----------------------------------------------------------- | ===================== | | 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 09:44:13.058 ------------------------------------------------- | 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 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 128 1 fragment masses (1/2) : 860.01 1.01 CMA distance (Bohr) : 9.426 constraining FC (au) : 0.0500 ######################################################################## [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 300 : : # atomic orbitals 299 : : # shells 185 : : # electrons 317 : : 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 -176.2698624 -0.176270E+03 0.226E-05 0.71 0.0 T 2 -176.2698624 0.770228E-11 0.302E-05 0.71 291.3 T 3 -176.2698624 -0.113687E-10 0.105E-05 0.71 841.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7558488 -20.5677 ... ... ... ... 153 2.0000 -0.3932332 -10.7004 154 2.0000 -0.3647796 -9.9262 155 2.0000 -0.3495701 -9.5123 156 2.0000 -0.3437916 -9.3550 157 2.0000 -0.3378089 -9.1922 158 2.0000 -0.3210689 -8.7367 159 1.0000 -0.2555280 -6.9533 (HOMO) 160 0.0000 -0.2295527 -6.2464 (LUMO) 161 -0.2219485 -6.0395 162 -0.2150883 -5.8528 163 -0.2110530 -5.7430 164 -0.2027803 -5.5179 ... ... ... 299 1.9774453 53.8090 ------------------------------------------------------------- HL-Gap 0.0259753 Eh 0.7068 eV Fermi-level -0.2654195 Eh -7.2224 eV SCC (total) 0 d, 0 h, 0 min, 0.195 sec SCC setup ... 0 min, 0.003 sec ( 1.722%) Dispersion ... 0 min, 0.002 sec ( 1.220%) classical contributions ... 0 min, 0.000 sec ( 0.198%) integral evaluation ... 0 min, 0.020 sec ( 10.126%) iterations ... 0 min, 0.091 sec ( 46.373%) molecular gradient ... 0 min, 0.077 sec ( 39.575%) printout ... 0 min, 0.001 sec ( 0.761%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -174.355496228197 Eh :: :: total w/o Gsasa/hb -174.310238677093 Eh :: :: gradient norm 0.099200466311 Eh/a0 :: :: HOMO-LUMO gap 0.706823733993 eV :: ::.................................................:: :: SCC energy -176.269862367904 Eh :: :: -> isotropic ES 0.292085602668 Eh :: :: -> anisotropic ES 0.024398524878 Eh :: :: -> anisotropic XC 0.078675568601 Eh :: :: -> dispersion -0.165468903329 Eh :: :: -> Gsolv -0.079853369885 Eh :: :: -> Gelec -0.034595818781 Eh :: :: -> Gsasa -0.049781430975 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.904882909260 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000386 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 387 : : ANC micro-cycles 20 : : degrees of freedom 381 : :.................................................: : 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 9.9802604112383415E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010026 0.010054 0.010098 0.010187 0.010199 0.010267 0.010350 0.010448 0.010524 0.010812 Highest eigenvalues 2.033605 2.046036 2.069296 2.411072 2.412041 2.415839 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -176.2698624 -0.176270E+03 0.114E-05 0.71 0.0 T 2 -176.2698624 0.460432E-11 0.224E-05 0.71 392.2 T 3 -176.2698624 -0.466116E-11 0.182E-06 0.71 4833.9 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.076 sec * total energy : -174.3554962 Eh change 0.1875833E-11 Eh gradient norm : 0.0992005 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3809735 α lambda -0.1947907E-01 maximum displ.: 0.0938736 α in ANC's #55, #80, #150, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -176.3644784 -0.176364E+03 0.213E-01 0.98 0.0 T 2 -176.3637214 0.756993E-03 0.329E-01 1.01 1.0 T 3 -176.3650148 -0.129339E-02 0.944E-02 0.99 1.0 T 4 -176.3649584 0.564061E-04 0.768E-02 0.97 1.0 T 5 -176.3650514 -0.930431E-04 0.189E-02 0.99 1.0 T 6 -176.3650578 -0.639738E-05 0.119E-02 0.99 1.0 T 7 -176.3650589 -0.111570E-05 0.414E-03 0.99 2.1 T 8 -176.3650591 -0.140992E-06 0.175E-03 0.99 5.0 T 9 -176.3650591 0.308140E-08 0.170E-03 0.99 5.2 T 10 -176.3650591 -0.342051E-07 0.600E-04 0.99 14.7 T 11 -176.3650591 0.102477E-08 0.367E-04 0.99 24.0 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.076 sec * total energy : -174.3685684 Eh change -0.1307214E-01 Eh gradient norm : 0.0419037 Eh/α predicted -0.1115322E-01 ( -14.68%) displ. norm : 0.3642522 α lambda -0.5928943E-02 maximum displ.: 0.1045406 α in ANC's #31, #55, #35, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -176.4149547 -0.176415E+03 0.129E-01 1.03 0.0 T 2 -176.4142970 0.657632E-03 0.245E-01 1.04 1.0 T 3 -176.4152989 -0.100187E-02 0.428E-02 1.04 1.0 T 4 -176.4152467 0.522176E-04 0.404E-02 1.03 1.0 T 5 -176.4153065 -0.597697E-04 0.135E-02 1.03 1.0 T 6 -176.4153088 -0.229149E-05 0.117E-02 1.03 1.0 T 7 -176.4153103 -0.150973E-05 0.239E-03 1.03 3.7 T 8 -176.4153104 -0.922697E-07 0.140E-03 1.03 6.3 T 9 -176.4153104 -0.172937E-07 0.141E-03 1.03 6.3 T 10 -176.4153104 -0.647253E-08 0.418E-04 1.03 21.1 T 11 -176.4153104 -0.233723E-08 0.207E-04 1.03 42.6 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.077 sec * total energy : -174.3721975 Eh change -0.3629127E-02 Eh gradient norm : 0.0160372 Eh/α predicted -0.3357797E-02 ( -7.48%) displ. norm : 0.3272863 α lambda -0.1751346E-02 maximum displ.: 0.1203928 α in ANC's #31, #13, #55, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -176.4192524 -0.176419E+03 0.921E-02 1.09 0.0 T 2 -176.4190103 0.242106E-03 0.153E-01 1.11 1.0 T 3 -176.4194168 -0.406527E-03 0.376E-02 1.10 1.0 T 4 -176.4194148 0.199126E-05 0.293E-02 1.09 1.0 T 5 -176.4194224 -0.758423E-05 0.103E-02 1.10 1.0 T 6 -176.4194240 -0.157379E-05 0.728E-03 1.10 1.2 T 7 -176.4194245 -0.520099E-06 0.223E-03 1.09 4.0 T 8 -176.4194246 -0.698871E-07 0.964E-04 1.10 9.1 T 9 -176.4194246 -0.401121E-08 0.780E-04 1.10 11.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.077 sec * total energy : -174.3733902 Eh change -0.1192670E-02 Eh gradient norm : 0.0098758 Eh/α predicted -0.9696185E-03 ( -18.70%) displ. norm : 0.3740470 α lambda -0.1156049E-02 maximum displ.: 0.1400156 α in ANC's #31, #13, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -176.4152845 -0.176415E+03 0.632E-02 1.07 0.0 T 2 -176.4150904 0.194057E-03 0.997E-02 1.07 1.0 T 3 -176.4153966 -0.306238E-03 0.311E-02 1.07 1.0 T 4 -176.4153747 0.219444E-04 0.225E-02 1.07 1.0 T 5 -176.4153981 -0.233588E-04 0.985E-03 1.07 1.0 T 6 -176.4154014 -0.338230E-05 0.644E-03 1.07 1.4 T 7 -176.4154019 -0.435672E-06 0.201E-03 1.07 4.4 T 8 -176.4154021 -0.197649E-06 0.819E-04 1.07 10.7 T 9 -176.4154021 -0.210022E-08 0.894E-04 1.07 9.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.077 sec * total energy : -174.3741777 Eh change -0.7875215E-03 Eh gradient norm : 0.0087290 Eh/α predicted -0.6589100E-03 ( -16.33%) displ. norm : 0.3537734 α lambda -0.6842800E-03 maximum displ.: 0.1367309 α in ANC's #13, #31, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -176.4102211 -0.176410E+03 0.388E-02 1.08 0.0 T 2 -176.4101995 0.216147E-04 0.358E-02 1.08 1.0 T 3 -176.4102349 -0.353588E-04 0.280E-02 1.08 1.0 T 4 -176.4102451 -0.101905E-04 0.174E-02 1.08 1.0 T 5 -176.4102486 -0.353888E-05 0.558E-03 1.08 1.6 T 6 -176.4102501 -0.154656E-05 0.252E-03 1.08 3.5 T 7 -176.4102502 -0.490298E-07 0.145E-03 1.08 6.1 T 8 -176.4102502 -0.125962E-07 0.474E-04 1.08 18.6 T 9 -176.4102502 -0.188749E-09 0.515E-04 1.08 17.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.076 sec * total energy : -174.3746770 Eh change -0.4993324E-03 Eh gradient norm : 0.0081940 Eh/α predicted -0.3849615E-03 ( -22.90%) displ. norm : 0.3830614 α lambda -0.5565218E-03 maximum displ.: 0.1596684 α in ANC's #13, #12, #26, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -176.4082064 -0.176408E+03 0.428E-02 1.08 0.0 T 2 -176.4082017 0.477212E-05 0.584E-02 1.07 1.0 T 3 -176.4082171 -0.154370E-04 0.193E-02 1.07 1.0 T 4 -176.4082155 0.163198E-05 0.144E-02 1.07 1.0 T 5 -176.4082178 -0.233522E-05 0.381E-03 1.07 2.3 T 6 -176.4082179 -0.111698E-06 0.131E-03 1.07 6.7 T 7 -176.4082179 -0.800543E-08 0.142E-03 1.07 6.2 T 8 -176.4082180 -0.401665E-07 0.453E-04 1.07 19.5 T 9 -176.4082180 -0.223829E-08 0.410E-04 1.07 21.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.076 sec * total energy : -174.3751003 Eh change -0.4232400E-03 Eh gradient norm : 0.0078006 Eh/α predicted -0.3190942E-03 ( -24.61%) displ. norm : 0.4110339 α lambda -0.5010365E-03 maximum displ.: 0.1741663 α in ANC's #13, #12, #26, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -176.4098110 -0.176410E+03 0.452E-02 1.08 0.0 T 2 -176.4097923 0.187095E-04 0.709E-02 1.07 1.0 T 3 -176.4098269 -0.345997E-04 0.195E-02 1.07 1.0 T 4 -176.4098254 0.149047E-05 0.193E-02 1.08 1.0 T 5 -176.4098272 -0.175971E-05 0.692E-03 1.07 1.3 T 6 -176.4098278 -0.577272E-06 0.180E-03 1.08 4.9 T 7 -176.4098278 -0.211647E-07 0.146E-03 1.08 6.0 T 8 -176.4098278 -0.210652E-07 0.512E-04 1.08 17.2 T 9 -176.4098278 -0.218080E-09 0.411E-04 1.08 21.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.077 sec * total energy : -174.3754842 Eh change -0.3839057E-03 Eh gradient norm : 0.0066239 Eh/α predicted -0.2928509E-03 ( -23.72%) displ. norm : 0.4206413 α lambda -0.4257702E-03 maximum displ.: 0.1785249 α in ANC's #13, #12, #26, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -176.4128264 -0.176413E+03 0.451E-02 1.07 0.0 T 2 -176.4128064 0.200211E-04 0.659E-02 1.07 1.0 T 3 -176.4128418 -0.354080E-04 0.206E-02 1.07 1.0 T 4 -176.4128403 0.149609E-05 0.196E-02 1.07 1.0 T 5 -176.4128423 -0.196608E-05 0.694E-03 1.07 1.3 T 6 -176.4128428 -0.548320E-06 0.187E-03 1.07 4.7 T 7 -176.4128429 -0.265792E-07 0.134E-03 1.07 6.6 T 8 -176.4128429 -0.191702E-07 0.455E-04 1.07 19.4 T 9 -176.4128429 0.155097E-09 0.401E-04 1.07 22.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.077 sec * total energy : -174.3758115 Eh change -0.3273031E-03 Eh gradient norm : 0.0054194 Eh/α predicted -0.2505535E-03 ( -23.45%) displ. norm : 0.4243510 α lambda -0.3582277E-03 maximum displ.: 0.1816964 α in ANC's #12, #13, #26, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -176.4156821 -0.176416E+03 0.402E-02 1.07 0.0 T 2 -176.4156739 0.816676E-05 0.472E-02 1.07 1.0 T 3 -176.4156890 -0.150592E-04 0.217E-02 1.07 1.0 T 4 -176.4156890 -0.184155E-07 0.161E-02 1.07 1.0 T 5 -176.4156904 -0.145947E-05 0.464E-03 1.07 1.9 T 6 -176.4156906 -0.183270E-06 0.163E-03 1.07 5.4 T 7 -176.4156906 -0.219763E-07 0.107E-03 1.07 8.2 T 8 -176.4156906 -0.988013E-08 0.362E-04 1.07 24.3 T 9 -176.4156906 0.778755E-10 0.280E-04 1.07 31.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.077 sec * total energy : -174.3760887 Eh change -0.2771996E-03 Eh gradient norm : 0.0047888 Eh/α predicted -0.2113752E-03 ( -23.75%) displ. norm : 0.4396682 α lambda -0.3138541E-03 maximum displ.: 0.1877329 α in ANC's #12, #13, #26, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -176.4167593 -0.176417E+03 0.377E-02 1.06 0.0 T 2 -176.4167588 0.451876E-06 0.343E-02 1.06 1.0 T 3 -176.4167609 -0.213597E-05 0.254E-02 1.06 1.0 T 4 -176.4167628 -0.185746E-05 0.107E-02 1.06 1.0 T 5 -176.4167635 -0.675004E-06 0.287E-03 1.06 3.1 T 6 -176.4167635 -0.697452E-07 0.955E-04 1.06 9.2 T 7 -176.4167635 -0.183621E-08 0.101E-03 1.06 8.7 T 8 -176.4167635 -0.690378E-08 0.310E-04 1.06 28.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.077 sec * total energy : -174.3763337 Eh change -0.2450699E-03 Eh gradient norm : 0.0048588 Eh/α predicted -0.1872641E-03 ( -23.59%) displ. norm : 0.4527780 α lambda -0.2925120E-03 maximum displ.: 0.1880629 α in ANC's #12, #13, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -176.4170691 -0.176417E+03 0.372E-02 1.06 0.0 T 2 -176.4170601 0.906830E-05 0.393E-02 1.06 1.0 T 3 -176.4170714 -0.113526E-04 0.257E-02 1.06 1.0 T 4 -176.4170704 0.103222E-05 0.111E-02 1.05 1.0 T 5 -176.4170748 -0.438789E-05 0.266E-03 1.06 3.3 T 6 -176.4170749 -0.138018E-06 0.136E-03 1.06 6.5 T 7 -176.4170749 -0.400567E-08 0.797E-04 1.06 11.1 T 8 -176.4170749 -0.117672E-07 0.516E-04 1.06 17.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.077 sec * total energy : -174.3765621 Eh change -0.2283829E-03 Eh gradient norm : 0.0052616 Eh/α predicted -0.1762447E-03 ( -22.83%) displ. norm : 0.4588196 α lambda -0.2694088E-03 maximum displ.: 0.1816590 α in ANC's #12, #13, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -176.4158115 -0.176416E+03 0.408E-02 1.05 0.0 T 2 -176.4157854 0.260785E-04 0.564E-02 1.05 1.0 T 3 -176.4158236 -0.381862E-04 0.217E-02 1.05 1.0 T 4 -176.4158138 0.972829E-05 0.139E-02 1.05 1.0 T 5 -176.4158245 -0.106678E-04 0.429E-03 1.05 2.1 T 6 -176.4158249 -0.412639E-06 0.199E-03 1.05 4.4 T 7 -176.4158249 -0.306097E-07 0.830E-04 1.05 10.6 T 8 -176.4158250 -0.224512E-07 0.556E-04 1.05 15.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.076 sec * total energy : -174.3767674 Eh change -0.2052851E-03 Eh gradient norm : 0.0048677 Eh/α predicted -0.1630630E-03 ( -20.57%) displ. norm : 0.4096479 α lambda -0.2292835E-03 maximum displ.: 0.1457642 α in ANC's #12, #1, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -176.4159606 -0.176416E+03 0.405E-02 1.04 0.0 T 2 -176.4159216 0.390841E-04 0.672E-02 1.04 1.0 T 3 -176.4159762 -0.546183E-04 0.173E-02 1.04 1.0 T 4 -176.4159657 0.104567E-04 0.148E-02 1.04 1.0 T 5 -176.4159766 -0.108586E-04 0.500E-03 1.04 1.8 T 6 -176.4159769 -0.308326E-06 0.158E-03 1.04 5.6 T 7 -176.4159769 -0.382045E-08 0.936E-04 1.04 9.4 T 8 -176.4159769 -0.426240E-07 0.487E-04 1.04 18.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.077 sec * total energy : -174.3769356 Eh change -0.1681627E-03 Eh gradient norm : 0.0041410 Eh/α predicted -0.1338816E-03 ( -20.39%) displ. norm : 0.3832932 α lambda -0.1833763E-03 maximum displ.: 0.1447120 α in ANC's #1, #6, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -176.4141590 -0.176414E+03 0.393E-02 1.04 0.0 T 2 -176.4141294 0.295744E-04 0.627E-02 1.04 1.0 T 3 -176.4141708 -0.413173E-04 0.171E-02 1.04 1.0 T 4 -176.4141660 0.473384E-05 0.122E-02 1.04 1.0 T 5 -176.4141713 -0.526395E-05 0.417E-03 1.04 2.1 T 6 -176.4141714 -0.913788E-07 0.164E-03 1.04 5.4 T 7 -176.4141715 -0.643920E-07 0.823E-04 1.04 10.7 T 8 -176.4141715 -0.262237E-07 0.532E-04 1.04 16.