912.92 916.13 916.98 917.91 919.04 929.94 eigval : 932.08 932.61 933.07 933.77 937.19 957.54 eigval : 959.64 985.02 989.05 1008.59 1012.08 1026.00 eigval : 1037.88 1039.33 1039.86 1046.57 1050.46 1065.56 eigval : 1066.66 1070.21 1070.81 1072.10 1081.41 1090.79 eigval : 1099.67 1110.31 1113.27 1136.17 1142.47 1143.32 eigval : 1143.51 1143.74 1148.57 1160.54 1174.34 1180.04 eigval : 1181.26 1183.37 1188.00 1189.13 1195.64 1200.14 eigval : 1203.16 1207.33 1210.40 1212.51 1215.90 1225.75 eigval : 1229.73 1230.92 1232.27 1233.91 1235.84 1241.83 eigval : 1245.20 1254.88 1263.00 1265.12 1272.49 1276.45 eigval : 1287.99 1289.49 1291.82 1304.38 1304.97 1312.56 eigval : 1325.55 1328.27 1329.48 1330.15 1334.54 1337.08 eigval : 1341.59 1344.99 1350.10 1360.07 1375.86 1377.91 eigval : 1388.52 1389.90 1393.01 1421.11 1426.42 1429.10 eigval : 1432.64 1438.23 1439.15 1440.13 1454.10 1458.41 eigval : 1464.33 1469.99 1471.46 1477.91 1482.40 1485.01 eigval : 1499.36 1521.92 1523.97 1529.10 1545.97 1549.67 eigval : 1552.54 1598.02 1599.03 1602.53 1639.49 1642.33 eigval : 1648.23 2811.32 2839.77 2842.17 2861.56 2862.68 eigval : 2875.20 2878.48 2887.30 2887.80 2926.64 2927.89 eigval : 2931.65 2936.17 2944.54 2949.87 2963.35 2970.98 eigval : 2979.23 2994.01 3015.12 3027.16 3032.14 3042.20 eigval : 3070.90 3078.85 3080.17 3083.00 3087.18 3088.32 eigval : 3091.24 3091.87 3093.90 3097.85 3099.57 3103.05 eigval : 3107.33 3112.05 3112.48 3112.84 3257.27 3364.67 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7257736 -19.7493 ... ... ... ... 117 2.0000 -0.4302852 -11.7087 118 2.0000 -0.4286333 -11.6637 119 2.0000 -0.4275487 -11.6342 120 2.0000 -0.4262821 -11.5997 121 2.0000 -0.4242142 -11.5435 122 2.0000 -0.4223461 -11.4926 123 2.0000 -0.4149845 -11.2923 124 2.0000 -0.4069370 -11.0733 125 2.0000 -0.3961654 -10.7802 126 2.0000 -0.3935429 -10.7088 127 2.0000 -0.3920469 -10.6681 128 2.0000 -0.3881835 -10.5630 129 0.9999 -0.3445624 -9.3760 (HOMO) 130 0.0001 -0.3274783 -8.9111 (LUMO) 131 0.0000 -0.3247800 -8.8377 132 0.0000 -0.3220334 -8.7630 133 -0.2828083 -7.6956 134 -0.2801816 -7.6241 135 -0.2771874 -7.5427 136 -0.2755439 -7.4979 137 -0.2630801 -7.1588 138 -0.2596409 -7.0652 139 -0.2583765 -7.0308 140 -0.2458778 -6.6907 ... ... ... 250 1.8210161 49.5524 ------------------------------------------------------------- HL-Gap 0.0170841 Eh 0.4649 eV Fermi-level -0.3512059 Eh -9.5568 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.234 26.117 7.590 2 42 Mo 4.983 0.532 362.000 39.132 3 7 N 2.679 -0.243 26.345 7.623 4 6 C 3.818 -0.006 20.678 6.472 5 6 C 3.791 -0.025 21.035 6.532 6 7 N 3.494 -0.121 23.627 7.219 7 6 C 3.814 -0.025 21.017 6.525 8 6 C 3.824 -0.003 20.607 6.460 9 6 C 3.792 -0.028 21.076 6.538 10 6 C 3.837 -0.006 20.660 6.466 11 7 N 2.682 -0.230 26.022 7.576 12 1 H 0.923 0.074 2.038 2.233 13 1 H 0.923 0.069 2.101 2.267 14 1 H 0.924 0.095 1.836 2.119 15 1 H 0.924 0.093 1.847 2.125 16 1 H 0.924 0.081 1.971 2.196 17 1 H 0.923 0.074 2.041 2.234 18 1 H 0.924 0.094 1.844 2.124 19 1 H 0.924 0.093 1.855 2.130 