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.077 sec * total energy : -174.3770715 Eh change -0.1359694E-03 Eh gradient norm : 0.0044828 Eh/α predicted -0.1051589E-03 ( -22.66%) displ. norm : 0.3371263 α lambda -0.1793343E-03 maximum displ.: 0.1418035 α in ANC's #1, #6, #18, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -176.4162066 -0.176416E+03 0.366E-02 1.04 0.0 T 2 -176.4161890 0.175782E-04 0.579E-02 1.04 1.0 T 3 -176.4162153 -0.262877E-04 0.152E-02 1.04 1.0 T 4 -176.4162149 0.411572E-06 0.852E-03 1.04 1.0 T 5 -176.4162158 -0.923204E-06 0.509E-03 1.04 1.7 T 6 -176.4162160 -0.228799E-06 0.907E-04 1.04 9.7 T 7 -176.4162160 0.184019E-07 0.953E-04 1.04 9.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.077 sec * total energy : -174.3772048 Eh change -0.1332569E-03 Eh gradient norm : 0.0044620 Eh/α predicted -0.9985889E-04 ( -25.06%) displ. norm : 0.4005397 α lambda -0.1899839E-03 maximum displ.: 0.1734612 α in ANC's #1, #6, #18, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -176.4142266 -0.176414E+03 0.381E-02 1.05 0.0 T 2 -176.4142196 0.693250E-05 0.465E-02 1.04 1.0 T 3 -176.4142310 -0.114128E-04 0.205E-02 1.04 1.0 T 4 -176.4142314 -0.317791E-06 0.948E-03 1.05 1.0 T 5 -176.4142327 -0.136295E-05 0.429E-03 1.04 2.1 T 6 -176.4142329 -0.146728E-06 0.103E-03 1.04 8.6 T 7 -176.4142329 -0.268955E-09 0.977E-04 1.04 9.0 T 8 -176.4142329 -0.943902E-08 0.341E-04 1.04 25.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.077 sec * total energy : -174.3773498 Eh change -0.1450033E-03 Eh gradient norm : 0.0050929 Eh/α predicted -0.1102334E-03 ( -23.98%) displ. norm : 0.3933199 α lambda -0.2237152E-03 maximum displ.: 0.1745259 α in ANC's #1, #6, #28, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -176.4170098 -0.176417E+03 0.403E-02 1.05 0.0 T 2 -176.4170040 0.574956E-05 0.455E-02 1.05 1.0 T 3 -176.4170186 -0.145875E-04 0.218E-02 1.05 1.0 T 4 -176.4170162 0.242234E-05 0.150E-02 1.05 1.0 T 5 -176.4170203 -0.407966E-05 0.476E-03 1.05 1.8 T 6 -176.4170210 -0.793653E-06 0.169E-03 1.05 5.2 T 7 -176.4170211 -0.145105E-07 0.119E-03 1.05 7.4 T 8 -176.4170211 -0.102227E-07 0.526E-04 1.05 16.8 T 9 -176.4170211 -0.130956E-08 0.476E-04 1.05 18.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.075 sec * total energy : -174.3775042 Eh change -0.1544363E-03 Eh gradient norm : 0.0049832 Eh/α predicted -0.1291676E-03 ( -16.36%) displ. norm : 0.3965465 α lambda -0.1738043E-03 maximum displ.: 0.1814771 α in ANC's #1, #6, #18, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -176.4148009 -0.176415E+03 0.387E-02 1.05 0.0 T 2 -176.4147933 0.757749E-05 0.457E-02 1.05 1.0 T 3 -176.4148069 -0.136269E-04 0.211E-02 1.05 1.0 T 4 -176.4148055 0.141739E-05 0.119E-02 1.05 1.0 T 5 -176.4148084 -0.289235E-05 0.428E-03 1.05 2.1 T 6 -176.4148090 -0.593097E-06 0.153E-03 1.05 5.8 T 7 -176.4148090 -0.481330E-08 0.987E-04 1.05 8.9 T 8 -176.4148090 -0.570060E-08 0.409E-04 1.05 21.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.076 sec * total energy : -174.3776313 Eh change -0.1270918E-03 Eh gradient norm : 0.0047355 Eh/α predicted -0.1005694E-03 ( -20.87%) displ. norm : 0.3226207 α lambda -0.1702302E-03 maximum displ.: 0.1503654 α in ANC's #1, #6, #28, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -176.4161306 -0.176416E+03 0.358E-02 1.05 0.0 T 2 -176.4161204 0.101669E-04 0.488E-02 1.05 1.0 T 3 -176.4161374 -0.170164E-04 0.171E-02 1.05 1.0 T 4 -176.4161356 0.180275E-05 0.124E-02 1.05 1.0 T 5 -176.4161384 -0.272655E-05 0.376E-03 1.05 2.3 T 6 -176.4161386 -0.237647E-06 0.153E-03 1.05 5.8 T 7 -176.4161386 -0.113080E-07 0.868E-04 1.05 10.1 T 8 -176.4161386 -0.357775E-08 0.354E-04 1.05 24.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.077 sec * total energy : -174.3777554 Eh change -0.1240749E-03 Eh gradient norm : 0.0043796 Eh/α predicted -0.9397742E-04 ( -24.26%) displ. norm : 0.3740731 α lambda -0.1441011E-03 maximum displ.: 0.1793774 α in ANC's #1, #6, #9, ... * RMSD in coord.: 0.5189929 α energy gain -0.2225917E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9715916493379742E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010011 0.010035 0.010086 0.010105 0.010191 0.010211 0.010276 0.010377 0.010480 0.010622 0.010807 Highest eigenvalues 2.149265 2.175167 2.187491 2.510272 2.516000 2.529453 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -176.4149502 -0.176415E+03 0.397E-02 1.05 0.0 T 2 -176.4149361 0.140761E-04 0.574E-02 1.05 1.0 T 3 -176.4149566 -0.204796E-04 0.184E-02 1.05 1.0 T 4 -176.4149560 0.617295E-06 0.110E-02 1.05 1.0 T 5 -176.4149576 -0.165995E-05 0.335E-03 1.05 2.6 T 6 -176.4149578 -0.144467E-06 0.103E-03 1.05 8.6 T 7 -176.4149578 -0.945590E-09 0.112E-03 1.05 7.9 T 8 -176.4149578 -0.909631E-08 0.301E-04 1.05 29.2 T 9 -176.4149578 0.325429E-09 0.316E-04 1.05 27.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.076 sec * total energy : -174.3778638 Eh change -0.1084491E-03 Eh gradient norm : 0.0044257 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0467839 α lambda -0.5872754E-04 maximum displ.: 0.0165221 α in ANC's #4, #25, #39, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -176.4168034 -0.176417E+03 0.733E-03 1.05 0.0 T 2 -176.4168035 -0.927463E-07 0.976E-03 1.05 1.0 T 3 -176.4168041 -0.592821E-06 0.360E-03 1.05 2.4 T 4 -176.4168041 -0.184614E-07 0.182E-03 1.05 4.8 T 5 -176.4168042 -0.269103E-07 0.167E-03 1.05 5.3 T 6 -176.4168042 -0.159653E-07 0.254E-04 1.05 34.6 T 7 -176.4168042 0.178886E-09 0.384E-04 1.05 22.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.077 sec * total energy : -174.3779107 Eh change -0.4689002E-04 Eh gradient norm : 0.0021499 Eh/α predicted -0.2957206E-04 ( -36.93%) displ. norm : 0.1218918 α lambda -0.8365134E-04 maximum displ.: 0.0472197 α in ANC's #4, #1, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -176.4185767 -0.176419E+03 0.164E-02 1.05 0.0 T 2 -176.4185749 0.179044E-05 0.241E-02 1.05 1.0 T 3 -176.4185794 -0.450695E-05 0.748E-03 1.05 1.2 T 4 -176.4185794 0.617634E-07 0.512E-03 1.05 1.7 T 5 -176.4185796 -0.228681E-06 0.277E-03 1.05 3.2 T 6 -176.4185797 -0.647299E-07 0.642E-04 1.05 13.7 T 7 -176.4185797 -0.151786E-08 0.774E-04 1.05 11.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.077 sec * total energy : -174.3779662 Eh change -0.5546159E-04 Eh gradient norm : 0.0020293 Eh/α predicted -0.4244726E-04 ( -23.47%) displ. norm : 0.1158997 α lambda -0.4170908E-04 maximum displ.: 0.0481840 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -176.4185120 -0.176419E+03 0.124E-02 1.05 0.0 T 2 -176.4185110 0.976448E-06 0.157E-02 1.05 1.0 T 3 -176.4185133 -0.221875E-05 0.694E-03 1.05 1.3 T 4 -176.4185132 0.796273E-07 0.326E-03 1.05 2.7 T 5 -176.4185134 -0.221390E-06 0.210E-03 1.05 4.2 T 6 -176.4185135 -0.854764E-07 0.525E-04 1.05 16.8 T 7 -176.4185135 -0.119692E-08 0.403E-04 1.05 21.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.076 sec * total energy : -174.3780000 Eh change -0.3375487E-04 Eh gradient norm : 0.0028499 Eh/α predicted -0.2135523E-04 ( -36.73%) displ. norm : 0.2081763 α lambda -0.6713781E-04 maximum displ.: 0.0883943 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -176.4174632 -0.176417E+03 0.211E-02 1.05 0.0 T 2 -176.4174599 0.322490E-05 0.268E-02 1.05 1.0 T 3 -176.4174655 -0.555752E-05 0.118E-02 1.05 1.0 T 4 -176.4174654 0.748562E-07 0.543E-03 1.05 1.6 T 5 -176.4174659 -0.525623E-06 0.257E-03 1.05 3.4 T 6 -176.4174661 -0.140883E-06 0.860E-04 1.05 10.2 T 7 -176.4174661 0.564057E-09 0.575E-04 1.05 15.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.078 sec * total energy : -174.3780506 Eh change -0.5069294E-04 Eh gradient norm : 0.0029129 Eh/α predicted -0.3502419E-04 ( -30.91%) displ. norm : 0.2173434 α lambda -0.5963780E-04 maximum displ.: 0.0962462 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -176.4162573 -0.176416E+03 0.205E-02 1.05 0.0 T 2 -176.4162550 0.226100E-05 0.248E-02 1.05 1.0 T 3 -176.4162586 -0.359024E-05 0.118E-02 1.05 1.0 T 4 -176.4162589 -0.241669E-06 0.590E-03 1.05 1.5 T 5 -176.4162592 -0.297200E-06 0.180E-03 1.05 4.9 T 6 -176.4162592 -0.467364E-07 0.777E-04 1.05 11.3 T 7 -176.4162592 -0.206950E-08 0.705E-04 1.05 12.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.076 sec * total energy : -174.3780965 Eh change -0.4583620E-04 Eh gradient norm : 0.0023591 Eh/α predicted -0.3122958E-04 ( -31.87%) displ. norm : 0.2207747 α lambda -0.6011676E-04 maximum displ.: 0.1015879 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -176.4156370 -0.176416E+03 0.199E-02 1.05 0.0 T 2 -176.4156353 0.169651E-05 0.234E-02 1.05 1.0 T 3 -176.4156379 -0.252958E-05 0.113E-02 1.05 1.0 T 4 -176.4156381 -0.255809E-06 0.610E-03 1.05 1.4 T 5 -176.4156384 -0.245922E-06 0.150E-03 1.05 5.9 T 6 -176.4156384 -0.206546E-07 0.606E-04 1.05 14.5 T 7 -176.4156384 0.303359E-08 0.880E-04 1.05 10.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.077 sec * total energy : -174.3781442 Eh change -0.4774136E-04 Eh gradient norm : 0.0021688 Eh/α predicted -0.3152415E-04 ( -33.97%) displ. norm : 0.2578444 α lambda -0.7101680E-04 maximum displ.: 0.1209074 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -176.4155747 -0.176416E+03 0.224E-02 1.05 0.0 T 2 -176.4155731 0.155047E-05 0.256E-02 1.06 1.0 T 3 -176.4155758 -0.267354E-05 0.127E-02 1.05 1.0 T 4 -176.4155759 -0.825816E-07 0.800E-03 1.05 1.1 T 5 -176.4155764 -0.527151E-06 0.189E-03 1.05 4.6 T 6 -176.4155765 -0.483405E-07 0.608E-04 1.05 14.5 T 7 -176.4155765 0.300778E-08 0.857E-04 1.05 10.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.077 sec * total energy : -174.3782011 Eh change -0.5685478E-04 Eh gradient norm : 0.0028366 Eh/α predicted -0.3791047E-04 ( -33.32%) displ. norm : 0.3268511 α lambda -0.8410680E-04 maximum displ.: 0.1546223 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -176.4157784 -0.176416E+03 0.282E-02 1.06 0.0 T 2 -176.4157762 0.223834E-05 0.317E-02 1.06 1.0 T 3 -176.4157801 -0.387267E-05 0.164E-02 1.06 1.0 T 4 -176.4157803 -0.186094E-06 0.873E-03 1.06 1.0 T 5 -176.4157811 -0.840049E-06 0.252E-03 1.06 3.5 T 6 -176.4157812 -0.738656E-07 0.841E-04 1.06 10.5 T 7 -176.4157812 0.547544E-09 0.994E-04 1.06 8.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.076 sec * total energy : -174.3782686 Eh change -0.6748733E-04 Eh gradient norm : 0.0035627 Eh/α predicted -0.4654810E-04 ( -31.03%) displ. norm : 0.3929422 α lambda -0.9460845E-04 maximum displ.: 0.1873836 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -176.4159123 -0.176416E+03 0.338E-02 1.06 0.0 T 2 -176.4159071 0.517254E-05 0.389E-02 1.06 1.0 T 3 -176.4159150 -0.783194E-05 0.196E-02 1.06 1.0 T 4 -176.4159150 -0.875199E-07 0.103E-02 1.06 1.0 T 5 -176.4159165 -0.144173E-05 0.301E-03 1.06 2.9 T 6 -176.4159167 -0.175116E-06 0.124E-03 1.06 7.1 T 7 -176.4159167 0.251859E-08 0.102E-03 1.06 8.7 T 8 -176.4159167 -0.102718E-07 0.283E-04 1.06 31.1 T 9 -176.4159167 -0.814026E-09 0.184E-04 1.06 47.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.077 sec * total energy : -174.3783449 Eh change -0.7635549E-04 Eh gradient norm : 0.0036884 Eh/α predicted -0.5461049E-04 ( -28.48%) displ. norm : 0.4367829 α lambda -0.1035796E-03 maximum displ.: 0.2105470 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -176.4161360 -0.176416E+03 0.388E-02 1.06 0.0 T 2 -176.4161231 0.129597E-04 0.476E-02 1.06 1.0 T 3 -176.4161414 -0.183129E-04 0.219E-02 1.06 1.0 T 4 -176.4161408 0.545644E-06 0.113E-02 1.06 1.0 T 5 -176.4161432 -0.238054E-05 0.399E-03 1.06 2.2 T 6 -176.4161437 -0.430186E-06 0.163E-03 1.06 5.4 T 7 -176.4161436 0.820128E-08 0.102E-03 1.06 8.6 T 8 -176.4161437 -0.286273E-07 0.436E-04 1.06 20.2 T 9 -176.4161437 -0.280579E-08 0.274E-04 1.06 32.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.076 sec * total energy : -174.3784273 Eh change -0.8238331E-04 Eh gradient norm : 0.0029613 Eh/α predicted -0.6167738E-04 ( -25.13%) displ. norm : 0.4544927 α lambda -0.9934293E-04 maximum displ.: 0.2206375 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -176.4158395 -0.176416E+03 0.416E-02 1.06 0.0 T 2 -176.4158175 0.220100E-04 0.549E-02 1.06 1.0 T 3 -176.4158487 -0.311789E-04 0.223E-02 1.06 1.0 T 4 -176.4158467 0.202534E-05 0.129E-02 1.06 1.0 T 5 -176.4158503 -0.360654E-05 0.475E-03 1.06 1.9 T 6 -176.4158509 -0.639312E-06 0.188E-03 1.06 4.7 T 7 -176.4158509 -0.970701E-08 0.996E-04 1.06 8.8 T 8 -176.4158510 -0.307384E-07 0.510E-04 1.06 17.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.077 sec * total energy : -174.3785067 Eh change -0.7938137E-04 Eh gradient norm : 0.0029306 Eh/α predicted -0.5993515E-04 ( -24.50%) displ. norm : 0.4346669 α lambda -0.1007307E-03 maximum displ.: 0.2116953 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -176.4166468 -0.176417E+03 0.411E-02 1.06 0.0 T 2 -176.4166215 0.252570E-04 0.568E-02 1.06 1.0 T 3 -176.4166574 -0.358766E-04 0.211E-02 1.06 1.0 T 4 -176.4166550 0.239928E-05 0.125E-02 1.06 1.0 T 5 -176.4166586 -0.363876E-05 0.507E-03 1.06 1.7 T 6 -176.4166592 -0.609946E-06 0.190E-03 1.06 4.6 T 7 -176.4166593 -0.149051E-07 0.964E-04 1.06 9.1 T 8 -176.4166593 -0.327402E-07 0.485E-04 1.06 18.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.076 sec * total energy : -174.3785816 Eh change -0.7489512E-04 Eh gradient norm : 0.0030171 Eh/α predicted -0.5988851E-04 ( -20.04%) displ. norm : 0.5229949 α lambda -0.1054348E-03 maximum displ.: 0.2517640 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -176.4134819 -0.176413E+03 0.523E-02 1.06 0.0 T 2 -176.4134493 0.325661E-04 0.739E-02 1.06 1.0 T 3 -176.4134952 -0.459194E-04 0.257E-02 1.06 1.0 T 4 -176.4134936 0.157812E-05 0.147E-02 1.06 1.0 T 5 -176.4134969 -0.327234E-05 0.596E-03 1.06 1.5 T 6 -176.4134977 -0.771271E-06 0.209E-03 1.06 4.2 T 7 -176.4134977 0.264154E-08 0.119E-03 1.06 7.4 T 8 -176.4134977 -0.451324E-07 0.410E-04 1.06 21.5 T 9 -176.4134977 -0.564111E-08 0.373E-04 1.06 23.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.078 sec * total energy : -174.3786348 Eh change -0.5324930E-04 Eh gradient norm : 0.0064236 Eh/α predicted -0.6713813E-04 ( 26.08%) displ. norm : 0.2375495 α lambda -0.1324755E-03 maximum displ.: 0.0975831 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -176.4167161 -0.176417E+03 0.259E-02 1.06 0.0 T 2 -176.4167111 0.499811E-05 0.362E-02 1.06 1.0 T 3 -176.4167192 -0.811704E-05 0.126E-02 1.06 1.0 T 4 -176.4167193 -0.121949E-06 0.831E-03 1.06 1.1 T 5 -176.4167197 -0.410724E-06 0.248E-03 1.06 3.5 T 6 -176.4167198 -0.571415E-07 0.968E-04 1.06 9.1 T 7 -176.4167198 -0.434028E-08 0.682E-04 1.06 12.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.077 sec * total energy : -174.3787210 Eh change -0.8615736E-04 Eh gradient norm : 0.0040937 Eh/α predicted -0.6997897E-04 ( -18.78%) displ. norm : 0.3222427 α lambda -0.9287338E-04 maximum displ.: 0.1456087 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -176.4158402 -0.176416E+03 0.353E-02 1.06 0.0 T 2 -176.4158296 0.106415E-04 0.505E-02 1.06 1.0 T 3 -176.4158445 -0.149805E-04 0.166E-02 1.06 1.0 T 4 -176.4158438 0.771711E-06 0.130E-02 1.06 1.0 T 5 -176.4158454 -0.161173E-05 0.267E-03 1.06 3.3 T 6 -176.4158455 -0.115188E-06 0.104E-03 1.06 8.4 T 7 -176.4158455 -0.405609E-08 0.109E-03 1.06 8.1 T 8 -176.4158455 -0.908133E-08 0.282E-04 1.06 31.2 T 9 -176.4158455 -0.117006E-08 0.185E-04 1.06 47.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.076 sec * total energy : -174.3787946 Eh change -0.7361901E-04 Eh gradient norm : 0.0035214 Eh/α predicted -0.5125932E-04 ( -30.37%) displ. norm : 0.3938241 α lambda -0.1601678E-03 maximum displ.: 0.1571303 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -176.4172658 -0.176417E+03 0.505E-02 1.05 0.0 T 2 -176.4172312 0.346641E-04 0.785E-02 1.05 1.0 T 3 -176.4172835 -0.522806E-04 0.221E-02 1.05 1.0 T 4 -176.4172784 0.508586E-05 0.204E-02 1.05 1.0 T 5 -176.4172846 -0.623234E-05 0.558E-03 1.05 1.6 T 6 -176.4172851 -0.517500E-06 0.171E-03 1.05 5.1 T 7 -176.4172851 0.897933E-08 0.136E-03 1.05 6.5 T 8 -176.4172851 -0.321723E-07 0.553E-04 1.05 15.9 T 9 -176.4172851 -0.452360E-09 0.480E-04 1.05 18.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.078 sec * total energy : -174.3788946 Eh change -0.1000291E-03 Eh gradient norm : 0.0049358 Eh/α predicted -0.9250838E-04 ( -7.52%) displ. norm : 0.3374433 α lambda -0.9588420E-04 maximum displ.: 0.1457880 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -176.4147255 -0.176415E+03 0.393E-02 1.05 0.0 T 2 -176.4147099 0.155478E-04 0.580E-02 1.05 1.0 T 3 -176.4147342 -0.243015E-04 0.181E-02 1.05 1.0 T 4 -176.4147318 0.242973E-05 0.169E-02 1.05 1.0 T 5 -176.4147351 -0.329621E-05 0.404E-03 1.05 2.2 T 6 -176.4147354 -0.289723E-06 0.117E-03 1.05 7.5 T 7 -176.4147354 0.384028E-08 0.970E-04 1.05 9.1 T 8 -176.4147354 -0.134264E-07 0.452E-04 1.05 19.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.076 sec * total energy : -174.3789598 Eh change -0.6512475E-04 Eh gradient norm : 0.0042099 Eh/α predicted -0.5340602E-04 ( -17.99%) displ. norm : 0.2404959 α lambda -0.8175656E-04 maximum displ.: 0.0954983 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -176.4152522 -0.176415E+03 0.274E-02 1.05 0.0 T 2 -176.4152443 0.790945E-05 0.402E-02 1.05 1.0 T 3 -176.4152560 -0.116478E-04 0.129E-02 1.05 1.0 T 4 -176.4152549 0.104312E-05 0.107E-02 1.05 1.0 T 5 -176.4152564 -0.149117E-05 0.268E-03 1.05 3.3 T 6 -176.4152565 -0.119079E-06 0.834E-04 1.05 10.6 T 7 -176.4152565 0.734065E-08 0.709E-04 1.05 12.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.076 sec * total energy : -174.3790247 Eh change -0.6490978E-04 Eh gradient norm : 0.0032800 Eh/α predicted -0.4324365E-04 ( -33.38%) displ. norm : 0.4165123 α lambda -0.1234489E-03 maximum displ.: 0.1759349 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -176.4140085 -0.176414E+03 0.432E-02 1.05 0.0 T 2 -176.4139944 0.140630E-04 0.602E-02 1.05 1.0 T 3 -176.4140139 -0.194841E-04 0.212E-02 1.05 1.0 T 4 -176.4140142 -0.317126E-06 0.139E-02 1.05 1.0 T 5 -176.4140153 -0.109402E-05 0.259E-03 1.05 3.4 T 6 -176.4140154 -0.628127E-07 0.174E-03 1.05 5.1 T 7 -176.4140154 -0.236365E-07 0.106E-03 1.05 8.3 T 8 -176.4140154 -0.681447E-08 0.268E-04 1.05 32.8 T 9 -176.4140154 -0.309313E-09 0.241E-04 1.05 36.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.077 sec * total energy : -174.3791059 Eh change -0.8125656E-04 Eh gradient norm : 0.0044681 Eh/α predicted -0.7243560E-04 ( -10.86%) displ. norm : 0.2859274 α lambda -0.1285697E-03 maximum displ.: 0.1251000 α in ANC's #5, #6, #11, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -176.4185372 -0.176419E+03 0.252E-02 1.06 0.0 T 2 -176.4185382 -0.978392E-06 0.208E-02 1.06 1.0 T 3 -176.4185376 0.611394E-06 0.226E-02 1.06 1.0 T 4 -176.4185398 -0.214789E-05 0.448E-03 1.06 2.0 T 5 -176.4185402 -0.415914E-06 0.248E-03 1.06 3.6 T 6 -176.4185402 -0.486925E-07 0.102E-03 1.06 8.7 T 7 -176.4185402 -0.638931E-08 0.433E-04 1.06 20.3 T 8 -176.4185402 -0.121429E-08 0.349E-04 1.06 25.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.076 sec * total energy : -174.3791439 Eh change -0.3801492E-04 Eh gradient norm : 0.0059696 Eh/α predicted -0.6954171E-04 ( 82.93%) displ. norm : 0.2645162 α lambda -0.8420848E-04 maximum displ.: 0.1207544 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -176.4156862 -0.176416E+03 0.268E-02 1.06 0.0 T 2 -176.4156809 0.529393E-05 0.373E-02 1.06 1.0 T 3 -176.4156890 -0.810027E-05 0.129E-02 1.06 1.0 T 4 -176.4156889 0.523961E-07 0.994E-03 1.06 1.0 T 5 -176.4156895 -0.564350E-06 0.230E-03 1.06 3.8 T 6 -176.4156896 -0.552277E-07 0.130E-03 1.06 6.8 T 7 -176.4156896 -0.797047E-08 0.578E-04 1.06 15.2 T 8 -176.4156896 -0.264313E-08 0.232E-04 1.06 37.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.077 sec * total energy : -174.3792056 Eh change -0.6162711E-04 Eh gradient norm : 0.0036776 Eh/α predicted -0.4505131E-04 ( -26.90%) displ. norm : 0.2377147 α lambda -0.7632139E-04 maximum displ.: 0.1116998 α in ANC's #1, #5, #4, ... * RMSD in coord.: 0.4918533 α energy gain -0.1450171E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9806724900821306E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010040 0.010085 0.010100 0.010139 0.010220 0.010282 0.010393 0.010477 0.010586 0.010722 Highest eigenvalues 2.148873 2.160202 2.183117 2.512550 2.521643 2.528358 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -176.4144904 -0.176414E+03 0.224E-02 1.06 0.0 T 2 -176.4144885 0.190279E-05 0.318E-02 1.06 1.0 T 3 -176.4144933 -0.484830E-05 0.105E-02 1.06 1.0 T 4 -176.4144933 -0.989141E-08 0.801E-03 1.06 1.1 T 5 -176.4144936 -0.286979E-06 0.262E-03 1.06 3.4 T 6 -176.4144937 -0.641525E-07 0.120E-03 1.06 7.4 T 7 -176.4144937 -0.109957E-07 0.550E-04 1.06 16.0 T 8 -176.4144937 -0.199796E-08 0.216E-04 1.06 40.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.076 sec * total energy : -174.3792621 Eh change -0.5656347E-04 Eh gradient norm : 0.0032556 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0398086 α lambda -0.3447884E-04 maximum displ.: 0.0192634 α in ANC's #5, #1, #25, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -176.4158522 -0.176416E+03 0.548E-03 1.06 0.0 T 2 -176.4158520 0.270226E-06 0.819E-03 1.06 1.1 T 3 -176.4158525 -0.557850E-06 0.273E-03 1.06 3.2 T 4 -176.4158525 0.621446E-07 0.179E-03 1.06 4.9 T 5 -176.4158525 -0.632347E-07 0.682E-04 1.06 12.9 T 6 -176.4158526 -0.250445E-07 0.291E-04 1.06 30.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.076 sec * total energy : -174.3792903 Eh change -0.2818372E-04 Eh gradient norm : 0.0012925 Eh/α predicted -0.1727889E-04 ( -38.69%) displ. norm : 0.1880342 α lambda -0.6543785E-04 maximum displ.: 0.0907042 α in ANC's #5, #1, #25, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -176.4185382 -0.176419E+03 0.223E-02 1.06 0.0 T 2 -176.4185315 0.669132E-05 0.392E-02 1.05 1.0 T 3 -176.4185428 -0.112318E-04 0.910E-03 1.06 1.0 T 4 -176.4185417 0.101548E-05 0.724E-03 1.06 1.2 T 5 -176.4185429 -0.114251E-05 0.334E-03 1.06 2.6 T 6 -176.4185431 -0.192012E-06 0.107E-03 1.06 8.2 T 7 -176.4185431 0.121433E-07 0.766E-04 1.06 11.5 T 8 -176.4185431 -0.227809E-07 0.301E-04 1.06 29.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.077 sec * total energy : -174.3793446 Eh change -0.5423679E-04 Eh gradient norm : 0.0038922 Eh/α predicted -0.3323369E-04 ( -38.72%) displ. norm : 0.0858449 α lambda -0.3251369E-04 maximum displ.: 0.0429170 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -176.4179398 -0.176418E+03 0.902E-03 1.06 0.0 T 2 -176.4179391 0.708127E-06 0.149E-02 1.06 1.0 T 3 -176.4179403 -0.115882E-05 0.367E-03 1.06 2.4 T 4 -176.4179403 0.306144E-07 0.271E-03 1.06 3.3 T 5 -176.4179403 -0.634875E-07 0.860E-04 1.06 10.2 T 6 -176.4179403 -0.601773E-08 0.396E-04 1.06 22.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.076 sec * total energy : -174.3793740 Eh change -0.2943867E-04 Eh gradient norm : 0.0031377 Eh/α predicted -0.1637745E-04 ( -44.37%) displ. norm : 0.2796054 α lambda -0.9849745E-04 maximum displ.: 0.1383987 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -176.4155250 -0.176416E+03 0.278E-02 1.05 0.0 T 2 -176.4155182 0.684428E-05 0.441E-02 1.05 1.0 T 3 -176.4155289 -0.107264E-04 0.120E-02 1.05 1.0 T 4 -176.4155286 0.326414E-06 0.971E-03 1.05 1.0 T 5 -176.4155293 -0.707643E-06 0.194E-03 1.05 4.5 T 6 -176.4155293 -0.200849E-07 0.134E-03 1.05 6.6 T 7 -176.4155293 -0.807108E-08 0.784E-04 1.05 11.2 T 8 -176.4155293 -0.102266E-07 0.315E-04 1.05 28.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.076 sec * total energy : -174.3794379 Eh change -0.6390741E-04 Eh gradient norm : 0.0017081 Eh/α predicted -0.5309910E-04 ( -16.91%) displ. norm : 0.2045977 α lambda -0.3074592E-04 maximum displ.: 0.1071879 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -176.4145040 -0.176415E+03 0.158E-02 1.06 0.0 T 2 -176.4145031 0.917222E-06 0.187E-02 1.06 1.0 T 3 -176.4145047 -0.164464E-05 0.902E-03 1.06 1.0 T 4 -176.4145048 -0.120886E-06 0.557E-03 1.06 1.6 T 5 -176.4145051 -0.209541E-06 0.128E-03 1.06 6.9 T 6 -176.4145051 -0.126579E-07 0.601E-04 1.06 14.6 T 7 -176.4145051 0.363343E-09 0.582E-04 1.06 15.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.079 sec * total energy : -174.3794710 Eh change -0.3310018E-04 Eh gradient norm : 0.0020047 Eh/α predicted -0.1565913E-04 ( -52.69%) displ. norm : 0.1259221 α lambda -0.3809166E-04 maximum displ.: 0.0664808 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -176.4149882 -0.176415E+03 0.107E-02 1.06 0.0 T 2 -176.4149867 0.157569E-05 0.157E-02 1.06 1.0 T 3 -176.4149890 -0.238661E-05 0.560E-03 1.06 1.6 T 4 -176.4149881 0.899380E-06 0.442E-03 1.06 2.0 T 5 -176.4149891 -0.952961E-06 0.130E-03 1.06 6.8 T 6 -176.4149891 -0.186942E-07 0.534E-04 1.06 16.5 T 7 -176.4149891 0.403816E-09 0.336E-04 1.06 26.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.077 sec * total energy : -174.3795023 Eh change -0.3125482E-04 Eh gradient norm : 0.0014409 Eh/α predicted -0.1934870E-04 ( -38.09%) displ. norm : 0.3527363 α lambda -0.5408868E-04 maximum displ.: 0.1891440 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -176.4159306 -0.176416E+03 0.281E-02 1.06 0.0 T 2 -176.4159190 0.116006E-04 0.347E-02 1.06 1.0 T 3 -176.4159360 -0.170527E-04 0.180E-02 1.06 1.0 T 4 -176.4159260 0.999309E-05 0.123E-02 1.06 1.0 T 5 -176.4159369 -0.109124E-04 0.334E-03 1.06 2.6 T 6 -176.4159371 -0.137187E-06 0.146E-03 1.06 6.0 T 7 -176.4159371 -0.270629E-08 0.832E-04 1.06 10.6 T 8 -176.4159371 -0.101093E-07 0.387E-04 1.06 22.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.076 sec * total energy : -174.3795509 Eh change -0.4866811E-04 Eh gradient norm : 0.0023751 Eh/α predicted -0.2854004E-04 ( -41.36%) displ. norm : 0.1250225 α lambda -0.2334718E-04 maximum displ.: 0.0701635 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -176.4160486 -0.176416E+03 0.861E-03 1.06 0.0 T 2 -176.4160485 0.193935E-06 0.740E-03 1.06 1.2 T 3 -176.4160486 -0.101136E-06 0.663E-03 1.06 1.3 T 4 -176.4160488 -0.252096E-06 0.275E-03 1.06 3.2 T 5 -176.4160489 -0.916575E-07 0.665E-04 1.06 13.2 T 6 -176.4160489 -0.548584E-08 0.446E-04 1.06 19.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.075 sec * total energy : -174.3795720 Eh change -0.2112537E-04 Eh gradient norm : 0.0019955 Eh/α predicted -0.1185630E-04 ( -43.88%) displ. norm : 0.3632571 α lambda -0.5780715E-04 maximum displ.: 0.2011778 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -176.4164719 -0.176416E+03 0.276E-02 1.06 0.0 T 2 -176.4164709 0.106133E-05 0.262E-02 1.06 1.0 T 3 -176.4164723 -0.143674E-05 0.195E-02 1.06 1.0 T 4 -176.4164735 -0.124455E-05 0.516E-03 1.06 1.7 T 5 -176.4164739 -0.319851E-06 0.209E-03 1.06 4.2 T 6 -176.4164739 -0.343986E-07 0.102E-03 1.06 8.7 T 7 -176.4164739 -0.101518E-07 0.530E-04 1.06 16.6 T 8 -176.4164739 -0.326855E-08 0.207E-04 1.06 42.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.076 sec * total energy : -174.3796322 Eh change -0.6014143E-04 Eh gradient norm : 0.0014185 Eh/α predicted -0.3059940E-04 ( -49.12%) displ. norm : 0.3178225 α lambda -0.3256672E-04 maximum displ.: 0.1756589 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -176.4157425 -0.176416E+03 0.223E-02 1.05 0.0 T 2 -176.4157419 0.593549E-06 0.189E-02 1.05 1.0 T 3 -176.4157417 0.194138E-06 0.190E-02 1.05 1.0 T 4 -176.4157433 -0.158817E-05 0.399E-03 1.05 2.2 T 5 -176.4157437 -0.389544E-06 0.160E-03 1.05 5.5 T 6 -176.4157437 -0.167558E-07 0.862E-04 1.05 10.2 T 7 -176.4157437 -0.657568E-08 0.466E-04 1.05 18.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.076 sec * total energy : -174.3796707 Eh change -0.3854842E-04 Eh gradient norm : 0.0020663 Eh/α predicted -0.1701588E-04 ( -55.86%) displ. norm : 0.2499897 α lambda -0.4020050E-04 maximum displ.: 0.1364789 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -176.4157015 -0.176416E+03 0.179E-02 1.06 0.0 T 2 -176.4157005 0.100069E-05 0.155E-02 1.06 1.0 T 3 -176.4157008 -0.262805E-06 0.150E-02 1.06 1.0 T 4 -176.4157018 -0.973290E-06 0.496E-03 1.06 1.8 T 5 -176.4157026 -0.812950E-06 0.138E-03 1.06 6.4 T 6 -176.4157026 -0.154869E-07 0.656E-04 1.06 13.4 T 7 -176.4157026 -0.239652E-09 0.448E-04 1.06 19.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.078 sec * total energy : -174.3797047 Eh change -0.3393326E-04 Eh gradient norm : 0.0020070 Eh/α predicted -0.2135775E-04 ( -37.06%) displ. norm : 0.3655249 α lambda -0.5419136E-04 maximum displ.: 0.1987776 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -176.4153988 -0.176415E+03 0.259E-02 1.06 0.0 T 2 -176.4153946 0.419764E-05 0.243E-02 1.06 1.0 T 3 -176.4153991 -0.450332E-05 0.199E-02 1.06 1.0 T 4 -176.4153990 0.110758E-06 0.969E-03 1.06 1.0 T 5 -176.4154023 -0.330530E-05 0.279E-03 1.06 3.2 T 6 -176.4154024 -0.893896E-07 0.825E-04 1.06 10.7 T 7 -176.4154024 0.832426E-08 0.727E-04 1.06 12.