20 1 H 0.924 0.080 1.979 2.200 21 1 H 0.923 0.069 2.098 2.265 22 1 H 0.924 0.094 1.845 2.124 23 1 H 0.924 0.094 1.845 2.124 24 6 C 3.854 0.005 20.456 6.433 25 6 C 2.957 -0.027 28.664 8.782 26 6 C 2.901 -0.057 29.423 8.894 27 6 C 2.962 0.111 25.543 8.290 28 7 N 1.841 -0.315 29.021 7.984 29 6 C 2.894 0.164 24.457 8.108 30 7 N 1.837 -0.299 28.587 7.923 31 6 C 2.990 0.105 25.676 8.312 32 6 C 2.918 -0.042 29.049 8.838 33 6 C 2.917 -0.018 28.464 8.749 34 6 C 2.916 -0.024 28.610 8.771 35 6 C 2.913 -0.036 28.892 8.814 36 6 C 2.978 -0.023 28.575 8.769 37 6 C 3.908 -0.006 20.625 6.455 38 6 C 2.895 -0.025 28.631 8.773 39 6 C 2.897 -0.054 29.345 8.882 40 6 C 2.955 0.114 25.494 8.282 41 7 N 1.839 -0.284 28.206 7.871 42 6 C 2.895 0.160 24.540 8.122 43 7 N 1.838 -0.291 28.399 7.897 44 6 C 2.992 0.106 25.655 8.309 45 6 C 2.918 -0.041 29.024 8.835 46 6 C 2.916 -0.019 28.473 8.750 47 6 C 2.916 -0.025 28.623 8.773 48 6 C 2.913 -0.037 28.930 8.820 49 6 C 2.977 -0.021 28.529 8.761 50 6 C 3.857 0.001 20.518 6.442 51 6 C 2.892 -0.028 28.707 8.784 52 6 C 2.899 -0.059 29.476 8.902 53 6 C 2.961 0.116 25.445 8.274 54 7 N 1.840 -0.291 28.391 7.896 55 6 C 2.899 0.159 24.573 8.128 56 7 N 1.837 -0.284 28.210 7.871 57 6 C 2.993 0.111 25.552 8.292 58 6 C 2.918 -0.040 28.983 8.828 59 6 C 2.917 -0.020 28.514 8.757 60 6 C 2.917 -0.028 28.699 8.785 61 6 C 2.914 -0.042 29.031 8.835 62 6 C 2.978 -0.020 28.502 8.757 63 1 H 0.923 0.070 2.082 2.256 64 1 H 0.922 0.083 1.951 2.184 65 1 H 0.925 0.089 1.892 2.151 66 1 H 0.926 0.075 2.033 2.230 67 1 H 0.926 0.034 2.526 2.485 68 1 H 0.926 0.059 2.213 2.326 69 1 H 0.926 0.063 2.166 2.302 70 1 H 0.926 0.063 2.159 2.298 71 1 H 0.926 0.059 2.208 2.323 72 1 H 0.923 0.075 2.029 2.228 73 1 H 0.924 0.084 1.941 2.179 74 1 H 0.925 0.088 1.903 2.157 75 1 H 0.926 0.075 2.027 2.226 76 1 H 0.925 0.014 2.819 2.626 77 1 H 0.926 0.059 2.210 2.325 78 1 H 0.926 0.061 2.183 2.310 79 1 H 0.926 0.062 2.170 2.304 80 1 H 0.926 0.062 2.180 2.309 81 1 H 0.923 0.083 1.947 2.182 82 1 H 0.923 0.085 1.927 2.171 83 1 H 0.925 0.086 1.920 2.167 84 1 H 0.926 0.066 2.126 2.280 85 1 H 0.925 0.023 2.692 2.566 86 1 H 0.926 0.063 2.167 2.302 87 1 H 0.926 0.061 2.183 2.310 88 1 H 0.926 0.057 2.237 2.339 89 1 H 0.926 0.047 2.353 2.399 90 7 N 2.575 -0.427 31.156 8.290 91 1 H 0.862 0.196 1.126 1.662 92 1 H 0.863 0.170 1.274 1.768 Mol. C6AA /au·bohr⁶ : 111248.740524 Mol. C8AA /au·bohr⁸ : 3040710.690913 Mol. α(0) /au : 533.675791 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 3.335 -- 2 Mo 1.137 8 C 0.999 24 C 0.986 2 42 Mo 6.329 -- 90 N 1.214 11 N 1.164 3 N 1.140 1 N 1.137 6 N 0.406 3 7 N 3.372 -- 2 Mo 1.140 50 C 0.993 4 C 0.984 4 6 C 3.973 -- 5 C 0.992 3 N 0.984 20 H 0.955 21 H 0.941 5 6 C 3.961 -- 4 C 0.992 6 N 0.964 23 H 0.961 22 H 0.947 6 7 N 3.454 -- 7 C 0.969 9 C 0.969 5 C 0.964 2 Mo 0.406 7 6 C 3.963 -- 8 C 0.989 6 N 0.969 15 H 0.960 14 H 0.945 8 6 C 3.976 -- 1 N 0.999 7 C 0.989 12 H 0.952 13 H 0.946 9 6 C 3.959 -- 10 C 0.980 6 N 0.969 19 H 0.960 18 H 0.951 10 6 C 3.976 -- 11 N 1.000 9 C 0.980 16 H 0.959 17 H 