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.077 sec * total energy : -174.3797452 Eh change -0.4052254E-04 Eh gradient norm : 0.0017509 Eh/α predicted -0.3071770E-04 ( -24.20%) displ. norm : 0.4296593 α lambda -0.2966438E-04 maximum displ.: 0.2358563 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -176.4150165 -0.176415E+03 0.307E-02 1.06 0.0 T 2 -176.4150091 0.734774E-05 0.323E-02 1.06 1.0 T 3 -176.4150198 -0.106227E-04 0.202E-02 1.06 1.0 T 4 -176.4150188 0.100277E-05 0.116E-02 1.06 1.0 T 5 -176.4150221 -0.329945E-05 0.380E-03 1.06 2.3 T 6 -176.4150222 -0.175051E-06 0.927E-04 1.06 9.5 T 7 -176.4150222 0.873086E-08 0.959E-04 1.06 9.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.078 sec * total energy : -174.3797714 Eh change -0.2622273E-04 Eh gradient norm : 0.0014634 Eh/α predicted -0.1605133E-04 ( -38.79%) displ. norm : 0.1101319 α lambda -0.1158163E-04 maximum displ.: 0.0610247 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -176.4160305 -0.176416E+03 0.920E-03 1.06 0.0 T 2 -176.4160300 0.559834E-06 0.123E-02 1.06 1.0 T 3 -176.4160311 -0.109274E-05 0.451E-03 1.06 2.0 T 4 -176.4160310 0.833819E-07 0.324E-03 1.06 2.7 T 5 -176.4160311 -0.142522E-06 0.143E-03 1.06 6.2 T 6 -176.4160312 -0.208126E-07 0.406E-04 1.06 21.7 T 7 -176.4160312 -0.315993E-09 0.280E-04 1.06 31.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.077 sec * total energy : -174.3797855 Eh change -0.1412816E-04 Eh gradient norm : 0.0010062 Eh/α predicted -0.5825192E-05 ( -58.77%) displ. norm : 0.2469206 α lambda -0.2401064E-04 maximum displ.: 0.1356801 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -176.4165284 -0.176417E+03 0.209E-02 1.06 0.0 T 2 -176.4165265 0.189350E-05 0.264E-02 1.06 1.0 T 3 -176.4165302 -0.369175E-05 0.109E-02 1.06 1.0 T 4 -176.4165299 0.275516E-06 0.797E-03 1.06 1.1 T 5 -176.4165306 -0.665470E-06 0.210E-03 1.06 4.2 T 6 -176.4165306 -0.558688E-07 0.792E-04 1.06 11.1 T 7 -176.4165306 -0.212890E-08 0.585E-04 1.06 15.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.077 sec * total energy : -174.3798092 Eh change -0.2366945E-04 Eh gradient norm : 0.0016211 Eh/α predicted -0.1233327E-04 ( -47.89%) displ. norm : 0.1908580 α lambda -0.1307694E-04 maximum displ.: 0.1047008 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -176.4166119 -0.176417E+03 0.152E-02 1.06 0.0 T 2 -176.4166107 0.118201E-05 0.171E-02 1.06 1.0 T 3 -176.4166125 -0.172766E-05 0.897E-03 1.06 1.0 T 4 -176.4166125 -0.404270E-07 0.574E-03 1.06 1.5 T 5 -176.4166128 -0.322581E-06 0.124E-03 1.06 7.1 T 6 -176.4166129 -0.168314E-07 0.557E-04 1.06 15.8 T 7 -176.4166129 -0.493770E-09 0.436E-04 1.06 20.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.076 sec * total energy : -174.3798228 Eh change -0.1356500E-04 Eh gradient norm : 0.0015954 Eh/α predicted -0.6645667E-05 ( -51.01%) displ. norm : 0.1787960 α lambda -0.1131595E-04 maximum displ.: 0.0969036 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -176.4164276 -0.176416E+03 0.132E-02 1.06 0.0 T 2 -176.4164272 0.434949E-06 0.119E-02 1.06 1.0 T 3 -176.4164274 -0.230361E-06 0.100E-02 1.06 1.0 T 4 -176.4164279 -0.502208E-06 0.324E-03 1.06 2.7 T 5 -176.4164280 -0.980147E-07 0.841E-04 1.06 10.5 T 6 -176.4164280 -0.536434E-08 0.457E-04 1.06 19.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.078 sec * total energy : -174.3798354 Eh change -0.1266635E-04 Eh gradient norm : 0.0010802 Eh/α predicted -0.5741718E-05 ( -54.67%) displ. norm : 0.1852552 α lambda -0.1088604E-04 maximum displ.: 0.0995261 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -176.4158002 -0.176416E+03 0.132E-02 1.06 0.0 T 2 -176.4158003 -0.101356E-06 0.948E-03 1.06 1.0 T 3 -176.4157996 0.770645E-06 0.131E-02 1.06 1.0 T 4 -176.4158006 -0.989341E-06 0.209E-03 1.06 4.2 T 5 -176.4158007 -0.972876E-07 0.118E-03 1.06 7.4 T 6 -176.4158007 -0.995254E-08 0.389E-04 1.06 22.6 T 7 -176.4158007 -0.176240E-08 0.196E-04 1.06 44.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.077 sec * total energy : -174.3798470 Eh change -0.1155525E-04 Eh gradient norm : 0.0007790 Eh/α predicted -0.5527233E-05 ( -52.17%) displ. norm : 0.1579523 α lambda -0.8563689E-05 maximum displ.: 0.0818329 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -176.4155273 -0.176416E+03 0.112E-02 1.06 0.0 T 2 -176.4155274 -0.427953E-07 0.889E-03 1.06 1.0 T 3 -176.4155273 0.400986E-07 0.888E-03 1.06 1.0 T 4 -176.4155275 -0.201492E-06 0.206E-03 1.06 4.3 T 5 -176.4155276 -0.761234E-07 0.127E-03 1.06 7.0 T 6 -176.4155276 -0.104746E-07 0.245E-04 1.06 35.9 T 7 -176.4155276 -0.119371E-10 0.229E-04 1.06 38.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.077 sec * total energy : -174.3798564 Eh change -0.9424925E-05 Eh gradient norm : 0.0010153 Eh/α predicted -0.4334271E-05 ( -54.01%) displ. norm : 0.1781857 α lambda -0.9470576E-05 maximum displ.: 0.0910287 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -176.4153729 -0.176415E+03 0.119E-02 1.06 0.0 T 2 -176.4153730 -0.761308E-07 0.825E-03 1.06 1.1 T 3 -176.4153725 0.475839E-06 0.115E-02 1.06 1.0 T 4 -176.4153731 -0.564593E-06 0.248E-03 1.06 3.5 T 5 -176.4153731 -0.729501E-07 0.108E-03 1.06 8.2 T 6 -176.4153732 -0.863673E-08 0.217E-04 1.06 40.6 T 7 -176.4153732 -0.119371E-10 0.196E-04 1.06 44.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.076 sec * total energy : -174.3798679 Eh change -0.1145861E-04 Eh gradient norm : 0.0012298 Eh/α predicted -0.4805023E-05 ( -58.07%) displ. norm : 0.2588763 α lambda -0.1396630E-04 maximum displ.: 0.1304081 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -176.4152095 -0.176415E+03 0.171E-02 1.06 0.0 T 2 -176.4152095 0.711732E-07 0.126E-02 1.06 1.0 T 3 -176.4152088 0.665986E-06 0.149E-02 1.06 1.0 T 4 -176.4152098 -0.102653E-05 0.399E-03 1.06 2.2 T 5 -176.4152099 -0.926090E-07 0.794E-04 1.06 11.1 T 6 -176.4152099 -0.705404E-08 0.456E-04 1.06 19.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.076 sec * total energy : -174.3798842 Eh change -0.1628691E-04 Eh gradient norm : 0.0013459 Eh/α predicted -0.7194207E-05 ( -55.83%) displ. norm : 0.2790824 α lambda -0.1424933E-04 maximum displ.: 0.1369235 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -176.4154546 -0.176415E+03 0.179E-02 1.06 0.0 T 2 -176.4154538 0.714373E-06 0.142E-02 1.06 1.0 T 3 -176.4154531 0.775613E-06 0.159E-02 1.06 1.0 T 4 -176.4154548 -0.172346E-05 0.314E-03 1.06 2.8 T 5 -176.4154552 -0.378103E-06 0.917E-04 1.06 9.6 T 6 -176.4154552 -0.231384E-07 0.627E-04 1.06 14.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.076 sec * total energy : -174.3798999 Eh change -0.1575557E-04 Eh gradient norm : 0.0009754 Eh/α predicted -0.7375044E-05 ( -53.19%) displ. norm : 0.2485689 α lambda -0.1079447E-04 maximum displ.: 0.1228453 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -176.4155008 -0.176416E+03 0.170E-02 1.06 0.0 T 2 -176.4154997 0.105515E-05 0.138E-02 1.06 1.0 T 3 -176.4154995 0.247682E-06 0.143E-02 1.06 1.0 T 4 -176.4155010 -0.153326E-05 0.522E-03 1.06 1.7 T 5 -176.4155016 -0.553264E-06 0.959E-04 1.06 9.2 T 6 -176.4155016 -0.256425E-07 0.477E-04 1.06 18.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.078 sec * total energy : -174.3799121 Eh change -0.1217212E-04 Eh gradient norm : 0.0008807 Eh/α predicted -0.5548499E-05 ( -54.42%) displ. norm : 0.1935840 α lambda -0.1041106E-04 maximum displ.: 0.0899531 α in ANC's #5, #1, #6, ... * RMSD in coord.: 0.4057841 α energy gain -0.7065293E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9786189294458535E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010042 0.010086 0.010130 0.010212 0.010224 0.010280 0.010401 0.010484 0.010610 0.010715 Highest eigenvalues 2.146755 2.150490 2.184265 2.509185 2.517252 2.529763 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -176.4160544 -0.176416E+03 0.139E-02 1.06 0.0 T 2 -176.4160539 0.554450E-06 0.112E-02 1.06 1.0 T 3 -176.4160535 0.313793E-06 0.119E-02 1.06 1.0 T 4 -176.4160547 -0.113406E-05 0.346E-03 1.06 2.5 T 5 -176.4160551 -0.390259E-06 0.971E-04 1.06 9.1 T 6 -176.4160551 -0.392473E-07 0.519E-04 1.06 17.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.077 sec * total energy : -174.3799238 Eh change -0.1165330E-04 Eh gradient norm : 0.0008871 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0247027 α lambda -0.7787109E-06 maximum displ.: 0.0098361 α in ANC's #5, #15, #6, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -176.4158498 -0.176416E+03 0.388E-03 1.05 0.0 T 2 -176.4158498 0.200453E-07 0.377E-03 1.05 2.3 T 3 -176.4158498 -0.732329E-07 0.291E-03 1.05 3.0 T 4 -176.4158499 -0.134590E-07 0.101E-03 1.05 8.7 T 5 -176.4158499 -0.267706E-07 0.613E-04 1.05 14.4 T 6 -176.4158499 -0.320486E-08 0.159E-04 1.05 55.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.078 sec * total energy : -174.3799297 Eh change -0.5989081E-05 Eh gradient norm : 0.0004625 Eh/α predicted -0.2521860E-05 ( -57.89%) displ. norm : 0.0809932 α lambda -0.1068618E-04 maximum displ.: 0.0332060 α in ANC's #5, #15, #6, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -176.4155526 -0.176416E+03 0.104E-02 1.05 0.0 T 2 -176.4155514 0.117377E-05 0.130E-02 1.05 1.0 T 3 -176.4155533 -0.194918E-05 0.631E-03 1.05 1.4 T 4 -176.4155529 0.388084E-06 0.399E-03 1.05 2.2 T 5 -176.4155534 -0.500461E-06 0.174E-03 1.05 5.0 T 6 -176.4155535 -0.342316E-07 0.488E-04 1.05 18.0 T 7 -176.4155535 -0.481685E-08 0.297E-04 1.05 29.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.078 sec * total energy : -174.3799403 Eh change -0.1060364E-04 Eh gradient norm : 0.0008964 Eh/α predicted -0.5358862E-05 ( -49.46%) displ. norm : 0.0751650 α lambda -0.6023085E-05 maximum displ.: 0.0344800 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -176.4155857 -0.176416E+03 0.898E-03 1.05 0.0 T 2 -176.4155849 0.811444E-06 0.112E-02 1.05 1.0 T 3 -176.4155862 -0.124977E-05 0.547E-03 1.05 1.6 T 4 -176.4155858 0.331800E-06 0.310E-03 1.05 2.8 T 5 -176.4155862 -0.397143E-06 0.143E-03 1.05 6.2 T 6 -176.4155863 -0.331130E-07 0.396E-04 1.05 22.2 T 7 -176.4155863 -0.334387E-08 0.231E-04 1.05 38.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.077 sec * total energy : -174.3799466 Eh change -0.6240012E-05 Eh gradient norm : 0.0008896 Eh/α predicted -0.3019378E-05 ( -51.61%) displ. norm : 0.0842276 α lambda -0.5738933E-05 maximum displ.: 0.0412578 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -176.4157069 -0.176416E+03 0.834E-03 1.05 0.0 T 2 -176.4157057 0.118772E-05 0.124E-02 1.06 1.0 T 3 -176.4157074 -0.171636E-05 0.437E-03 1.05 2.0 T 4 -176.4157069 0.479705E-06 0.357E-03 1.05 2.5 T 5 -176.4157074 -0.501300E-06 0.129E-03 1.05 6.8 T 6 -176.4157074 -0.147064E-07 0.350E-04 1.05 25.2 T 7 -176.4157074 -0.335172E-08 0.189E-04 1.05 46.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.078 sec * total energy : -174.3799528 Eh change -0.6214145E-05 Eh gradient norm : 0.0006483 Eh/α predicted -0.2879671E-05 ( -53.66%) displ. norm : 0.0874662 α lambda -0.5687331E-05 maximum displ.: 0.0466049 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -176.4159191 -0.176416E+03 0.759E-03 1.05 0.0 T 2 -176.4159187 0.373764E-06 0.975E-03 1.05 1.0 T 3 -176.4159193 -0.574023E-06 0.443E-03 1.05 2.0 T 4 -176.4159192 0.909910E-07 0.223E-03 1.05 3.9 T 5 -176.4159194 -0.131286E-06 0.944E-04 1.05 9.3 T 6 -176.4159194 -0.110994E-07 0.330E-04 1.05 26.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.078 sec * total energy : -174.3799590 Eh change -0.6197488E-05 Eh gradient norm : 0.0004597 Eh/α predicted -0.2855232E-05 ( -53.93%) displ. norm : 0.0813213 α lambda -0.4889431E-05 maximum displ.: 0.0463718 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -176.4160305 -0.176416E+03 0.589E-03 1.06 0.0 T 2 -176.4160305 0.582994E-07 0.595E-03 1.06 1.5 T 3 -176.4160306 -0.119037E-06 0.393E-03 1.06 2.2 T 4 -176.4160306 -0.313012E-07 0.198E-03 1.06 4.5 T 5 -176.4160306 -0.232284E-07 0.589E-04 1.06 14.9 T 6 -176.4160306 -0.332631E-08 0.250E-04 1.06 35.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.076 sec * total energy : -174.3799643 Eh change -0.5335775E-05 Eh gradient norm : 0.0006390 Eh/α predicted -0.2454336E-05 ( -54.00%) displ. norm : 0.0788265 α lambda -0.4467289E-05 maximum displ.: 0.0462252 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -176.4160390 -0.176416E+03 0.575E-03 1.06 0.0 T 2 -176.4160387 0.358321E-06 0.710E-03 1.05 1.2 T 3 -176.4160392 -0.563050E-06 0.328E-03 1.06 2.7 T 4 -176.4160392 0.298296E-07 0.273E-03 1.06 3.2 T 5 -176.4160393 -0.719719E-07 0.524E-04 1.06 16.8 T 6 -176.4160393 -0.355809E-08 0.329E-04 1.06 26.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.076 sec * total energy : -174.3799695 Eh change -0.5132666E-05 Eh gradient norm : 0.0007257 Eh/α predicted -0.2243574E-05 ( -56.29%) displ. norm : 0.0920635 α lambda -0.4988253E-05 maximum displ.: 0.0548983 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -176.4159512 -0.176416E+03 0.673E-03 1.06 0.0 T 2 -176.4159505 0.654797E-06 0.948E-03 1.05 1.0 T 3 -176.4159516 -0.104242E-05 0.344E-03 1.06 2.6 T 4 -176.4159515 0.490064E-07 0.326E-03 1.06 2.7 T 5 -176.4159516 -0.779295E-07 0.813E-04 1.06 10.8 T 6 -176.4159516 -0.597305E-08 0.425E-04 1.06 20.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.076 sec * total energy : -174.3799754 Eh change -0.5916567E-05 Eh gradient norm : 0.0006284 Eh/α predicted -0.2505071E-05 ( -57.66%) displ. norm : 0.1024530 α lambda -0.5222646E-05 maximum displ.: 0.0614555 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -176.4158504 -0.176416E+03 0.683E-03 1.05 0.0 T 2 -176.4158501 0.281276E-06 0.949E-03 1.05 1.0 T 3 -176.4158507 -0.606394E-06 0.332E-03 1.05 2.7 T 4 -176.4158507 0.431487E-07 0.346E-03 1.05 2.5 T 5 -176.4158508 -0.645701E-07 0.671E-04 1.05 13.1 T 6 -176.4158508 -0.786983E-08 0.395E-04 1.05 22.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.076 sec * total energy : -174.3799817 Eh change -0.6286392E-05 Eh gradient norm : 0.0004425 Eh/α predicted -0.2626782E-05 ( -58.21%) displ. norm : 0.1215626 α lambda -0.5691579E-05 maximum displ.: 0.0733747 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -176.4157620 -0.176416E+03 0.771E-03 1.05 0.0 T 2 -176.4157620 -0.312664E-08 0.947E-03 1.05 1.0 T 3 -176.4157624 -0.347640E-06 0.364E-03 1.05 2.4 T 4 -176.4157623 0.587516E-07 0.262E-03 1.05 3.4 T 5 -176.4157624 -0.765234E-07 0.115E-03 1.05 7.6 T 6 -176.4157624 -0.141567E-07 0.175E-04 1.05 50.3 T 7 -176.4157624 -0.256676E-09 0.184E-04 1.05 47.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.075 sec * total energy : -174.3799886 Eh change -0.6907831E-05 Eh gradient norm : 0.0005734 Eh/α predicted -0.2866337E-05 ( -58.51%) displ. norm : 0.1438337 α lambda -0.6310079E-05 maximum displ.: 0.0868324 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -176.4156956 -0.176416E+03 0.836E-03 1.05 0.0 T 2 -176.4156954 0.180728E-06 0.905E-03 1.05 1.0 T 3 -176.4156961 -0.696181E-06 0.495E-03 1.05 1.8 T 4 -176.4156961 0.316555E-07 0.315E-03 1.05 2.8 T 5 -176.4156962 -0.118946E-06 0.149E-03 1.05 5.9 T 6 -176.4156962 -0.253345E-07 0.224E-04 1.05 39.4 T 7 -176.4156962 0.216005E-10 0.203E-04 1.05 43.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.075 sec * total energy : -174.3799965 Eh change -0.7962099E-05 Eh gradient norm : 0.0007988 Eh/α predicted -0.3184862E-05 ( -60.00%) displ. norm : 0.1842664 α lambda -0.8046305E-05 maximum displ.: 0.1109766 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -176.4156687 -0.176416E+03 0.108E-02 1.05 0.0 T 2 -176.4156675 0.119744E-05 0.134E-02 1.05 1.0 T 3 -176.4156697 -0.214361E-05 0.612E-03 1.05 1.4 T 4 -176.4156693 0.349422E-06 0.500E-03 1.05 1.8 T 5 -176.4156698 -0.432272E-06 0.178E-03 1.05 4.9 T 6 -176.4156698 -0.466650E-07 0.385E-04 1.05 22.9 T 7 -176.4156698 -0.104978E-08 0.328E-04 1.05 26.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.075 sec * total energy : -174.3800067 Eh change -0.1016587E-04 Eh gradient norm : 0.0008724 Eh/α predicted -0.4085313E-05 ( -59.81%) displ. norm : 0.2196530 α lambda -0.9107446E-05 maximum displ.: 0.1326842 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -176.4156422 -0.176416E+03 0.123E-02 1.05 0.0 T 2 -176.4156409 0.131895E-05 0.141E-02 1.05 1.0 T 3 -176.4156430 -0.213359E-05 0.766E-03 1.05 1.1 T 4 -176.4156424 0.591084E-06 0.527E-03 1.05 1.7 T 5 -176.4156432 -0.785498E-06 0.170E-03 1.05 5.2 T 6 -176.4156433 -0.445255E-07 0.382E-04 1.05 23.0 T 7 -176.4156433 0.523528E-09 0.370E-04 1.05 23.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.077 sec * total energy : -174.3800178 Eh change -0.1113333E-04 Eh gradient norm : 0.0007203 Eh/α predicted -0.4652176E-05 ( -58.21%) displ. norm : 0.2197783 α lambda -0.8363063E-05 maximum displ.: 0.1337024 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -176.4156501 -0.176416E+03 0.121E-02 1.05 0.0 T 2 -176.4156494 0.736429E-06 0.136E-02 1.05 1.0 T 3 -176.4156505 -0.107504E-05 0.724E-03 1.05 1.2 T 4 -176.4156504 0.337184E-07 0.364E-03 1.05 2.4 T 5 -176.4156506 -0.196624E-06 0.101E-03 1.05 8.7 T 6 -176.4156507 -0.155493E-07 0.300E-04 1.05 29.4 T 7 -176.4156507 -0.620389E-09 0.273E-04 1.05 32.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.076 sec * total energy : -174.3800283 Eh change -0.1043179E-04 Eh gradient norm : 0.0005185 Eh/α predicted -0.4272648E-05 ( -59.04%) displ. norm : 0.2126707 α lambda -0.7821280E-05 maximum displ.: 0.1308634 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -176.4156902 -0.176416E+03 0.115E-02 1.05 0.0 T 2 -176.4156899 0.244508E-06 0.109E-02 1.05 1.0 T 3 -176.4156902 -0.229900E-06 0.823E-03 1.05 1.1 T 4 -176.4156904 -0.205942E-06 0.333E-03 1.05 2.6 T 5 -176.4156904 -0.622380E-07 0.470E-04 1.05 18.7 T 6 -176.4156904 -0.176306E-08 0.346E-04 1.05 25.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.075 sec * total energy : -174.3800381 Eh change -0.9859616E-05 Eh gradient norm : 0.0005172 Eh/α predicted -0.3991591E-05 ( -59.52%) displ. norm : 0.2035609 α lambda -0.7801313E-05 maximum displ.: 0.1265366 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -176.4156939 -0.176416E+03 0.114E-02 1.05 0.0 T 2 -176.4156933 0.591767E-06 0.116E-02 1.05 1.0 T 3 -176.4156941 -0.762289E-06 0.796E-03 1.05 1.1 T 4 -176.4156941 0.416907E-07 0.556E-03 1.05 1.6 T 5 -176.4156944 -0.321269E-06 0.637E-04 1.05 13.8 T 6 -176.4156944 -0.796351E-08 0.442E-04 1.05 19.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.076 sec * total energy : -174.3800483 Eh change -0.1013867E-04 Eh gradient norm : 0.0006622 Eh/α predicted -0.3976681E-05 ( -60.78%) displ. norm : 0.2172150 α lambda -0.8928087E-05 maximum displ.: 0.1362843 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -176.4156718 -0.176416E+03 0.127E-02 1.05 0.0 T 2 -176.4156706 0.118080E-05 0.131E-02 1.05 1.0 T 3 -176.4156721 -0.150427E-05 0.948E-03 1.05 1.0 T 4 -176.4156716 0.524086E-06 0.517E-03 1.05 1.7 T 5 -176.4156725 -0.946059E-06 0.788E-04 1.05 11.2 T 6 -176.4156725 -0.357498E-07 0.547E-04 1.05 16.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.077 sec * total energy : -174.3800599 Eh change -0.1161352E-04 Eh gradient norm : 0.0007288 Eh/α predicted -0.4559344E-05 ( -60.74%) displ. norm : 0.2324453 α lambda -0.9916881E-05 maximum displ.: 0.1467887 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -176.4156039 -0.176416E+03 0.138E-02 1.05 0.0 T 2 -176.4156023 0.154015E-05 0.143E-02 1.05 1.0 T 3 -176.4156043 -0.195583E-05 0.104E-02 1.05 1.0 T 4 -176.4156037 0.586363E-06 0.610E-03 1.05 1.4 T 5 -176.4156048 -0.112825E-05 0.773E-04 1.05 11.4 T 6 -176.4156048 -0.345984E-07 0.591E-04 1.05 14.9 T 7 -176.4156049 -0.762390E-08 0.249E-04 1.05 35.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.077 sec * total energy : -174.3800729 Eh change -0.1299644E-04 Eh gradient norm : 0.0006606 Eh/α predicted -0.5080512E-05 ( -60.91%) displ. norm : 0.2437176 α lambda -0.1070302E-04 maximum displ.: 0.1545958 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -176.4155210 -0.176416E+03 0.145E-02 1.05 0.0 T 2 -176.4155202 0.833617E-06 0.141E-02 1.05 1.0 T 3 -176.4155211 -0.901711E-06 0.113E-02 1.05 1.0 T 4 -176.4155209 0.128874E-06 0.562E-03 1.05 1.6 T 5 -176.4155217 -0.734395E-06 0.559E-04 1.05 15.7 T 6 -176.4155217 -0.763393E-08 0.466E-04 1.05 18.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.078 sec * total energy : -174.3800869 Eh change -0.1402334E-04 Eh gradient norm : 0.0005620 Eh/α predicted -0.5495900E-05 ( -60.81%) displ. norm : 0.2485740 α lambda -0.1136263E-04 maximum displ.: 0.1578223 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -176.4154898 -0.176415E+03 0.150E-02 1.05 0.0 T 2 -176.4154893 0.453744E-06 0.138E-02 1.04 1.0 T 3 -176.4154898 -0.408511E-06 0.117E-02 1.05 1.0 T 4 -176.4154900 -0.214670E-06 0.592E-03 1.05 1.5 T 5 -176.4154903 -0.372125E-06 0.664E-04 1.04 13.3 T 6 -176.4154903 -0.443072E-08 0.386E-04 1.04 22.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.078 sec * total energy : -174.3801023 Eh change -0.1544197E-04 Eh gradient norm : 0.0005393 Eh/α predicted -0.5840524E-05 ( -62.18%) displ. norm : 0.2899088 α lambda -0.1400674E-04 maximum displ.: 0.1840325 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -176.4154310 -0.176415E+03 0.177E-02 1.04 0.0 T 2 -176.4154307 0.330693E-06 0.164E-02 1.04 1.0 T 3 -176.4154311 -0.404003E-06 0.132E-02 1.04 1.0 T 4 -176.4154315 -0.406264E-06 0.508E-03 1.04 1.7 T 5 -176.4154317 -0.207473E-06 0.132E-03 1.04 6.6 T 6 -176.4154318 -0.206508E-07 0.440E-04 1.04 20.0 T 7 -176.4154318 -0.135876E-08 0.353E-04 1.04 24.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.077 sec * total energy : -174.3801193 Eh change -0.1696046E-04 Eh gradient norm : 0.0006791 Eh/α predicted -0.7268222E-05 ( -57.15%) displ. norm : 0.2000705 α lambda -0.9609014E-05 maximum displ.: 0.1255128 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -176.4155358 -0.176416E+03 0.123E-02 1.04 0.0 T 2 -176.4155356 0.183987E-06 0.121E-02 1.04 1.0 T 3 -176.4155360 -0.393591E-06 0.840E-03 1.04 1.0 T 4 -176.4155361 -0.119712E-06 0.327E-03 1.04 2.7 T 5 -176.4155362 -0.112362E-06 0.139E-03 1.04 6.3 T 6 -176.4155363 -0.180940E-07 0.383E-04 1.04 23.0 T 7 -176.4155363 -0.653358E-09 0.264E-04 1.04 33.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.077 sec * total energy : -174.3801320 Eh change -0.1267405E-04 Eh gradient norm : 0.0006967 Eh/α predicted -0.4891315E-05 ( -61.41%) displ. norm : 0.2241626 α lambda -0.1213796E-04 maximum displ.: 0.1372424 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -176.4156423 -0.176416E+03 0.143E-02 1.05 0.0 T 2 -176.4156420 0.364909E-06 0.138E-02 1.04 1.0 T 3 -176.4156427 -0.756071E-06 0.995E-03 1.05 1.0 T 4 -176.4156429 -0.133436E-06 0.340E-03 1.05 2.6 T 5 -176.4156431 -0.270714E-06 0.204E-03 1.05 4.3 T 6 -176.4156432 -0.404222E-07 0.552E-04 1.05 16.0 T 7 -176.4156432 -0.109432E-08 0.281E-04 1.05 31.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.076 sec * total energy : -174.3801479 Eh change -0.1591967E-04 Eh gradient norm : 0.0006593 Eh/α predicted -0.6209435E-05 ( -61.00%) displ. norm : 0.2792983 α lambda -0.1507180E-04 maximum displ.: 0.1691516 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -176.4155427 -0.176416E+03 0.175E-02 1.05 0.0 T 2 -176.4155424 0.331166E-06 0.176E-02 1.05 1.0 T 3 -176.4155433 -0.963003E-06 0.115E-02 1.05 1.0 T 4 -176.4155434 -0.905207E-07 0.479E-03 1.05 1.8 T 5 -176.4155437 -0.293099E-06 0.224E-03 1.05 3.9 T 6 -176.4155438 -0.475873E-07 0.577E-04 1.05 15.3 T 7 -176.4155438 -0.154873E-08 0.337E-04 1.05 26.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.075 sec * total energy : -174.3801665 Eh change -0.1863358E-04 Eh gradient norm : 0.0006053 Eh/α predicted -0.7797713E-05 ( -58.15%) displ. norm : 0.2802473 α lambda -0.1373392E-04 maximum displ.: 0.1710687 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -176.4155632 -0.176416E+03 0.170E-02 1.05 0.0 T 2 -176.4155628 0.344682E-06 0.183E-02 1.05 1.0 T 3 -176.4155638 -0.939499E-06 0.109E-02 1.05 1.0 T 4 -176.4155638 -0.306668E-07 0.529E-03 1.05 1.7 T 5 -176.4155640 -0.234946E-06 0.191E-03 1.05 4.6 T 6 -176.4155641 -0.402016E-07 0.417E-04 1.05 21.1 T 7 -176.4155641 -0.975973E-09 0.323E-04 1.05 27.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.077 sec * total energy : -174.3801832 Eh change -0.1671890E-04 Eh gradient norm : 0.0006456 Eh/α predicted -0.7107866E-05 ( -57.49%) displ. norm : 0.2804094 α lambda -0.1323469E-04 maximum displ.: 0.1719295 α in ANC's #4, #5, #10, ... * RMSD in coord.: 0.3526936 α energy gain -0.2711502E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9669597658226684E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010003 0.010031 0.010067 0.010088 0.010193 0.010216 0.010261 0.010392 0.010457 0.010571 0.010716 Highest eigenvalues 2.142476 2.155333 2.183901 2.503999 2.518131 2.531455 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -176.4155579 -0.176416E+03 0.162E-02 1.05 0.0 T 2 -176.4155571 0.790675E-06 0.180E-02 1.05 1.0 T 3 -176.4155584 -0.132250E-05 0.108E-02 1.05 1.0 T 4 -176.4155582 0.147142E-06 0.599E-03 1.05 1.5 T 5 -176.4155587 -0.431973E-06 0.143E-03 1.05 6.1 T 6 -176.4155587 -0.294186E-07 0.402E-04 1.05 21.9 T 7 -176.4155587 -0.560163E-09 0.310E-04 1.05 28.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.077 sec * total energy : -174.3801990 Eh change -0.1579578E-04 Eh gradient norm : 0.0006666 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0247564 α lambda -0.4614623E-05 maximum displ.: 0.0087284 α in ANC's #6, #18, #9, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -176.4154960 -0.176415E+03 0.361E-03 1.05 0.0 T 2 -176.4154955 0.499275E-06 0.624E-03 1.05 1.4 T 3 -176.4154962 -0.766310E-06 0.178E-03 1.05 5.0 T 4 -176.4154961 0.160898E-06 0.167E-03 1.05 5.3 T 5 -176.4154962 -0.173200E-06 0.797E-04 1.05 11.0 T 6 -176.4154962 -0.812597E-08 0.250E-04 1.05 35.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.077 sec * total energy : -174.3802049 Eh change -0.5824477E-05 Eh gradient norm : 0.0004104 Eh/α predicted -0.2312167E-05 ( -60.30%) displ. norm : 0.1159582 α lambda -0.1612045E-04 maximum displ.: 0.0420533 α in ANC's #6, #18, #9, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -176.4152987 -0.176415E+03 0.139E-02 1.04 0.0 T 2 -176.4152896 0.910496E-05 0.241E-02 1.04 1.0 T 3 -176.4153037 -0.140695E-04 0.694E-03 1.04 1.3 T 4 -176.4153017 0.202419E-05 0.658E-03 1.04 1.3 T 5 -176.4153040 -0.229528E-05 0.337E-03 1.04 2.6 T 6 -176.4153041 -0.110683E-06 0.104E-03 1.04 8.4 T 7 -176.4153041 -0.971667E-08 0.443E-04 1.04 19.9 T 8 -176.4153041 -0.422287E-08 0.263E-04 1.04 33.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.076 sec * total energy : -174.3802187 Eh change -0.1380990E-04 Eh gradient norm : 0.0009376 Eh/α predicted -0.8109316E-05 ( -41.28%) displ. norm : 0.0517213 α lambda -0.4016545E-05 maximum displ.: 0.0214563 α in ANC's #6, #18, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -176.4154591 -0.176415E+03 0.449E-03 1.04 0.0 T 2 -176.4154590 0.747488E-07 0.475E-03 1.04 1.9 T 3 -176.4154592 -0.189013E-06 0.305E-03 1.04 2.9 T 4 -176.4154592 0.288356E-07 0.206E-03 1.04 4.3 T 5 -176.4154593 -0.666282E-07 0.741E-04 1.04 11.9 T 6 -176.4154593 -0.882551E-08 0.204E-04 1.04 43.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.076 sec * total energy : -174.3802231 Eh change -0.4469235E-05 Eh gradient norm : 0.0006306 Eh/α predicted -0.2012211E-05 ( -54.98%) displ. norm : 0.0868765 α lambda -0.5928660E-05 maximum displ.: 0.0372123 α in ANC's #6, #18, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 96 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0247269 Eh -15.5164 kcal/mol total RMSD : 1.2552983 a0 0.6643 Å total power (kW/mol): -0.6762554 (step) -3.1397 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 20.677 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.967 sec ( 4.679%) ANC generation ... 0 min, 0.074 sec ( 0.360%) coordinate transformation ... 0 min, 0.011 sec ( 0.055%) single point calculation ... 0 min, 19.425 sec ( 93.943%) optimization log ... 0 min, 0.048 sec ( 0.234%) hessian update ... 0 min, 0.012 sec ( 0.057%) rational function ... 