0.940 11 7 N 3.363 -- 2 Mo 1.164 10 C 1.000 37 C 0.972 12 1 H 0.990 -- 8 C 0.952 13 1 H 0.992 -- 8 C 0.946 14 1 H 0.991 -- 7 C 0.945 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.993 -- 10 C 0.959 17 1 H 0.990 -- 10 C 0.940 18 1 H 0.991 -- 9 C 0.951 19 1 H 0.990 -- 9 C 0.960 20 1 H 0.993 -- 4 C 0.955 21 1 H 0.995 -- 4 C 0.941 22 1 H 0.991 -- 5 C 0.947 23 1 H 0.989 -- 5 C 0.961 24 6 C 3.978 -- 25 C 1.015 1 N 0.986 63 H 0.945 64 H 0.926 25 6 C 3.967 -- 26 C 1.799 24 C 1.015 65 H 0.896 26 6 C 3.972 -- 25 C 1.799 27 C 1.095 66 H 0.949 27 6 C 3.962 -- 28 N 1.421 36 C 1.232 26 C 1.095 28 7 N 3.047 -- 27 C 1.421 29 C 1.338 29 6 C 3.965 -- 30 N 1.523 28 N 1.338 67 H 0.950 30 7 N 3.034 -- 29 C 1.523 31 C 1.267 31 6 C 3.973 -- 32 C 1.274 30 N 1.267 36 C 1.237 32 6 C 3.983 -- 33 C 1.552 31 C 1.274 68 H 0.966 35 C 0.116 33 6 C 3.983 -- 32 C 1.552 34 C 1.322 69 H 0.968 34 6 C 3.979 -- 35 C 1.550 33 C 1.322 70 H 0.968 35 6 C 3.985 -- 34 C 1.550 36 C 1.286 71 H 0.964 32 C 0.116 36 6 C 3.985 -- 35 C 1.286 31 C 1.237 27 C 1.232 37 6 C 3.973 -- 38 C 1.001 11 N 0.972 72 H 0.941 73 H 0.922 38 6 C 3.966 -- 39 C 1.804 37 C 1.001 74 H 0.946 39 6 C 3.977 -- 38 C 1.804 40 C 1.093 75 H 0.951 40 6 C 3.962 -- 41 N 1.426 49 C 1.228 39 C 1.093 41 7 N 3.072 -- 40 C 1.426 42 C 1.341 42 6 C 3.973 -- 43 N 1.523 41 N 1.341 76 H 0.954 43 7 N 3.041 -- 42 C 1.523 44 C 1.267 44 6 C 3.974 -- 45 C 1.274 43 N 1.267 49 C 1.237 45 6 C 3.984 -- 46 C 1.552 44 C 1.274 77 H 0.966 48 C 0.116 46 6 C 3.983 -- 45 C 1.552 47 C 1.322 78 H 0.968 47 6 C 3.980 -- 48 C 1.550 46 C 1.322 79 H 0.968 48 6 C 3.986 -- 47 C 1.550 49 C 1.287 80 H 0.961 45 C 0.116 49 6 C 3.985 -- 48 C 1.287 44 C 1.237 40 C 1.228 50 6 C 3.979 -- 51 C 1.015 3 N 0.993 81 H 0.928 82 H 0.903 51 6 C 3.968 -- 52 C 1.812 50 C 1.015 83 H 0.947 52 6 C 3.984 -- 51 C 1.812 53 C 1.103 84 H 0.955 53 6 C 3.967 -- 54 N 1.436 62 C 1.222 52 C 1.103 54 7 N 3.048 -- 53 C 1.436 55 C 1.337 55 6 C 3.971 -- 56 N 1.528 54 N 1.337 85 H 0.954 56 7 N 3.052 -- 55 C 1.528 57 C 1.269 57 6 C 3.976 -- 58 C 1.272 56 N 1.269 62 C 1.240 58 6 C 3.985 -- 59 C 1.555 57 C 1.272 86 H 0.966 61 C 0.117 59 6 C 3.986 -- 58 C 1.555 60 C 1.322 87 H 0.968 60 6 C 3.982 -- 61 C 1.550 59 C 1.322 88 H 0.969 61 6 C 3.990 -- 60 C 1.550 62 C 1.290 89 H 0.963 58 C 0.117 62 6 C 3.989 -- 61 C 1.290 57 C 1.240 53 C 1.222 63 1 H 0.992 -- 24 C 0.945 64 1 H 0.988 -- 24 C 0.926 65 1 H 0.991 -- 25 C 0.896 66 1 H 0.993 -- 26 C 0.949 67 1 H 0.998 -- 29 C 0.950 68 1 H 0.996 -- 32 C 0.966 69 1 H 0.995 -- 33 C 0.968 70 1 H 0.995 -- 34 C 0.968 71 1 H 0.996 -- 35 C 0.964 72 1 H 0.992 -- 37 C 0.941 73 1 H 0.992 -- 37 C 0.922 74 1 H 0.991 -- 38 C 0.946 75 1 H 0.994 -- 39 C 0.951 76 1 H 0.999 -- 42 C 0.954 77 1 H 0.996 -- 45 C 0.966 78 1 H 0.995 -- 46 C 0.968 79 1 H 0.995 -- 47 C 0.968 80 1 H 0.996 -- 48 C 0.961 81 1 H 0.991 -- 50 C 0.928 82 1 H 0.992 -- 50 C 0.903 83 1 H 0.991 -- 51 C 0.947 84 1 H 0.994 -- 52 C 0.955 85 1 H 0.999 -- 55 C 0.954 86 1 H 0.996 -- 58 C 0.966 87 1 H 0.995 -- 59 C 0.968 88 1 H 0.996 -- 60 C 0.969 89 1 H 