0 min, 0.033 sec ( 0.162%) ================ final structure: ================ 129 xtb: 6.5.1 (b24c23e) N -2.89292305514177 -3.53784481321879 2.57645985848290 C -2.40858996403064 -4.53057240762536 1.63924143402987 C -2.62657948342276 -5.93161802041959 2.19899168176846 N -3.90137341735029 -6.01417556403897 2.90306627215878 C -5.03894193082371 -6.01741284904165 1.99741962265963 C -6.28754732639571 -5.63700387652915 2.78686747082586 N -5.98434926352384 -4.49229376821357 3.61905701488760 Mo -4.05752510942716 -4.14387182602133 4.16013179435118 N -2.71783148128447 -5.48442824120682 5.05671773352990 C -3.42147727943017 -6.72796761792502 5.19631876724480 C -3.89043626892929 -7.18347174439302 3.78971273650641 H -4.31450628186634 -6.60429075164570 5.84576659545215 H -2.81147913734331 -7.51561289482699 5.65286223101246 H -4.88922600106083 -7.61827649558915 3.85460176838686 H -3.21803249195624 -7.95159115457147 3.38850640881254 H -7.08386246943584 -5.41760342639332 2.06524166115369 H -6.62369059522767 -6.49877174120925 3.39505738405860 H -4.87012044985318 -5.25598811716400 1.23067157442493 H -5.16967876778525 -6.99285748007394 1.50348311113384 H -1.32685954466247 -4.41828348971534 1.45139266229568 H -2.91455943668919 -4.43675302014149 0.66223213878988 H -1.84560349642890 -6.12679024405990 2.93571332183450 H -2.56480636951668 -6.68027448348410 1.39416065663723 C -3.12791993567717 3.09578722205567 -1.36224454773976 C -3.65999996731112 1.97937466276353 -2.25379480018269 C -5.04540399901008 1.50655933032130 -1.81847175075106 O -5.02394390196377 0.91767558811046 -0.51071167463015 C -4.72933438322351 -0.39396636204549 -0.43794829931509 O -4.50342651618637 -1.11085440622440 -1.38752256405288 N -4.75870327458513 -0.80342177713968 0.85126703653366 C -4.35097470591115 -2.11927470706040 1.26315314927724 C -2.98846729366289 -2.19321032787133 2.01749715406646 C -1.85570013226773 -1.80572059160636 1.03984104962863 C -0.59543151008911 -1.41561755851979 1.80473965940303 C -0.80267280852845 -0.07962567022651 2.52916201325342 C -2.28820854579403 0.14950196844756 2.82488951176624 C -2.97031217063793 -1.17051695050878 3.17727492690012 C -10.42334180466536 -1.46773850823988 11.45026622365225 C -10.25716121754977 -2.50724583559052 10.34850500428488 C -9.03117896237185 -2.21290612754703 9.49522941691677 O -8.93774485733206 -3.22454366838507 8.48035012691787 C -7.83708777753310 -3.22189090974127 7.71422407752468 O -6.93061537855846 -2.41425400092377 7.82744491757132 N -7.89071654692976 -4.22834549290220 6.82180047943989 C -6.88480922310817 -4.54763645544187 5.83663183081818 C -7.11071906325732 -3.97999628032921 4.39860855874588 C -8.53057792229309 -4.40001601292828 3.95042577739037 C -9.01274111094151 -3.82476875815432 2.60816352054800 C -8.26990541282732 -2.53769685222912 2.26089382203110 C -8.06626786926172 -1.73231571419312 3.53676553701456 C -7.05663396635894 -2.43148720457184 4.45198499807088 C -1.75889212242261 2.24491602564579 8.86763606360093 C -2.28445295288469 1.09890274763631 8.01121688147059 C -1.17416198685579 0.11176132167925 7.67612776042557 O -1.71276949823647 -0.93626885623398 6.86420031966274 C -0.83355522718901 -1.93270070359623 6.52161559759373 O 0.33096922482059 -1.92049347078945 6.87854791229812 N -1.41653117699841 -2.83160454280486 5.73118771352355 C -0.76809406651911 -4.04716107823629 5.31064674108441 C -1.47756508702936 -5.33957693056514 5.78997394490849 C -1.75386137850216 -5.26127563091096 7.31093710604469 C -0.48823285080966 -5.14669746061821 8.16206113495783 C 0.60480488148530 -6.13551061831740 7.72029337163866 C 0.05292850780730 -7.18052227520463 6.75693740747027 C -0.48009532650815 -6.50703841838383 5.49418768480627 H -3.77080723086764 3.97032699346024 -1.42625433915287 H -2.12456094905949 3.37831393623345 -1.66999123350439 H -3.09356538181624 2.77047315261477 -0.32480108430669 H -2.98010958350382 1.12465042832702 -2.23529916312600 H -3.73476615116368 2.32845141203677 -3.28432508369758 H -5.43386774126099 0.76868814872529 -2.52724081751775 H -5.73617281125207 2.34713131472204 -1.73142754859719 H -4.91915977842886 -0.10238262693374 1.55506405534210 H -4.29612791045196 -2.71140021609420 0.34585001461674 H -5.10324844790118 -2.55075320327429 1.94000614585023 H -1.64639059024726 -2.61314009896021 0.34185992710959 H -2.19010218927138 -0.95878573636075 0.43912705270734 H 0.25109869491108 -1.34299110044945 1.12096687690199 H -0.37194816301054 -2.20057269278306 2.53062043223275 H -0.23612364543594 -0.08215028116807 3.46233682298732 H -0.42732062341509 0.74250681632660 1.91794896988244 H -2.77088298317799 0.60881445123227 1.96128590553599 H -2.39409065539782 0.84327291440475 3.66124328894194 H -2.41623827877026 -1.63029384093465 3.99458608345805 H -3.98900755639566 -0.98706203661915 3.53195955979555 H -10.54479869170669 -0.47503654085951 11.02409510560752 H -9.55267902573138 -1.45873786175024 12.10133188282120 H -11.30062762212202 -1.69831163685569 12.04772383806939 H -11.13638285224273 -2.51540490487794 9.70299496587027 H -10.14796110678403 -3.50193242668821 10.78305341650469 H -8.11247448616179 -2.22500492544151 10.09207491634645 H -9.10756583316935 -1.23344078403144 9.00947211755392 H -8.72972894882474 -4.78771559454307 6.85457604966099 H -6.82528971313828 -5.64012590639874 5.76872597381668 H -5.91789808963306 -4.15004636733926 6.15494085739275 H -8.62114767227946 -5.48675398926081 3.94873827698492 H -9.19394877031396 -4.02440578419241 4.73194925842882 H -10.07990169157886 -3.61132796187792 2.69418244712554 H -8.89860862299744 -4.54791386194176 1.79976342821943 H -7.29568395881213 -2.77049264587284 1.82675464292592 H -8.83700704863476 -1.96319279105792 1.52778065687273 H -9.02690087649759 -1.62615662622335 4.04538138811237 H -7.70592110073100 -0.72794100613470 3.30822992668453 H -7.21201363335246 -2.09349408323237 5.47710530484123 H -6.03657552445471 -2.14900015502336 4.16960760477923 H -2.56316225518694 2.93957429628063 9.09174717819451 H -0.97129573817090 2.77950482197482 8.34303374639378 H -1.35500197956091 1.86511446967852 9.80241812849320 H -3.07977542604494 0.56663472024541 8.53809303392708 H -2.70180401727695 1.48589846716892 7.07977372092823 H -0.74825888599592 -0.32833741837870 8.58562731444696 H -0.36119479840510 0.60158453714558 7.12764764816503 H -2.43975566493011 -2.89587447780270 5.60086523142946 H 0.25979614229656 -4.01789884059962 5.67825382191264 H -0.76919624490324 -4.06292643493581 4.21342027148056 H -2.40951221848477 -4.40594385601167 7.49634249374430 H -2.30841240939200 -6.15595978932484 7.60085907220653 H -0.10323423177767 -4.12695482477827 8.10693573249022 H -0.76233539384750 -5.32817119102593 9.20370905389900 H 1.03617096203088 -6.62885482913215 8.59205740651046 H 1.41058886084263 -5.59332150109020 7.22118186838993 H -0.73421184364157 -7.75376859390078 7.24882803458386 H 0.84641690368097 -7.87723920034323 6.47969953752622 H -0.95285513237484 -7.25427235794901 4.85626355703066 H 0.36708077350210 -6.10903292524548 4.93164685171850 N -4.18732607088326 -3.04120432783688 5.54565571541052 N -4.22540288438343 -2.49038987851970 6.79720194567716 H -5.17161158497432 -2.32666400520902 7.11803401364094 H -3.61192751789702 -1.68941276244423 6.85943046265238 Bond Distances (Angstroems) --------------------------- N1-C2=1.4486 N1-Mo8=2.0571 N1-C32=1.4593 C2-N1=1.4486 C2-C3=1.5244 C2-H20=1.1036 C2-H21=1.1042 C3-C2=1.5244 C3-N4=1.4586 C3-H22=1.0912 C3-H23=1.1009 N4-C3=1.4586 N4-C5=1.4541 N4-Mo8=2.2589 N4-C11=1.4675 C5-N4=1.4541 C5-C6=1.5254 C5-H18=1.0937 C5-H19=1.1012 C6-C5=1.5254 C6-N7=1.4474 C6-H16=1.0968 C6-H17=1.1070 N7-C6=1.4474 N7-Mo8=2.0315 N7-C46=1.4625 Mo8-N1=2.0571 Mo8-N4=2.2589 Mo8-N7=2.0315 Mo8-N9=2.0966 Mo8-C10=2.8558 Mo8-N126=1.7755 N9-Mo8=2.0966 N9-C10=1.4356 N9-C60=1.4481 C10-Mo8=2.8558 C10-N9=1.4356 C10-C11=1.5511 C10-H12=1.1111 C10-H13=1.0959 C11-N4=1.4675 C11-C10=1.5511 C11-H14=1.0913 C11-H15=1.0969 H12-C10=1.1111 H13-C10=1.0959 H14-C11=1.0913 H15-C11=1.0969 H16-C6=1.0968 H17-C6=1.1070 H18-C5=1.0937 H19-C5=1.1012 H20-C2=1.1036 H21-C2=1.1042 H22-C3=1.0912 H23-C3=1.1009 C24-C25=1.5246 C24-H66=1.0873 C24-H67=1.0869 C24-H68=1.0878 C25-C24=1.5246 C25-C26=1.5272 C25-H69=1.0923 C25-H70=1.0906 C26-C25=1.5272 C26-O27=1.4344 C26-H71=1.0944 C26-H72=1.0915 O27-C26=1.4344 O27-C28=1.3463 C28-O27=1.3463 C28-O29=1.2111 C28-N30=1.3530 O29-C28=1.2111 N30-C28=1.3530 N30-C31=1.4378 N30-H73=1.0062 C31-N30=1.4378 C31-C32=1.5591 C31-H74=1.0932 C31-H75=1.1001 C32-N1=1.4593 C32-C31=1.5591 C32-C33=1.5457 C32-C37=1.5464 C33-C32=1.5457 C33-C34=1.5250 C33-H76=1.0876 C33-H77=1.0909 C34-C33=1.5250 C34-C35=1.5338 C34-H78=1.0906 C34-H79=1.0922 C35-C34=1.5338 C35-C36=1.5319 C35-H80=1.0917 C35-H81=1.0910 C36-C35=1.5319 C36-C37=1.5271 C36-H82=1.0908 C36-H83=1.0918 C37-C32=1.5464 C37-C36=1.5271 C37-H84=1.0892 C37-H85=1.0942 C38-C39=1.5238 C38-H86=1.0871 C38-H87=1.0872 C38-H88=1.0862 C39-C38=1.5238 C39-C40=1.5224 C39-H89=1.0908 C39-H90=1.0909 C40-C39=1.5224 C40-O41=1.4360 C40-H91=1.0956 C40-H92=1.0960 O41-C40=1.4360 O41-C42=1.3410 C42-O41=1.3410 C42-O43=1.2193 C42-N44=1.3462 O43-C42=1.2193 N44-C42=1.3462 N44-C45=1.4437 N44-H93=1.0089 C45-N44=1.4437 C45-C46=1.5624 C45-H94=1.0962 C45-H95=1.0928 C46-N7=1.4625 C46-C45=1.5624 C46-C47=1.5470 C46-C51=1.5504 C47-C46=1.5470 C47-C48=1.5379 C47-H96=1.0905 C47-H97=1.0918 C48-C47=1.5379 C48-C49=1.5261 C48-H98=1.0917 C48-H99=1.0906 C49-C48=1.5261 C49-C50=1.5225 C49-H100=1.0917 C49-H101=1.0905 C50-C49=1.5225 C50-C51=1.5316 C50-H102=1.0921 C50-H103=1.0913 C51-C46=1.5504 C51-C50=1.5316 C51-H104=1.0905 C51-H105=1.0955 C52-C53=1.5241 C52-H106=1.0861 C52-H107=1.0869 C52-H108=1.0868 C53-C52=1.5241 C53-C54=1.5230 C53-H109=1.0924 C53-H110=1.0916 C54-C53=1.5230 C54-O55=1.4310 C54-H111=1.0965 C54-H112=1.0962 O55-C54=1.4310 O55-C56=1.3723 C56-O55=1.3723 C56-O57=1.2181 C56-N58=1.3314 O57-C56=1.2181 N58-C56=1.3314 N58-C59=1.4405 N58-H113=1.0335 C59-N58=1.4405 C59-C60=1.5503 C59-H114=1.0920 C59-H115=1.0973 C60-N9=1.4481 C60-C59=1.5503 C60-C61=1.5478 C60-C65=1.5638 C61-C60=1.5478 C61-C62=1.5295 C61-H116=1.0935 C61-H117=1.0918 C62-C61=1.5295 C62-C63=1.5387 C62-H118=1.0914 C62-H119=1.0923 C63-C62=1.5387 C63-C64=1.5247 C63-H120=1.0906 C63-H121=1.0920 C64-C63=1.5247 C64-C65=1.5272 C64-H122=1.0909 C64-H123=1.0917 C65-C60=1.5638 C65-C64=1.5272 C65-H124=1.0903 C65-H125=1.0920 H66-C24=1.0873 H67-C24=1.0869 H68-C24=1.0878 H69-C25=1.0923 H70-C25=1.0906 H71-C26=1.0944 H72-C26=1.0915 H73-N30=1.0062 H74-C31=1.0932 H75-C31=1.1001 H76-C33=1.0876 H77-C33=1.0909 H78-C34=1.0906 H79-C34=1.0922 H80-C35=1.0917 H81-C35=1.0910 H82-C36=1.0908 H83-C36=1.0918 H84-C37=1.0892 H85-C37=1.0942 H86-C38=1.0871 H87-C38=1.0872 H88-C38=1.0862 H89-C39=1.0908 H90-C39=1.0909 H91-C40=1.0956 H92-C40=1.0960 H93-N44=1.0089 H94-C45=1.0962 H95-C45=1.0928 H96-C47=1.0905 H97-C47=1.0918 H98-C48=1.0917 H99-C48=1.0906 H100-C49=1.0917 H101-C49=1.0905 H102-C50=1.0921 H103-C50=1.0913 H104-C51=1.0905 H105-C51=1.0955 H106-C52=1.0861 H107-C52=1.0869 H108-C52=1.0868 H109-C53=1.0924 H110-C53=1.0916 H111-C54=1.0965 H112-C54=1.0962 H113-N58=1.0335 H114-C59=1.0920 H115-C59=1.0973 H116-C61=1.0935 H117-C61=1.0918 H118-C62=1.0914 H119-C62=1.0923 H120-C63=1.0906 H121-C63=1.0920 H122-C64=1.0909 H123-C64=1.0917 H124-C65=1.0903 H125-C65=1.0920 N126-Mo8=1.7755 N126-N127=1.3679 N127-N126=1.3679 N127-H128=1.0124 N127-H129=1.0108 H128-N127=1.0124 H129-N127=1.0108 C H Rav=1.0929 sigma=0.0047 Rmin=1.0861 Rmax=1.1111 69 C C Rav=1.5358 sigma=0.0129 Rmin=1.5224 Rmax=1.5638 30 N H Rav=1.0144 sigma=0.0098 Rmin=1.0062 Rmax=1.0335 5 N C Rav=1.4290 sigma=0.0438 Rmin=1.3314 Rmax=1.4675 15 N N Rav=1.3679 sigma=0.0000 Rmin=1.3679 Rmax=1.3679 1 O C Rav=1.3344 sigma=0.0902 Rmin=1.2111 Rmax=1.4360 9 Mo C Rav=2.8558 sigma=0.0000 Rmin=2.8558 Rmax=2.8558 1 Mo N Rav=2.0439 sigma=0.1558 Rmin=1.7755 Rmax=2.2589 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.04 C32-N1-C2=113.92 C32-N1-Mo8=121.96 C3-C2-N1=110.15 H20-C2-N1=111.60 H20-C2-C3=107.23 H21-C2-N1=111.16 H21-C2-C3=109.72 H21-C2-H20=106.85 N4-C3-C2=110.75 H22-C3-C2=108.06 H22-C3-N4=106.83 H23-C3-C2=110.40 H23-C3-N4=111.31 H23-C3-H22=109.38 C5-N4-C3=112.53 Mo8-N4-C3=106.39 Mo8-N4-C5=107.12 C11-N4-C3=109.28 C11-N4-C5=112.36 C11-N4-Mo8=108.91 C6-C5-N4=108.51 H18-C5-N4=108.32 H18-C5-C6=108.39 H19-C5-N4=111.98 H19-C5-C6=110.85 H19-C5-H18=108.70 N7-C6-C5=108.86 H16-C6-C5=107.68 H16-C6-N7=111.85 H17-C6-C5=109.80 H17-C6-N7=111.31 H17-C6-H16=107.26 Mo8-N7-C6=119.18 C46-N7-C6=114.97 C46-N7-Mo8=121.90 N4-Mo8-N1= 77.08 N7-Mo8-N1=112.49 N7-Mo8-N4= 77.02 N9-Mo8-N1= 98.97 N9-Mo8-N4= 70.39 N9-Mo8-N7=127.61 C10-Mo8-N1=114.82 C10-Mo8-N4= 55.76 C10-Mo8-N7= 98.78 C10-Mo8-N9= 28.83 N126-Mo8-N1=117.34 N126-Mo8-N4=162.46 N126-Mo8-N7=104.18 N126-Mo8-N9= 96.32 N126-Mo8-C10=107.16 C10-N9-Mo8=106.39 C60-N9-Mo8=134.42 C60-N9-C10=117.21 N9-C10-Mo8= 44.77 C11-C10-Mo8= 82.49 C11-C10-N9=108.32 H12-C10-Mo8= 86.12 H12-C10-N9=110.75 H12-C10-C11=108.65 H13-C10-Mo8=157.74 H13-C10-N9=112.97 H13-C10-C11=109.57 H13-C10-H12=106.49 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=347.62 C3-C2-N1-C32=192.30 H20-C2-N1-Mo8=228.63 H20-C2-N1-C32= 73.31 H21-C2-N1-Mo8=109.45 H21-C2-N1-C32=314.13 N4-C3-C2-N1= 38.43 N4-C3-C2-H20=160.05 N4-C3-C2-H21=275.74 H22-C3-C2-N1=281.75 H22-C3-C2-H20= 43.37 H22-C3-C2-H21=159.06 H23-C3-C2-N1=162.17 H23-C3-C2-H20=283.79 H23-C3-C2-H21= 39.49 C5-N4-C3-C2= 73.14 C5-N4-C3-H22=190.58 C5-N4-C3-H23=309.92 Mo8-N4-C3-C2=316.12 Mo8-N4-C3-H22= 73.56 Mo8-N4-C3-H23=192.91 C11-N4-C3-C2=198.69 C11-N4-C3-H22=316.13 C11-N4-C3-H23= 75.47 C6-C5-N4-C3=198.75 C6-C5-N4-Mo8=315.33 C6-C5-N4-C11= 74.89 H18-C5-N4-C3=316.23 H18-C5-N4-Mo8= 72.81 H18-C5-N4-C11=192.36 H19-C5-N4-C3= 76.08 H19-C5-N4-Mo8=192.66 H19-C5-N4-C11=312.22 N7-C6-C5-N4= 45.73 N7-C6-C5-H18=288.30 N7-C6-C5-H19=169.08 H16-C6-C5-N4=167.17 H16-C6-C5-H18= 49.74 H16-C6-C5-H19=290.52 H17-C6-C5-N4=283.64 H17-C6-C5-H18=166.21 H17-C6-C5-H19= 46.99 Mo8-N7-C6-C5=335.76 Mo8-N7-C6-H16=216.89 Mo8-N7-C6-H17= 96.92 C46-N7-C6-C5=177.68 C46-N7-C6-H16= 58.82 C46-N7-C6-H17=298.84 N4-Mo8-N1-C2=351.16 N4-Mo8-N1-C32=144.43 N7-Mo8-N1-C2=281.31 N7-Mo8-N1-C32= 74.58 N9-Mo8-N1-C2= 58.53 N9-Mo8-N1-C32=211.80 C10-Mo8-N1-C2= 33.24 C10-Mo8-N1-C32=186.51 N126-Mo8-N1-C2=160.48 N126-Mo8-N1-C32=313.75 N1-Mo8-N4-C3= 28.73 N1-Mo8-N4-C5=268.16 N1-Mo8-N4-C11=146.41 N7-Mo8-N4-C3=145.83 N7-Mo8-N4-C5= 25.26 N7-Mo8-N4-C11=263.51 N9-Mo8-N4-C3=284.16 N9-Mo8-N4-C5=163.60 N9-Mo8-N4-C11= 41.85 C10-Mo8-N4-C3=256.10 C10-Mo8-N4-C5=135.54 C10-Mo8-N4-C11= 13.79 N126-Mo8-N4-C3=241.85 N126-Mo8-N4-C5=121.29 N126-Mo8-N4-C11=359.54 N1-Mo8-N7-C6= 69.88 N1-Mo8-N7-C46=226.39 N4-Mo8-N7-C6= 0.00 N4-Mo8-N7-C46=156.50 N9-Mo8-N7-C6=307.75 N9-Mo8-N7-C46=104.26 C10-Mo8-N7-C6=308.30 C10-Mo8-N7-C46=104.81 N126-Mo8-N7-C6=197.99 N126-Mo8-N7-C46=354.50 C10-N9-Mo8-N1=233.51 C10-N9-Mo8-N4=306.26 C10-N9-Mo8-N7= 1.12 C10-N9-Mo8-N126=114.48 C60-N9-Mo8-N1= 70.66 C60-N9-Mo8-N4=143.41 C60-N9-Mo8-N7=198.28 C60-N9-Mo8-C10=197.16 C60-N9-Mo8-N126=311.64 Mo8-C10-N9-C60=166.30 C11-C10-N9-Mo8= 58.05 C11-C10-N9-C60=224.34 H12-C10-N9-Mo8=298.99 H12-C10-N9-C60=105.29 H13-C10-N9-Mo8=179.63 H13-C10-N9-C60=345.92 CMA Distance (Angstroems) --------------------------- R(CMA): 4.9581 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 300 : : # atomic orbitals 299 : : # shells 185 : : # electrons 317 : : 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 -176.4154593 -0.176415E+03 0.133E-04 1.04 0.0 T 2 -176.4154593 0.384858E-09 0.253E-04 1.04 34.9 T 3 -176.4154593 -0.545811E-09 0.455E-05 1.04 193.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7765036 -21.1297 ... ... ... ... 153 2.0000 -0.4077262 -11.0948 154 2.0000 -0.3802252 -10.3465 155 2.0000 -0.3771228 -10.2620 156 2.0000 -0.3629719 -9.8770 157 2.0000 -0.3489590 -9.4957 158 2.0000 -0.3381980 -9.2028 159 1.0000 -0.2831198 -7.7041 (HOMO) 160 -0.2448717 -6.6633 (LUMO) 161 -0.2358979 -6.4191 162 -0.2260929 -6.1523 163 -0.2190534 -5.9607 164 -0.2178240 -5.9273 ... ... ... 299 2.1038336 57.2482 ------------------------------------------------------------- HL-Gap 0.0382481 Eh 1.0408 eV Fermi-level -0.2873273 Eh -7.8186 eV SCC (total) 0 d, 0 h, 0 min, 0.140 sec SCC setup ... 0 min, 0.003 sec ( 2.006%) Dispersion ... 0 min, 0.002 sec ( 1.593%) classical contributions ... 0 min, 0.000 sec ( 0.225%) integral evaluation ... 0 min, 0.012 sec ( 8.861%) iterations ... 0 min, 0.044 sec ( 31.455%) molecular gradient ... 0 min, 0.077 sec ( 54.653%) printout ... 0 min, 0.002 sec ( 1.170%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -174.380223148951 Eh :: :: total w/o Gsasa/hb -174.334378084692 Eh :: :: gradient norm 0.000629366518 Eh/a0 :: :: HOMO-LUMO gap 1.040783502140 eV :: ::.................................................:: :: SCC energy -176.415459279116 Eh :: :: -> isotropic ES 0.306030790147 Eh :: :: -> anisotropic ES 0.010274563127 Eh :: :: -> anisotropic XC 0.074662603331 Eh :: :: -> dispersion -0.167873933797 Eh :: :: -> Gsolv -0.094827679048 Eh :: :: -> Gelec -0.048982614789 Eh :: :: -> Gsasa -0.050368944130 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.025753701446 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00063 estimated CPU time 31.02 min estimated wall time 4.43 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.72 7.49 13.67 18.42 20.51 21.83 eigval : 22.63 26.84 28.62 36.65 40.68 41.38 eigval : 47.63 50.94 53.99 58.06 61.96 63.86 eigval : 65.87 67.92 74.90 77.60 79.69 81.72 eigval : 86.67 89.18 94.04 101.78 106.36 117.50 eigval : 125.69 132.60 140.47 146.94 153.74 155.89 eigval : 157.98 168.06 176.25 179.30 186.96 192.94 eigval : 199.92 201.64 207.68 212.06 220.06 226.74 eigval : 228.66 232.21 233.66 239.06 244.01 246.29 eigval : 250.05 257.98 272.83 275.54 279.30 284.35 eigval : 287.91 298.85 306.56 309.11 317.89 320.82 eigval : 323.87 333.45 339.49 349.72 351.69 366.70 eigval : 374.85 378.75 388.70 393.14 404.78 414.98 eigval : 423.78 429.85 432.58 439.23 442.91 458.65 eigval : 461.02 465.90 474.09 478.75 483.02 516.00 eigval : 520.09 529.65 532.59 543.32 551.18 559.97 eigval : 564.58 568.82 579.49 588.75 606.28 617.68 eigval : 621.63 643.28 667.73 674.23 678.37 681.20 eigval : 685.58 688.38 749.66 757.44 767.68 774.38 eigval : 787.73 789.89 797.96 800.79 801.99 803.55 eigval : 818.68 827.76 836.77 841.49 850.41 867.33 eigval : 880.38 886.04 891.50 895.84 897.63 898.52 eigval : 901.80 907.45 909.00 912.45 917.75 932.32 eigval : 940.91 942.34 949.01 953.10 957.39 958.85 eigval : 961.94 964.52 966.86 970.86 974.58 977.97 eigval : 984.01 987.03 994.30 995.99 1005.83 1008.80 eigval : 1016.97 1019.57 1022.47 1033.02 1038.99 1053.95 eigval : 1059.83 1067.86 1069.21 1079.19 1086.14 1087.55 eigval : 1092.48 1092.66 1094.01 1100.22 1102.19 1106.16 eigval : 1108.85 1112.75 1114.84 1116.76 1123.12 1125.22 eigval : 1129.31 1131.53 1135.16 1136.85 1139.13 1140.85 eigval : 1142.91 1142.95 1146.38 1149.01 1151.30 1151.89 eigval : 1153.02 1154.63 1156.16 1159.61 1160.53 1161.91 eigval : 1164.69 1165.93 1172.72 1180.76 1183.57 1188.01 eigval : 1192.83 1196.19 1203.75 1215.63 1219.53 1222.71 eigval : 1224.05 1226.56 1227.60 1228.78 1233.72 1234.27 eigval : 1235.05 1241.73 1242.60 1245.20 1250.50 1253.07 eigval : 1253.92 1255.08 1256.50 1257.58 1260.69 1264.54 eigval : 1264.97 1270.73 1289.48 1293.64 1294.23 1303.75 eigval : 1314.16 1315.23 1321.19 1321.68 1323.51 1324.23 eigval : 1325.76 1327.03 1328.16 1332.19 1335.80 1338.20 eigval : 1338.95 1341.36 1342.41 1342.97 1344.39 1344.89 eigval : 1346.31 1348.44 1349.23 1351.07 1351.49 1351.84 eigval : 1353.46 1355.69 1362.99 1391.86 1406.80 1408.04 eigval : 1408.35 1410.28 1413.24 1420.34 1421.75 1426.96 eigval : 1430.33 1438.80 1442.02 1459.73 1468.30 1473.13 eigval : 1473.55 1475.20 1475.83 1478.74 1481.07 1482.09 eigval : 1483.33 1483.92 1485.99 1486.63 1487.01 1487.98 eigval : 1491.08 1491.27 1491.34 1492.70 1495.17 1495.24 eigval : 1497.16 1497.68 1498.55 1504.53 1505.56 1508.88 eigval : 1515.10 1515.86 1520.18 1530.15 1722.07 1737.10 eigval : 1746.98 2680.09 2759.39 2778.57 2824.11 2857.05 eigval : 2861.43 2864.59 2894.13 2904.81 2908.08 2908.63 eigval : 2908.78 2911.95 2915.01 2915.57 2918.75 2931.41 eigval : 2932.27 2936.45 2944.33 2955.43 2960.04 2960.47 eigval : 2961.12 2961.34 2961.41 2962.10 2966.48 2966.66 eigval : 2968.69 2970.59 2972.98 2973.47 2974.41 2975.21 eigval : 2975.47 2978.49 2979.55 2981.62 2981.84 2982.67 eigval : 2984.47 2985.13 2985.54 2986.07 2986.48 2988.21 eigval : 2990.07 2990.85 2992.97 2993.20 2994.78 2996.21 eigval : 2996.69 2997.06 2997.82 2998.91 3000.45 3004.70 eigval : 3022.18 3032.49 3033.84 3039.83 3039.92 3043.39 eigval : 3043.77 3044.64 3046.36 3053.29 3053.37 3337.27 eigval : 3393.42 3433.65 3470.47 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7765034 -21.1297 ... ... ... ... 147 2.0000 -0.4374278 -11.9030 148 2.0000 -0.4350701 -11.8389 149 2.0000 -0.4278263 -11.6417 150 2.0000 -0.4222301 -11.4895 151 2.0000 -0.4209895 -11.4557 152 2.0000 -0.4198823 -11.4256 153 2.0000 -0.4077264 -11.0948 154 2.0000 -0.3802253 -10.3465 155 2.0000 -0.3771229 -10.2620 156 2.0000 -0.3629720 -9.8770 157 2.0000 -0.3489591 -9.4957 158 2.0000 -0.3381980 -9.2028 159 1.0000 -0.2831199 -7.7041 (HOMO) 160 -0.2448718 -6.6633 (LUMO) 161 -0.2358978 -6.4191 162 -0.2260930 -6.1523 163 -0.2190534 -5.9607 164 -0.2178240 -5.9273 165 -0.1803185 -4.9067 166 -0.1214984 -3.3061 167 -0.0715382 -1.9467 168 -0.0559935 -1.5237 169 -0.0497504 -1.3538 170 -0.0451323 -1.2281 ... ... ... 299 2.1038335 57.2482 ------------------------------------------------------------- HL-Gap 0.0382481 Eh 1.0408 eV Fermi-level -0.2873274 Eh -7.8186 eV # Z covCN q C6AA α(0) 1 7 N 2.671 -0.327 28.421 7.918 2 6 C 3.798 0.027 20.117 6.386 3 6 C 3.834 -0.009 20.714 6.475 4 7 N 3.517 -0.097 23.140 7.145 5 6 C 3.821 -0.003 20.618 6.462 6 6 C 3.810 0.026 20.135 6.387 7 7 N 2.676 -0.324 28.321 7.904 8 42 Mo 4.805 0.444 367.617 39.435 9 7 N 2.667 -0.324 28.329 7.905 10 6 C 3.929 0.022 20.140 6.378 11 6 C 3.808 -0.014 20.811 6.494 12 1 H 0.921 0.017 2.784 2.610 13 1 H 0.924 0.040 2.450 2.448 14 1 H 0.924 0.057 2.238 2.340 15 1 H 0.924 0.051 2.314 2.379 16 1 H 0.924 0.048 2.350 2.397 17 1 H 0.922 0.018 2.766 2.601 18 1 H 0.924 0.064 2.151 2.294 19 1 H 0.923 0.048 2.344 2.394 20 1 H 0.923 0.028 2.619 2.531 21 1 H 0.923 0.016 2.797 2.615 22 1 H 0.924 0.078 2.003 2.213 23 1 H 0.923 0.045 2.388 2.416 24 6 C 3.752 -0.109 22.649 6.787 25 6 C 3.799 -0.063 21.703 6.633 26 6 C 3.697 0.074 19.511 6.318 27 8 O 1.707 -0.308 19.140 5.907 28 6 C 2.652 0.405 20.178 7.349 29 8 O 0.857 -0.496 23.694 6.526 30 7 N 2.686 -0.214 25.657 7.523 31 6 C 3.744 -0.003 20.706 6.491 32 6 C 3.876 0.085 19.133 6.219 33 6 C 3.808 -0.069 21.810 6.648 34 6 C 3.804 -0.059 21.628 6.621 35 6 C 3.804 -0.062 21.686 6.630 36 6 C 3.802 -0.061 21.677 6.629 37 6 C 3.813 -0.084 22.089 6.690 38 6 C 3.753 -0.117 22.799 6.809 39 6 C 3.800 -0.065 21.747 6.640 40 6 C 3.698 0.082 19.379 6.297 41 8 O 1.708 -0.301 19.018 5.888 42 6 C 2.649 0.403 20.201 7.353 43 8 O 0.857 -0.524 24.327 6.613 44 7 N 2.686 -0.212 25.622 7.518 45 6 C 3.748 -0.030 21.173 6.563 46 6 C 3.878 0.087 19.088 6.212 47 6 C 3.805 -0.075 21.923 6.666 48 6 C 3.804 -0.059 21.633 6.622 49 6 C 3.805 -0.060 21.646 6.623 50 6 C 3.805 -0.062 21.694 6.631 51 6 C 3.807 -0.074 21.914 6.664 52 6 C 3.753 -0.117 22.806 6.810 53 6 C 3.799 -0.062 21.694 6.632 54 6 C 3.697 0.086 19.312 6.286 55 8 O 1.705 -0.348 19.849 6.015 56 6 C 2.652 0.408 20.118 7.338 57 8 O 0.857 -0.528 24.417 6.625 58 7 N 2.684 -0.294 27.572 7.799 59 6 C 3.749 0.012 20.443 6.448 60 6 C 3.839 0.085 19.137 6.223 61 6 C 3.804 -0.071 21.863 6.657 62 6 C 3.801 -0.060 21.654 6.625 63 6 C 3.803 -0.061 21.668 6.627 64 6 C 3.802 -0.060 21.651 6.625 65 6 C 3.806 -0.078 21.979 6.674 66 1 H 0.925 0.050 2.325 2.384 67 1 H 0.925 0.049 2.335 2.389 68 1 H 0.925 0.037 2.487 2.466 69 1 H 0.924 0.044 2.401 2.423 70 1 H 0.924 0.057 2.232 2.337 71 1 H 0.924 0.055 2.264 2.353 72 1 H 0.924 0.071 2.077 2.254 73 1 H 0.860 0.190 1.157 1.685 74 1 H 0.924 0.063 2.168 2.303 75 1 H 0.923 0.069 2.097 2.264 76 1 H 0.925 0.040 2.447 2.446 77 1 H 0.924 0.039 2.458 2.452 78 1 H 0.924 0.046 2.374 2.409 79 1 H 0.924 0.028 2.617 2.530 80 1 H 0.924 0.025 2.660 2.551 81 1 H 0.924 0.047 2.353 2.399 82 1 H 0.924 0.038 2.475 2.460 83 1 H 0.924 0.031 2.571 2.507 84 1 H 0.925 0.085 1.933 2.174 85 1 H 0.924 0.024 2.679 2.559 86 1 H 0.925 0.049 2.335 2.390 87 1 H 0.925 0.047 2.359 2.402 88 1 H 0.925 0.062 2.174 2.306 89 1 H 0.924 0.061 2.189 2.314 90 1 H 0.924 0.058 2.224 2.332 91 1 H 0.924 0.047 2.356 2.400 92 1 H 0.924 0.049 2.329 2.387 93 1 H 0.860 0.201 1.100 1.643 94 1 H 0.924 0.039 2.458 2.452 95 1 H 0.925 0.149 1.397 1.849 96 1 H 0.924 0.037 2.484 2.464 97 1 H 0.924 0.039 2.458 2.452 98 1 H 0.924 0.049 2.334 2.389 99 1 H 0.924 0.039 2.466 2.456 100 1 H 0.924 0.032 2.555 2.500 101 1 H 0.924 0.044 2.390 2.418 102 1 H 0.924 0.045 2.389 2.417 103 1 H 0.924 0.032 2.561 2.503 104 1 H 0.924 0.029 2.607 2.525 105 1 H 0.924 0.055 2.262 2.352 106 1 H 0.925 0.063 2.169 2.303 107 1 H 0.925 0.053 2.277 2.360 108 1 H 0.925 0.051 2.304 2.374 109 1 H 0.924 0.040 2.451 2.448 110 1 H 0.924 0.046 2.365 2.405 111 1 H 0.924 0.041 2.430 2.438 112 1 H 0.924 0.045 2.381 2.413 113 1 H 0.876 0.351 0.578 1.190 114 1 H 0.924 0.054 2.273 2.357 115 1 H 0.924 0.060 2.197 2.318 116 1 H 0.924 0.031 2.578 2.511 117 1 H 0.924 0.033 2.543 2.494 118 1 H 0.924 0.020 2.729 2.583 119 1 H 0.924 0.031 2.567 2.505 120 1 H 0.924 0.043 2.409 2.427 121 1 H 0.924 0.030 2.582 2.513 122 1 H 0.924 0.040 2.447 2.446 123 1 H 0.924 0.046 2.371 2.408 124 1 H 0.924 0.043 2.403 2.424 125 1 H 0.924 0.031 2.569 2.507 126 7 N 1.837 -0.360 30.222 8.147 127 7 N 2.714 -0.350 29.000 7.998 128 1 H 0.860 0.225 0.985 1.555 129 1 H 0.860 0.211 1.051 1.606 Mol. C6AA /au·bohr⁶ : 146823.827146 Mol. C8AA /au·bohr⁸ : 3584627.117103 Mol. α(0) /au : 578.604103 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 3.167 -- 2 C 1.007 32 C 0.995 8 Mo 0.912 2 6 C 3.988 -- 1 N 1.007 3 C 0.988 20 H 0.954 21 H 0.951 3 6 C 3.973 -- 2 C 0.988 4 N 0.978 23 H 0.964 22 H 0.950 4 7 N 3.430 -- 5 C 0.982 3 C 0.978 11 C 0.976 8 Mo 0.349 5 6 C 3.976 -- 6 C 0.988 4 N 0.982 19 H 0.964 18 H 0.950 6 6 C 3.988 -- 7 N 1.011 5 C 0.988 16 H 0.949 17 H 0.943 7 7 N 3.216 -- 6 C 1.011 46 C 0.994 8 Mo 0.960 8 42 Mo 6.178 -- 126 N 1.767 7 N 0.960 1 N 0.912 9 N 0.849 4 N 0.349 127 N 0.207 9 7 N 3.113 -- 10 C 1.026 60 C 1.004 8 Mo 0.849 10 6 C 3.991 -- 9 N 1.026 11 C 0.967 13 H 0.958 12 H 0.929 11 6 C 3.971 -- 4 N 0.976 15 H 0.970 10 C 0.967 14 H 0.962 12 1 H 0.997 -- 10 C 0.929 13 1 H 0.997 -- 10 C 0.958 14 1 H 0.996 -- 11 C 0.962 15 1 H 0.997 -- 11 C 0.970 16 1 H 0.997 -- 6 C 0.949 17 1 H 0.997 -- 6 C 0.943 18 1 H 0.995 -- 5 C 0.950 19 1 H 0.996 -- 5 C 0.964 20 1 H 0.996 -- 2 C 0.954 21 1 H 0.999 -- 2 C 0.951 22 1 H 0.994 -- 3 C 0.950 23 1 H 0.997 -- 3 C 0.964 24 6 C 3.995 -- 25 C 1.020 68 H 0.988 66 H 0.987 67 H 0.986 25 6 C 3.993 -- 24 C 1.020 26 C 1.001 69 H 0.976 70 H 0.973 26 6 C 3.911 -- 25 C 1.001 71 H 0.970 72 H 0.969 27 O 0.927 27 8 O 2.239 -- 28 C 1.077 26 C 0.927 29 O 0.132 28 6 C 3.940 -- 29 O 1.609 30 N 1.204 27 O 1.077 29 8 O 1.945 -- 28 C 1.609 30 N 0.161 27 O 0.132 30 7 N 3.400 -- 28 C 1.204 31 C 0.998 73 H 0.930 29 O 0.161 31 6 C 3.951 -- 30 N 0.998 74 H 0.962 32 C 0.936 75 H 0.919 32 6 C 3.980 -- 1 N 0.995 33 C 0.974 37 C 0.969 31 C 0.936 33 6 C 3.994 -- 34 C 1.009 32 C 0.974 77 H 0.971 76 H 0.970 34 6 C 3.997 -- 33 C 1.009 35 C 1.004 78 H 0.978 79 H 0.976 35 6 C 3.996 -- 36 C 1.006 34 C 1.004 80 H 0.982 81 H 0.980 36 6 C 3.996 -- 37 C 1.008 35 C 1.006 83 H 0.978 82 H 0.974 37 6 C 3.991 -- 36 C 1.008 32 C 0.969 85 H 0.954 84 H 0.935 38 6 C 3.991 -- 39 C 1.017 87 H 0.987 86 H 0.987 88 H 0.985 39 6 C 3.987 -- 38 C 1.017 40 C 1.003 90 H 0.976 89 H 0.975 40 6 C 3.907 -- 39 C 1.003 91 H 0.971 92 H 0.970 41 O 0.921 41 8 O 2.245 -- 42 C 1.092 40 C 0.921 43 O 0.126 42 6 C 3.940 -- 43 O 1.558 44 N 1.232 41 O 1.092 43 8 O 1.929 -- 42 C 1.558 44 N 0.159 41 O 0.126 44 7 N 3.416 -- 42 C 1.232 45 C 0.988 93 H 0.928 43 O 0.159 45 6 C 3.932 -- 44 N 0.988 94 H 0.958 46 C 0.934 95 H 0.900 46 6 C 3.980 -- 7 N 0.994 47 C 0.977 51 C 0.968 45 C 0.934 47 6 C 3.994 -- 48 C 1.001 46 C 0.977 96 H 0.974 97 H 0.973 48 6 C 3.996 -- 49 C 1.008 47 C 1.001 98 H 0.978 99 H 0.972 49 6 C 3.996 -- 50 C 1.010 48 C 1.008 101 H 0.977 100 H 0.969 50 6 C 3.996 -- 49 C 1.010 51 C 1.005 103 H 0.978 102 H 0.977 51 6 C 3.988 -- 50 C 1.005 104 H 0.971 46 C 0.968 105 H 0.927 52 6 C 3.990 -- 53 C 1.017 108 H 0.987 107 H 0.986 106 H 0.985 53 6 C 3.991 -- 52 C 1.017 54 C 1.004 109 H 0.977 110 H 0.977 54 6 C 3.920 -- 53 C 1.004 111 H 0.971 112 H 0.971 55 O 0.934 55 8 O 2.192 -- 56 C 1.015 54 C 0.934 57 O 0.116 56 6 C 3.936 -- 57 O 1.578 58 N 1.288 55 O 1.015 57 8 O 1.912 -- 56 C 1.578 58 N 0.174 55 O 0.116 58 7 N 3.382 -- 56 C 1.288 59 C 0.989 113 H 0.741 57 O 0.174 59 6 C 3.961 -- 58 N 0.989 114 H 0.968 60 C 0.958 115 H 0.942 60 6 C 3.981 -- 9 N 1.004 61 C 0.962 59 C 0.958 65 C 0.956 61 6 C 3.992 -- 62 C 1.007 117 H 0.973 116 H 0.964 60 C 0.962 62 6 C 3.996 -- 61 C 1.007 63 C 1.000 119 H 0.980 118 H 0.980 63 6 C 3.997 -- 64 C 1.010 62 C 1.000 121 H 0.980 120 H 0.979 64 6 C 3.995 -- 63 C 1.010 65 C 1.009 122 H 0.976 123 H 0.975 65 6 C 3.991 -- 64 C 1.009 125 H 0.975 124 H 0.967 60 C 0.956 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.998 -- 24 C 0.986 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.998 -- 25 C 0.976 70 1 H 0.997 -- 25 C 0.973 71 1 H 0.997 -- 26 C 0.970 72 1 H 0.995 -- 26 C 0.969 73 1 H 0.964 -- 30 N 0.930 74 1 H 0.996 -- 31 C 0.962 75 1 H 0.994 -- 31 C 0.919 76 1 H 0.998 -- 33 C 0.970 77 1 H 0.998 -- 33 C 0.971 78 1 H 0.997 -- 34 C 0.978 79 1 H 