0.998 -- 61 C 0.963 90 7 N 3.261 -- 2 Mo 1.214 92 H 0.902 91 H 0.900 91 1 H 0.955 -- 90 N 0.900 92 1 H 0.965 -- 90 N 0.902 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -2.470 6.161 15.173 full: -3.129 6.335 14.763 41.601 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -91.880 -53.419 -73.683 -70.092 142.246 165.563 q+dip: -78.128 -64.503 -68.626 -76.494 143.552 146.754 full: -80.970 -62.953 -70.696 -83.373 138.722 151.666 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 759.7777947 center of mass at/Å : -4.5571122 1.5081955 5.3330316 moments of inertia/u·Å² : 0.6369680E+04 0.9676703E+04 0.1302620E+05 rotational constants/cm⁻¹ : 0.2646543E-02 0.1742084E-02 0.1294133E-02 * 94 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9170010 (max) 2 42 Mo 3 7 N 1.9168565 3 7 N 4 6 C 1.4556085 4 6 C 5 6 C 1.5257844 5 6 C 6 7 N 1.4707801 6 7 N 7 6 C 1.4690397 1 7 N 8 6 C 1.4472815 7 6 C 8 6 C 1.5257619 6 7 N 9 6 C 1.4699368 9 6 C 10 6 C 1.5319160 2 42 Mo 11 7 N 1.9008294 10 6 C 11 7 N 1.4484982 8 6 C 12 1 H 1.0993805 8 6 C 13 1 H 1.1019131 7 6 C 14 1 H 1.0934759 7 6 C 15 1 H 1.0962751 10 6 C 16 1 H 1.0940568 10 6 C 17 1 H 1.0992151 9 6 C 18 1 H 1.0922339 9 6 C 19 1 H 1.0952952 4 6 C 20 1 H 1.0959971 4 6 C 21 1 H 1.1019791 5 6 C 22 1 H 1.0931771 5 6 C 23 1 H 1.0959063 1 7 N 24 6 C 1.4524824 24 6 C 25 6 C 1.4917502 25 6 C 26 6 C 1.3366746 27 6 C 28 7 N 1.3288232 28 7 N 29 6 C 1.3349989 29 6 C 30 7 N 1.3008381 30 7 N 31 6 C 1.3526497 31 6 C 32 6 C 1.4081516 32 6 C 33 6 C 1.3681046 33 6 C 34 6 C 1.4045050 34 6 C 35 6 C 1.3688054 27 6 C 36 6 C 1.4232310 31 6 C 36 6 C 1.4234578 35 6 C 36 6 C 1.4086723 11 7 N 37 6 C 1.4583493 38 6 C 39 6 C 1.3381094 40 6 C 41 7 N 1.3257277 41 7 N 42 6 C 1.3328122 42 6 C 43 7 N 1.3005472 43 7 N 44 6 C 1.3526849 44 6 C 45 6 C 1.4085508 45 6 C 46 6 C 1.3676175 46 6 C 47 6 C 1.4041426 47 6 C 48 6 C 1.3689755 40 6 C 49 6 C 1.4277721 44 6 C 49 6 C 1.4251447 48 6 C 49 6 C 1.4097757 3 7 N 50 6 C 1.4493541 51 6 C 52 6 C 1.3360340 53 6 C 54 7 N 1.3240056 54 7 N 55 6 C 1.3339532 55 6 C 56 7 N 1.3005773 56 7 N 57 6 C 1.3522444 57 6 C 58 6 C 1.4083322 58 6 C 59 6 C 1.3669838 59 6 C 60 6 C 1.4036415 60 6 C 61 6 C 1.3684619 53 6 C 62 6 C 1.4274318 57 6 C 62 6 C 1.4233727 61 6 C 62 6 C 1.4083954 24 6 C 63 1 H 1.1014134 24 6 C 64 1 H 1.1046954 25 6 C 65 1 H 1.0875569 26 6 C 66 1 H 1.0810339 29 6 C 67 1 H 1.0809889 32 6 C 68 1 H 1.0781973 33 6 C 69 1 H 1.0794626 34 6 C 70 1 H 1.0793094 35 6 C 71 1 H 1.0786891 37 6 C 72 1 H 1.0994143 37 6 C 73 1 H 1.0946198 38 6 C 74 1 H 1.0849276 39 6 C 75 1 H 1.0804423 42 6 C 76 1 H 1.0852758 45 6 C 77 1 H 1.0783260 46 6 C 78 1 H 1.0790954 47 6 C 79 1 H 1.0793016 48 6 C 80 1 H 1.0781460 50 6 C 81 1 H 1.1000609 50 6 C 82 1 H 1.0999261 51 6 C 83 1 H 1.0846245 52 6 C 84 1 H 1.0799121 55 6 C 85 1 H 1.0837398 58 6 C 86 1 H 1.0782135 59 6 C 87 1 H 1.0793330 60 6 C 88 1 H 1.0795727 61 6 C 89 1 H 1.0792687 2 42 Mo 90 7 N 1.8820028 90 7 N 91 1 H 1.0159864 (min) 90 7 N 92 1 H 1.0230691 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0885757 1.1046954 1.0781460 6 C 6 C 28 1.4110556 1.5319160 1.3360340 1 H 7 N 2 1.0195277 1.0230691 1.0159864 6 C 7 N 21 1.3838663 1.4707801 1.3005472 7 N 42 Mo 4 1.9041725 1.9170010 1.8820028 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 11.44 14.55 19.33 20.32 26.00 35.00 eigval : 41.70 51.42 55.56 60.74 63.25 67.66 eigval : 70.45 77.53 80.07 88.96 95.35 97.85 eigval : 109.89 127.58 143.80 149.84 162.16 164.76 eigval : 167.85 169.36 173.46 178.43 191.19 199.82 eigval : 209.05 211.13 217.38 229.09 246.91 262.53 eigval : 264.66 267.33 270.28 288.08 291.12 301.39 eigval : 312.52 322.05 339.62 349.12 369.58 372.04 eigval : 379.58 387.93 393.89 395.38 400.90 411.51 eigval : 419.89 422.45 428.57 431.35 434.41 444.01 eigval : 461.41 467.06 485.35 494.36 498.54 500.85 eigval : 505.85 508.96 520.13 521.70 524.40 541.42 eigval : 548.87 551.91 560.67 582.16 584.67 588.05 eigval : 607.00 616.65 619.37 620.86 631.10 641.00 eigval : 660.50 660.68 671.85 728.75 730.56 740.19 eigval : 763.39 765.21 766.33 775.29 777.12 778.96 eigval : 789.36 790.55 793.55 800.28 805.37 806.29 eigval : 806.54 860.50 865.76 872.71 877.30 879.07 eigval : 887.90 888.92 891.86 903.84 904.88 909.76 eigval : 912.92 916.13 916.98 917.91 919.04 929.94 eigval : 932.08 932.61 933.07 933.77 937.19 957.54 eigval : 959.64 985.02 989.05 1008.59 1012.08 1026.00 eigval : 1037.88 1039.33 1039.86 1046.57 1050.46 1065.56 eigval : 1066.66 1070.21 1070.81 1072.10 1081.41 1090.79 eigval : 1099.67 1110.31 1113.27 1136.17 1142.47 1143.32 eigval : 1143.51 1143.74 1148.57 1160.54 1174.34 1180.04 eigval : 1181.26 1183.37 1188.00 1189.13 1195.64 1200.14 eigval : 1203.16 1207.33 1210.40 1212.51 1215.90 1225.75 eigval : 1229.73 1230.92 1232.27 1233.91 1235.84 1241.83 eigval : 1245.20 1254.88 1263.00 1265.12 1272.49 1276.45 eigval : 1287.99 1289.49 1291.82 1304.38 1304.97 1312.56 eigval : 1325.55 1328.27 1329.48 1330.15 1334.54 1337.08 eigval : 1341.59 1344.99 1350.10 1360.07 1375.86 1377.91 eigval : 1388.52 1389.90 1393.01 1421.11 1426.42 1429.10 eigval : 1432.64 1438.23 1439.15 1440.13 1454.10 1458.41 eigval : 1464.33 1469.99 1471.46 1477.91 1482.40 1485.01 eigval : 1499.36 1521.92 1523.97 1529.10 1545.97 1549.67 eigval : 1552.54 1598.02 1599.03 1602.53 1639.49 1642.33 eigval : 1648.23 2811.32 2839.77 2842.17 2861.56 2862.68 eigval : 2875.20 2878.48 2887.30 2887.80 2926.64 2927.89 eigval : 2931.65 2936.17 2944.54 2949.87 2963.35 2970.98 eigval : 2979.23 2994.01 3015.12 3027.16 3032.14 3042.20 eigval : 3070.90 3078.85 3080.17 3083.00 3087.18 3088.32 eigval : 3091.24 3091.87 3093.90 3097.85 3099.57 3103.05 eigval : 3107.33 3112.05 3112.48 3112.84 3257.27 3364.67 reduced masses (amu) 1: 15.13 2: 17.04 3: 18.23 4: 15.58 5: 20.75 6: 27.50 7: 12.61 8: 11.03 9: 12.70 10: 13.86 11: 11.95 12: 16.97 13: 12.81 14: 12.48 15: 11.17 16: 11.61 17: 11.97 18: 13.28 19: 12.14 20: 17.55 21: 15.89 22: 15.46 23: 12.32 24: 15.42 25: 22.09 26: 14.59 27: 13.35 28: 23.92 29: 11.66 30: 11.67 31: 11.32 32: 11.39 33: 12.60 34: 15.01 35: 19.46 36: 11.31 37: 12.78 38: 13.90 39: 14.03 40: 19.76 41: 17.79 42: 13.50 43: 12.40 44: 14.73 45: 13.48 46: 11.80 47: 13.65 48: 13.75 49: 11.22 50: 13.70 51: 9.83 52: 10.79 53: 10.42 54: 15.68 55: 12.64 56: 12.62 57: 11.13 58: 10.85 59: 11.89 60: 10.10 61: 10.24 62: 10.03 63: 9.78 64: 10.66 65: 10.89 66: 10.50 67: 11.09 68: 12.32 69: 14.09 70: 12.59 71: 12.06 72: 12.45 73: 8.14 74: 11.32 75: 12.70 76: 11.92 77: 11.97 78: 10.93 79: 10.91 80: 10.75 81: 10.02 82: 12.54 83: 10.73 84: 10.07 85: 11.36 86: 10.62 87: 13.43 88: 18.37 89: 11.01 90: 10.79 91: 5.10 92: 9.92 93: 11.10 94: 7.34 95: 7.28 96: 8.33 97: 9.12 98: 7.14 99: 7.47 100: 8.93 101: 9.17 102: 5.84 103: 7.05 104: 10.68 105: 6.68 106: 8.97 107: 11.33 108: 11.34 109: 11.43 110: 5.55 111: 5.45 112: 3.72 113: 3.74 114: 3.62 115: 11.46 116: 11.48 117: 10.84 118: 4.49 119: 4.48 120: 3.64 121: 3.54 122: 3.92 123: 3.93 124: 6.52 125: 4.47 126: 3.70 127: 6.31 128: 3.82 129: 3.50 130: 6.57 131: 3.52 132: 6.15 133: 4.53 134: 8.36 135: 8.17 136: 9.45 137: 9.75 138: 9.00 139: 8.99 140: 9.14 141: 8.33 142: 7.53 143: 7.03 144: 7.49 145: 6.55 146: 6.98 147: 7.53 148: 8.55 149: 8.64 150: 10.78 151: 7.06 152: 7.28 153: 8.82 154: 7.08 155: 7.15 156: 6.83 157: 5.39 158: 5.32 159: 8.34 160: 5.13 161: 2.62 162: 2.68 163: 2.66 164: 6.49 165: 5.09 166: 4.97 167: 6.26 168: 7.96 169: 8.39 170: 5.50 171: 5.44 172: 5.28 173: 5.38 174: 4.91 175: 4.91 176: 5.81 177: 4.34 178: 4.35 179: 4.58 180: 4.16 181: 4.58 182: 4.10 183: 3.90 184: 5.41 185: 4.45 186: 5.52 187: 8.25 188: 7.82 189: 7.35 190: 4.03 191: 6.98 192: 4.24 193: 4.40 194: 7.69 195: 6.84 196: 5.27 197: 4.41 198: 9.27 199: 9.46 200: 9.44 201: 5.11 202: 9.13 203: 8.27 204: 8.73 205: 10.92 206: 10.29 207: 10.36 208: 2.32 209: 2.17 210: 10.08 211: 10.04 212: 9.82 213: 1.96 214: 1.95 215: 1.92 216: 1.92 217: 11.13 218: 2.06 219: 11.07 220: 11.21 221: 1.91 222: 1.87 223: 2.33 224: 11.61 225: 11.64 226: 11.71 227: 12.02 228: 11.98 229: 12.01 230: 11.46 231: 11.47 232: 11.46 233: 11.62 234: 11.63 235: 11.69 236: 1.84 237: 1.88 238: 1.79 239: 1.58 240: 1.90 241: 1.77 242: 1.72 243: 1.54 244: 1.51 245: 1.67 246: 1.74 247: 1.76 248: 1.75 249: 1.71 250: 1.68 251: 1.72 252: 1.72 253: 1.74 254: 1.80 255: 1.77 256: 1.81 257: 1.80 258: 1.77 259: 1.82 260: 1.78 261: 1.82 262: 1.80 263: 1.80 264: 1.77 265: 1.77 266: 1.81 267: 1.82 268: 1.82 269: 1.88 270: 1.89 271: 1.87 272: 1.88 273: 1.89 274: 1.88 275: 1.74 276: 1.86 IR intensities (km·mol⁻¹) 1: 1.65 2: 2.29 3: 1.45 4: 0.99 5: 0.90 6: 3.05 7: 1.38 8: 0.37 9: 1.61 10: 0.65 11: 0.95 12: 0.80 13: 2.35 14: 0.81 15: 0.47 16: 0.44 17: 3.02 18: 0.13 19: 2.45 20: 1.25 21: 0.12 22: 1.73 23: 0.60 24: 2.52 25: 1.96 26: 3.97 27: 4.29 28: 2.63 29: 1.59 30: 6.26 31: 3.04 32: 2.11 33: 0.21 34: 2.32 35: 1.62 36: 0.75 37: 1.01 38: 0.09 39: 2.52 40: 2.87 41: 5.48 42: 2.68 43: 2.86 44: 2.70 45: 0.68 46: 1.97 47: 10.21 48: 5.04 49: 3.02 50: 15.41 51: 24.88 52: 11.31 53: 7.40 54: 9.85 55: 9.10 56: 8.14 57: 2.89 58: 15.59 59: 2.82 60: 7.20 61: 4.88 62: 12.35 63: 4.76 64: 46.64 65: 18.69 66: 7.10 67: 27.68 68: 15.72 69: 22.36 70: 2.14 71: 4.23 72: 4.38 73: 25.67 74: 13.97 75: 29.04 76: 4.34 77: 8.06 78: 42.09 79: 14.80 80: 8.21 81: 7.28 82: 2.05 83: 9.43 84: 1.86 85: 30.54 86: 13.69 87: 15.47 88: 11.51 89: 1.95 90: 5.31 91:122.11 92: 12.54 93: 18.66 94: 9.17 95: 11.06 96: 12.99 97: 72.39 98:106.54 99: 21.26 100: 10.94 101: 6.30 102: 12.43 103: 41.75 104: 8.94 105: 27.61 106: 9.21 107: 1.70 108: 1.18 109: 1.00 110: 2.24 111: 8.89 112: 3.68 113: 0.73 114: 0.52 115: 14.64 116: 23.71 117: 58.42 118: 2.17 119: 1.87 120: 26.33 121: 7.88 122: 0.30 123: 0.71 124: 73.88 125: 17.69 126: 1.95 127: 11.66 128: 1.90 129: 0.55 130: 13.68 131: 0.05 132: 6.74 133: 73.88 134: 32.06 135: 14.77 136: 11.84 137: 19.65 138: 4.66 139: 5.40 140: 3.45 141: 17.98 142: 27.18 143: 3.81 144: 10.66 145: 2.51 146: 3.72 147: 17.41 148: 11.56 149: 13.36 150: 20.16 151: 2.75 152: 9.13 153: 46.71 154: 2.40 155: 31.31 156: 6.93 157: 1.34 158: 5.96 159: 14.12 160: 10.78 161: 5.00 162: 10.81 163: 9.00 164: 7.39 165: 9.24 166: 3.29 167: 0.46 168: 0.76 169: 1.94 170: 5.63 171: 1.70 172: 10.19 173: 8.80 174: 3.75 175: 22.49 176: 11.39 177: 15.59 178: 37.42 179: 13.91 180: 30.97 181: 6.83 182: 8.65 183: 21.22 184: 1.66 185: 14.00 186: 6.35 187: 3.41 188: 6.88 189: 5.98 190: 6.37 191: 4.59 192: 1.41 193: 0.95 194: 11.41 195: 29.31 196: 25.04 197: 10.39 198: 81.14 199: 85.05 200: 32.51 201: 6.65 202: 78.62 203: 6.69 204: 7.85 205: 74.23 206: 51.61 207: 61.15 208: 5.67 209: 31.56 210:140.85 211: 97.27 212: 10.22 213: 6.98 214: 6.88 215: 9.85 216: 11.98 217:109.78 218: 24.20 219:382.72 220:266.25 221: 4.09 222: 4.80 223: 32.40 224: 7.30 225: 36.94 226: 28.61 227:319.23 228:270.96 229:469.02 230: 3.75 231: 1.97 232: 3.65 233:260.31 234:280.38 235:188.80 236: 20.50 237: 21.00 238: 28.61 239: 64.84 240: 10.21 241: 32.22 242: 30.09 243: 58.76 244: 57.33 245: 19.28 246: 19.65 247: 56.66 248: 42.66 249: 9.77 250: 46.41 251: 10.22 252: 7.47 253: 6.76 254: 64.92 255: 79.97 256: 6.24 257: 2.56 258: 48.90 259: 12.64 260: 10.40 261: 5.91 262: 2.77 263: 2.25 264: 3.50 265: 2.88 266: 21.37 267: 11.71 268: 15.45 269: 40.76 270: 37.82 271: 29.85 272: 10.49 273: 37.06 274: 68.79 275: 1.43 276: 32.29 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: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 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 270 : : # 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 11.44 -2.30880 ( 0.27%) -1.49344 ( 99.73%) -1.49566 2 14.55 -2.16639 ( 0.71%) -1.42222 ( 99.29%) -1.42751 3 19.33 -1.99830 ( 2.18%) -1.33813 ( 97.82%) -1.35254 4 20.32 -1.96859 ( 2.66%) -1.32327 ( 97.34%) -1.34041 5 26.00 -1.82266 ( 6.81%) -1.25023 ( 93.19%) -1.28924 6 35.00 -1.64684 ( 19.37%) -1.16217 ( 80.63%) -1.25604 7 41.70 -1.54347 ( 32.60%) -1.11034 ( 67.40%) -1.25153 8 51.42 -1.41982 ( 52.79%) -1.04826 ( 47.21%) -1.24442 9 55.56 -1.37417 ( 60.39%) -1.02531 ( 39.61%) -1.23599 10 60.74 -1.32171 ( 68.53%) -0.99890 ( 31.47%) -1.22012 11 63.25 -1.29787 ( 71.92%) -0.98689 ( 28.08%) -1.21054 12 67.66 -1.25827 ( 77.03%) -0.96693 ( 22.97%) -1.19135 13 70.45 -1.23455 ( 79.76%) -0.95496 ( 20.24%) -1.17797 14 77.53 -1.17845 ( 85.25%) -0.92661 ( 14.75%) -1.14130 15 80.07 -1.15954 ( 86.80%) -0.91705 ( 13.20%) -1.12754 16 88.96 -1.09803 ( 90.93%) -0.88586 ( 9.07%) -1.07878 17 95.35 -1.05762 ( 92.97%) -0.86532 ( 7.03%) -1.04410 18 97.85 -1.04254 ( 93.62%) -0.85765 ( 6.38%) -1.03074 19 109.89 -0.97523 ( 95.89%) -0.82328 ( 4.11%) -0.96898 20 127.58 -0.88916 ( 97.69%) -0.77906 ( 2.31%) -0.88663 21 143.80 -0.82071 ( 98.56%) -0.74360 ( 1.44%) -0.81960 22 149.84 -0.79732 ( 98.78%) -0.73141 ( 1.22%) -0.79652 23 162.16 -0.75268 ( 99.10%) -0.70801 ( 0.90%) -0.75228 24 164.76 -0.74370 ( 99.16%) -0.70328 ( 0.84%) -0.74336 25 167.85 -0.73328 ( 99.22%) -0.69779 ( 0.78%) -0.73300 26 169.36 -0.72827 ( 99.25%) -0.69514 ( 0.75%) -0.72802 27 173.46 -0.71487 ( 99.31%) -0.68805 ( 0.69%) -0.71468 28 178.43 -0.69909 ( 99.39%) -0.67967 ( 0.61%) -0.69897 29 191.19 -0.66076 ( 99.53%) -0.65921 ( 0.47%) -0.66076 30 199.82 -0.63647 ( 99.61%) -0.64613 ( 0.39%) -0.63651 31 209.05 -0.61178 ( 99.67%) -0.63275 ( 0.33%) -0.61184 32 211.13 -0.60640 ( 99.69%) -0.62982 ( 0.31%) -0.60647 33 217.38 -0.59058 ( 99.72%) -0.62118 ( 0.28%) -0.59066 34 229.09 -0.56232 ( 99.77%) -0.60563 ( 0.23%) -0.56242 35 246.91 -0.52251 ( 99.83%) -0.58344 ( 0.17%) -0.52261 36 262.53 -0.49043 ( 99.87%) -0.56528 ( 0.13%) -0.49053 37 264.66 -0.48624 ( 99.87%) -0.56289 ( 0.13%) -0.48633 38 267.33 -0.48104 ( 99.88%) -0.55991 ( 0.12%) -0.48114 39 270.28 -0.47538 ( 99.88%) -0.55666 ( 0.12%) -0.47548 40 288.08 -0.44282 ( 99.91%) -0.53776 ( 0.09%) -0.44290 41 291.12 -0.43752 ( 99.91%) -0.53466 ( 0.09%) -0.43761 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.357E+21 27033.401 168.153 168.643 ROT 0.684E+08 888.752 2.981 38.834 INT 0.244E+29 27922.153 171.134 207.477 TR 0.203E+29 1481.254 4.968 45.742 TOT 29403.4068 176.1022 253.2189 1059.4679 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.468573E-01 0.769325E+00 0.120312E+00 0.649012E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.801206213595 Eh :: ::.................................................:: :: total energy -138.450218689404 Eh :: :: zero point energy 0.722467638785 Eh :: :: G(RRHO) w/o ZPVE -0.073455162976 Eh :: :: G(RRHO) contrib. 0.649012475809 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.450218689404 Eh | | TOTAL ENTHALPY -137.680893739269 Eh | | TOTAL FREE ENERGY -137.801206213595 Eh | | GRADIENT NORM 0.000328438216 Eh/α | | HOMO-LUMO GAP 0.464883105226 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:25.142 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 25.727 sec * cpu-time: 0 d, 0 h, 4 min, 22.260 sec * ratio c/w: 10.194 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.486 sec * cpu-time: 0 d, 0 h, 0 min, 4.307 sec * ratio c/w: 8.862 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.334 sec * cpu-time: 0 d, 0 h, 1 min, 20.517 sec * ratio c/w: 10.979 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 17.490 sec * cpu-time: 0 d, 0 h, 2 min, 54.618 sec * ratio c/w: 9.984 speedup