0.999 -- 34 C 0.976 80 1 H 0.999 -- 35 C 0.982 81 1 H 0.998 -- 35 C 0.980 82 1 H 0.998 -- 36 C 0.974 83 1 H 0.999 -- 36 C 0.978 84 1 H 0.992 -- 37 C 0.935 85 1 H 0.999 -- 37 C 0.954 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.996 -- 38 C 0.985 89 1 H 0.996 -- 39 C 0.975 90 1 H 0.997 -- 39 C 0.976 91 1 H 0.998 -- 40 C 0.971 92 1 H 0.997 -- 40 C 0.970 93 1 H 0.959 -- 44 N 0.928 94 1 H 0.997 -- 45 C 0.958 95 1 H 0.977 -- 45 C 0.900 96 1 H 0.999 -- 47 C 0.974 97 1 H 0.998 -- 47 C 0.973 98 1 H 0.997 -- 48 C 0.978 99 1 H 0.998 -- 48 C 0.972 100 1 H 0.999 -- 49 C 0.969 101 1 H 0.998 -- 49 C 0.977 102 1 H 0.997 -- 50 C 0.977 103 1 H 0.999 -- 50 C 0.978 104 1 H 0.999 -- 51 C 0.971 105 1 H 0.996 -- 51 C 0.927 106 1 H 0.996 -- 52 C 0.985 107 1 H 0.997 -- 52 C 0.986 108 1 H 0.997 -- 52 C 0.987 109 1 H 0.998 -- 53 C 0.977 110 1 H 0.998 -- 53 C 0.977 111 1 H 0.998 -- 54 C 0.971 112 1 H 0.998 -- 54 C 0.971 113 1 H 0.876 -- 58 N 0.741 114 1 H 0.996 -- 59 C 0.968 115 1 H 0.996 -- 59 C 0.942 116 1 H 0.999 -- 61 C 0.964 117 1 H 0.999 -- 61 C 0.973 118 1 H 0.999 -- 62 C 0.980 119 1 H 0.998 -- 62 C 0.980 120 1 H 0.998 -- 63 C 0.979 121 1 H 0.999 -- 63 C 0.980 122 1 H 0.998 -- 64 C 0.976 123 1 H 0.997 -- 64 C 0.975 124 1 H 0.998 -- 65 C 0.967 125 1 H 0.999 -- 65 C 0.975 126 7 N 3.170 -- 8 Mo 1.767 127 N 1.098 127 7 N 3.159 -- 126 N 1.098 129 H 0.905 128 H 0.885 8 Mo 0.207 128 1 H 0.947 -- 127 N 0.885 129 1 H 0.947 -- 127 N 0.905 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -2.949 -1.180 -0.563 full: -3.482 -1.687 -0.735 10.010 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 30.558 35.074 28.184 -62.085 -8.294 -58.743 q+dip: 37.862 47.946 33.832 -65.998 -14.042 -71.695 full: 37.066 47.888 34.585 -66.062 -12.784 -71.651 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 861.0228625 center of mass at/Å : -4.1432209 -2.9134257 4.3990005 moments of inertia/u·Å² : 0.1106070E+05 0.1345668E+05 0.1571166E+05 rotational constants/cm⁻¹ : 0.1524102E-02 0.1252733E-02 0.1072938E-02 * 122 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4486081 2 6 C 3 6 C 1.5243914 3 6 C 4 7 N 1.4586421 4 7 N 5 6 C 1.4540526 5 6 C 6 6 C 1.5254359 6 6 C 7 7 N 1.4473528 1 7 N 8 42 Mo 2.0570815 (max) 7 7 N 8 42 Mo 2.0314556 9 7 N 10 6 C 1.4356171 4 7 N 11 6 C 1.4674861 10 6 C 11 6 C 1.5511117 10 6 C 12 1 H 1.1111163 10 6 C 13 1 H 1.0958627 11 6 C 14 1 H 1.0912593 11 6 C 15 1 H 1.0968596 6 6 C 16 1 H 1.0968128 6 6 C 17 1 H 1.1070372 5 6 C 18 1 H 1.0936961 5 6 C 19 1 H 1.1011620 2 6 C 20 1 H 1.1036471 2 6 C 21 1 H 1.1042439 3 6 C 22 1 H 1.0912262 3 6 C 23 1 H 1.1009340 24 6 C 25 6 C 1.5245814 25 6 C 26 6 C 1.5272214 26 6 C 27 8 O 1.4343923 27 8 O 28 6 C 1.3462891 28 6 C 29 8 O 1.2110551 28 6 C 30 7 N 1.3529940 30 7 N 31 6 C 1.4378324 1 7 N 32 6 C 1.4593184 33 6 C 34 6 C 1.5249681 34 6 C 35 6 C 1.5338225 35 6 C 36 6 C 1.5319175 36 6 C 37 6 C 1.5270531 38 6 C 39 6 C 1.5238339 39 6 C 40 6 C 1.5224152 40 6 C 41 8 O 1.4360086 41 8 O 42 6 C 1.3410453 42 6 C 43 8 O 1.2193395 42 6 C 44 7 N 1.3461973 44 7 N 45 6 C 1.4437292 7 7 N 46 6 C 1.4624837 47 6 C 48 6 C 1.5378749 48 6 C 49 6 C 1.5260916 49 6 C 50 6 C 1.5224835 50 6 C 51 6 C 1.5316098 52 6 C 53 6 C 1.5241440 53 6 C 54 6 C 1.5229837 54 6 C 55 8 O 1.4309758 55 8 O 56 6 C 1.3723188 56 6 C 57 8 O 1.2180588 56 6 C 58 7 N 1.3314149 58 7 N 59 6 C 1.4404525 9 7 N 60 6 C 1.4480703 61 6 C 62 6 C 1.5294954 62 6 C 63 6 C 1.5387144 63 6 C 64 6 C 1.5246875 64 6 C 65 6 C 1.5271648 24 6 C 66 1 H 1.0873000 24 6 C 67 1 H 1.0868573 24 6 C 68 1 H 1.0877953 25 6 C 69 1 H 1.0923126 25 6 C 70 1 H 1.0906133 26 6 C 71 1 H 1.0944002 26 6 C 72 1 H 1.0914668 30 7 N 73 1 H 1.0062468 (min) 31 6 C 74 1 H 1.0931908 31 6 C 75 1 H 1.1000998 33 6 C 76 1 H 1.0876188 33 6 C 77 1 H 1.0908625 34 6 C 78 1 H 1.0906115 34 6 C 79 1 H 1.0922465 35 6 C 80 1 H 1.0916958 35 6 C 81 1 H 1.0910420 36 6 C 82 1 H 1.0907584 36 6 C 83 1 H 1.0917953 37 6 C 84 1 H 1.0892155 37 6 C 85 1 H 1.0941652 38 6 C 86 1 H 1.0871205 38 6 C 87 1 H 1.0872081 38 6 C 88 1 H 1.0861631 39 6 C 89 1 H 1.0907707 39 6 C 90 1 H 1.0909439 40 6 C 91 1 H 1.0956227 40 6 C 92 1 H 1.0959688 44 7 N 93 1 H 1.0089158 45 6 C 94 1 H 1.0962149 45 6 C 95 1 H 1.0928476 47 6 C 96 1 H 1.0905069 47 6 C 97 1 H 1.0917523 48 6 C 98 1 H 1.0916905 48 6 C 99 1 H 1.0906310 49 6 C 100 1 H 1.0916860 49 6 C 101 1 H 1.0904652 50 6 C 102 1 H 1.0921428 50 6 C 103 1 H 1.0912594 51 6 C 104 1 H 1.0905293 51 6 C 105 1 H 1.0954704 52 6 C 106 1 H 1.0861062 52 6 C 107 1 H 1.0868767 52 6 C 108 1 H 1.0868276 53 6 C 109 1 H 1.0924494 53 6 C 110 1 H 1.0915742 54 6 C 111 1 H 1.0964807 54 6 C 112 1 H 1.0962085 58 7 N 113 1 H 1.0334907 59 6 C 114 1 H 1.0920393 59 6 C 115 1 H 1.0973404 61 6 C 116 1 H 1.0935474 61 6 C 117 1 H 1.0918066 62 6 C 118 1 H 1.0913927 62 6 C 119 1 H 1.0922891 63 6 C 120 1 H 1.0906136 63 6 C 121 1 H 1.0919567 64 6 C 122 1 H 1.0909436 64 6 C 123 1 H 1.0917414 65 6 C 124 1 H 1.0903246 65 6 C 125 1 H 1.0920477 8 42 Mo 126 7 N 1.7755002 127 7 N 128 1 H 1.0124478 127 7 N 129 1 H 1.0108358 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0928908 1.1111163 1.0861062 6 C 6 C 21 1.5286667 1.5511117 1.5224152 1 H 7 N 5 1.0143874 1.0334907 1.0062468 6 C 7 N 15 1.4289501 1.4674861 1.3314149 6 C 8 O 9 1.3343870 1.4360086 1.2110551 7 N 42 Mo 3 1.9546791 2.0570815 1.7755002 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.72 7.49 13.67 18.42 20.51 21.83 eigval : 22.63 26.84 28.62 36.65 40.68 41.38 eigval : 47.63 50.94 53.99 58.06 61.96 63.86 eigval : 65.87 67.92 74.90 77.60 79.69 81.72 eigval : 86.67 89.18 94.04 101.78 106.36 117.50 eigval : 125.69 132.60 140.47 146.94 153.74 155.89 eigval : 157.98 168.06 176.25 179.30 186.96 192.94 eigval : 199.92 201.64 207.68 212.06 220.06 226.74 eigval : 228.66 232.21 233.66 239.06 244.01 246.29 eigval : 250.05 257.98 272.83 275.54 279.30 284.35 eigval : 287.91 298.85 306.56 309.11 317.89 320.82 eigval : 323.87 333.45 339.49 349.72 351.69 366.70 eigval : 374.85 378.75 388.70 393.14 404.78 414.98 eigval : 423.78 429.85 432.58 439.23 442.91 458.65 eigval : 461.02 465.90 474.09 478.75 483.02 516.00 eigval : 520.09 529.65 532.59 543.32 551.18 559.97 eigval : 564.58 568.82 579.49 588.75 606.28 617.68 eigval : 621.63 643.28 667.73 674.23 678.37 681.20 eigval : 685.58 688.38 749.66 757.44 767.68 774.38 eigval : 787.73 789.89 797.96 800.79 801.99 803.55 eigval : 818.68 827.76 836.77 841.49 850.41 867.33 eigval : 880.38 886.04 891.50 895.84 897.63 898.52 eigval : 901.80 907.45 909.00 912.45 917.75 932.32 eigval : 940.91 942.34 949.01 953.10 957.39 958.85 eigval : 961.94 964.52 966.86 970.86 974.58 977.97 eigval : 984.01 987.03 994.30 995.99 1005.83 1008.80 eigval : 1016.97 1019.57 1022.47 1033.02 1038.99 1053.95 eigval : 1059.83 1067.86 1069.21 1079.19 1086.14 1087.55 eigval : 1092.48 1092.66 1094.01 1100.22 1102.19 1106.16 eigval : 1108.85 1112.75 1114.84 1116.76 1123.12 1125.22 eigval : 1129.31 1131.53 1135.16 1136.85 1139.13 1140.85 eigval : 1142.91 1142.95 1146.38 1149.01 1151.30 1151.89 eigval : 1153.02 1154.63 1156.16 1159.61 1160.53 1161.91 eigval : 1164.69 1165.93 1172.72 1180.76 1183.57 1188.01 eigval : 1192.83 1196.19 1203.75 1215.63 1219.53 1222.71 eigval : 1224.05 1226.56 1227.60 1228.78 1233.72 1234.27 eigval : 1235.05 1241.73 1242.60 1245.20 1250.50 1253.07 eigval : 1253.92 1255.08 1256.50 1257.58 1260.69 1264.54 eigval : 1264.97 1270.73 1289.48 1293.64 1294.23 1303.75 eigval : 1314.16 1315.23 1321.19 1321.68 1323.51 1324.23 eigval : 1325.76 1327.03 1328.16 1332.19 1335.80 1338.20 eigval : 1338.95 1341.36 1342.41 1342.97 1344.39 1344.89 eigval : 1346.31 1348.44 1349.23 1351.07 1351.49 1351.84 eigval : 1353.46 1355.69 1362.99 1391.86 1406.80 1408.04 eigval : 1408.35 1410.28 1413.24 1420.34 1421.75 1426.96 eigval : 1430.33 1438.80 1442.02 1459.73 1468.30 1473.13 eigval : 1473.55 1475.20 1475.83 1478.74 1481.07 1482.09 eigval : 1483.33 1483.92 1485.99 1486.63 1487.01 1487.98 eigval : 1491.08 1491.27 1491.34 1492.70 1495.17 1495.24 eigval : 1497.16 1497.68 1498.55 1504.53 1505.56 1508.88 eigval : 1515.10 1515.86 1520.18 1530.15 1722.07 1737.10 eigval : 1746.98 2680.09 2759.39 2778.57 2824.11 2857.05 eigval : 2861.43 2864.59 2894.13 2904.81 2908.08 2908.63 eigval : 2908.78 2911.95 2915.01 2915.57 2918.75 2931.41 eigval : 2932.27 2936.45 2944.33 2955.43 2960.04 2960.47 eigval : 2961.12 2961.34 2961.41 2962.10 2966.48 2966.66 eigval : 2968.69 2970.59 2972.98 2973.47 2974.41 2975.21 eigval : 2975.47 2978.49 2979.55 2981.62 2981.84 2982.67 eigval : 2984.47 2985.13 2985.54 2986.07 2986.48 2988.21 eigval : 2990.07 2990.85 2992.97 2993.20 2994.78 2996.21 eigval : 2996.69 2997.06 2997.82 2998.91 3000.45 3004.70 eigval : 3022.18 3032.49 3033.84 3039.83 3039.92 3043.39 eigval : 3043.77 3044.64 3046.36 3053.29 3053.37 3337.27 eigval : 3393.42 3433.65 3470.47 reduced masses (amu) 1: 18.63 2: 15.30 3: 11.54 4: 20.25 5: 18.05 6: 15.58 7: 11.29 8: 11.91 9: 10.37 10: 10.51 11: 11.19 12: 11.35 13: 10.60 14: 11.37 15: 12.20 16: 12.26 17: 10.55 18: 11.90 19: 10.64 20: 10.77 21: 10.40 22: 10.94 23: 9.07 24: 13.84 25: 8.54 26: 11.86 27: 12.65 28: 12.23 29: 11.71 30: 12.36 31: 14.94 32: 14.01 33: 14.36 34: 15.60 35: 7.91 36: 14.40 37: 19.21 38: 18.40 39: 18.86 40: 12.83 41: 17.00 42: 11.03 43: 12.23 44: 12.76 45: 11.33 46: 11.68 47: 24.48 48: 15.70 49: 5.49 50: 24.85 51: 15.26 52: 29.01 53: 11.08 54: 2.07 55: 13.91 56: 1.85 57: 17.01 58: 12.84 59: 12.93 60: 18.02 61: 12.10 62: 11.17 63: 11.76 64: 11.16 65: 10.31 66: 12.26 67: 7.55 68: 9.58 69: 11.43 70: 12.91 71: 11.63 72: 11.35 73: 12.52 74: 11.89 75: 9.04 76: 9.49 77: 11.70 78: 9.78 79: 8.32 80: 10.02 81: 10.08 82: 10.31 83: 16.35 84: 10.28 85: 10.16 86: 9.67 87: 11.25 88: 10.53 89: 9.23 90: 7.67 91: 8.01 92: 8.75 93: 11.11 94: 10.44 95: 9.98 96: 3.94 97: 8.86 98: 7.03 99: 4.91 100: 9.93 101: 11.07 102: 11.44 103: 23.95 104: 7.29 105: 12.85 106: 11.65 107: 8.61 108: 8.64 109: 9.91 110: 10.26 111: 12.27 112: 12.88 113: 12.38 114: 12.29 115: 12.20 116: 12.88 117: 7.64 118: 9.20 119: 5.44 120: 7.44 121: 1.90 122: 1.89 123: 3.90 124: 4.30 125: 4.07 126: 4.18 127: 5.83 128: 3.72 129: 5.08 130: 6.50 131: 5.04 132: 6.83 133: 6.50 134: 7.17 135: 7.37 136: 2.54 137: 2.57 138: 6.82 139: 7.96 140: 8.04 141: 8.21 142: 8.80 143: 6.15 144: 8.32 145: 6.14 146: 5.99 147: 5.66 148: 8.22 149: 7.73 150: 8.86 151: 8.04 152: 7.33 153: 8.91 154: 9.57 155: 8.54 156: 7.77 157: 6.83 158: 7.79 159: 7.92 160: 8.55 161: 6.56 162: 9.56 163: 8.84 164: 8.72 165: 11.05 166: 8.35 167: 12.26 168: 7.45 169: 7.48 170: 8.06 171: 9.25 172: 8.81 173: 8.20 174: 7.54 175: 8.71 176: 8.49 177: 6.57 178: 6.95 179: 8.30 180: 7.18 181: 7.56 182: 7.97 183: 7.95 184: 7.61 185: 8.08 186: 8.70 187: 8.57 188: 9.02 189: 8.74 190: 7.19 191: 7.77 192: 5.68 193: 7.54 194: 6.29 195: 6.84 196: 5.53 197: 6.42 198: 5.35 199: 5.79 200: 7.49 201: 6.88 202: 8.39 203: 6.48 204: 7.58 205: 7.21 206: 7.98 207: 6.30 208: 6.87 209: 6.21 210: 4.05 211: 4.85 212: 3.05 213: 3.02 214: 4.35 215: 4.79 216: 4.73 217: 3.60 218: 4.37 219: 4.27 220: 3.52 221: 3.46 222: 3.63 223: 4.57 224: 4.69 225: 4.55 226: 3.89 227: 3.42 228: 2.94 229: 4.62 230: 2.67 231: 1.86 232: 4.46 233: 1.81 234: 5.13 235: 4.91 236: 6.32 237: 3.81 238: 3.98 239: 3.79 240: 3.68 241: 4.17 242: 3.77 243: 4.24 244: 3.44 245: 4.26 246: 4.17 247: 4.42 248: 4.41 249: 6.44 250: 5.40 251: 9.34 252: 4.76 253: 4.16 254: 4.10 255: 4.01 256: 4.07 257: 4.24 258: 4.26 259: 4.57 260: 4.87 261: 3.98 262: 4.80 263: 5.00 264: 4.19 265: 4.90 266: 5.07 267: 3.83 268: 5.77 269: 4.49 270: 3.36 271: 3.64 272: 3.18 273: 6.86 274: 3.72 275: 7.52 276: 2.27 277: 2.33 278: 3.52 279: 2.89 280: 1.94 281: 1.84 282: 1.94 283: 1.87 284: 1.87 285: 1.89 286: 1.88 287: 1.89 288: 1.92 289: 1.85 290: 1.87 291: 1.88 292: 1.88 293: 1.53 294: 1.92 295: 1.52 296: 1.54 297: 1.55 298: 1.88 299: 1.63 300: 1.94 301: 1.92 302: 1.60 303: 1.91 304: 1.86 305: 1.84 306: 1.91 307: 1.90 308: 1.90 309: 1.86 310: 1.82 311: 13.09 312: 13.10 313: 13.19 314: 1.72 315: 1.74 316: 1.96 317: 1.42 318: 1.71 319: 1.73 320: 1.72 321: 1.71 322: 1.73 323: 1.86 324: 1.92 325: 1.72 326: 1.70 327: 1.75 328: 1.97 329: 1.77 330: 1.71 331: 1.51 332: 1.46 333: 1.71 334: 1.94 335: 1.88 336: 1.89 337: 1.79 338: 1.87 339: 1.86 340: 1.76 341: 1.78 342: 1.90 343: 1.93 344: 1.85 345: 1.94 346: 1.71 347: 1.76 348: 1.92 349: 1.84 350: 1.78 351: 1.89 352: 1.57 353: 1.71 354: 1.73 355: 1.54 356: 1.51 357: 1.76 358: 1.86 359: 1.81 360: 1.54 361: 1.61 362: 1.99 363: 1.62 364: 1.62 365: 1.54 366: 1.60 367: 1.61 368: 1.60 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4.45 183:109.76 184:107.16 185:103.16 186:175.23 187: 42.30 188:146.29 189: 75.74 190: 10.77 191: 36.92 192: 44.95 193:234.58 194: 99.32 195: 21.26 196: 11.56 197: 1.54 198: 9.31 199: 51.39 200: 44.90 201: 9.07 202: 2.14 203: 14.36 204: 7.00 205: 20.99 206: 20.13 207: 15.04 208:179.62 209:320.22 210: 18.91 211: 58.05 212: 14.40 213: 7.80 214: 30.42 215: 6.77 216: 25.99 217: 5.08 218: 9.11 219: 4.26 220: 2.43 221: 0.82 222: 22.00 223: 4.63 224: 48.90 225: 20.56 226: 22.59 227: 25.14 228: 3.95 229: 33.81 230: 1.05 231: 2.58 232: 63.51 233: 1.23 234: 65.21 235: 9.04 236: 9.57 237: 7.52 238: 61.93 239: 6.11 240: 17.87 241: 65.28 242: 19.30 243: 7.49 244: 2.15 245: 13.60 246: 1.78 247: 32.96 248: 18.76 249: 65.60 250: 17.70 251: 23.60 252: 3.08 253: 5.27 254: 3.16 255: 16.11 256: 3.22 257: 5.82 258: 29.06 259: 6.35 260: 15.86 261: 6.43 262: 4.93 263: 3.03 264: 0.92 265: 23.21 266: 0.61 267: 3.61 268:167.49 269:144.61 270: 63.70 271: 80.43 272: 0.33 273:348.78 274:127.88 275:552.37 276: 41.36 277: 51.53 278: 20.96 279: 13.32 280: 0.88 281: 6.63 282: 1.04 283: 0.04 284: 2.61 285: 0.64 286: 0.04 287: 0.31 288: 0.05 289: 0.33 290: 0.15 291: 3.00 292: 0.51 293: 4.94 294: 2.54 295: 5.13 296: 5.62 297: 3.05 298: 0.64 299: 2.67 300: 0.25 301: 2.34 302: 1.54 303: 1.21 304: 0.36 305: 0.37 306: 3.12 307: 3.21 308: 0.58 309: 0.99 310: 6.21 311:742.29 312:****** 313:607.74 314:118.46 315:147.19 316: 63.96 317:194.85 318: 54.62 319: 22.41 320:241.42 321: 33.90 322: 80.27 323:****** 324:205.65 325: 57.16 326:125.28 327:387.38 328: 19.15 329: 33.47 330:137.02 331: 13.10 332: 38.14 333: 28.78 334: 28.00 335: 15.87 336: 8.00 337: 35.90 338: 12.59 339: 24.59 340: 8.14 341: 20.79 342: 15.37 343: 29.60 344: 22.93 345: 60.65 346: 39.13 347: 1.15 348: 17.14 349: 44.76 350: 24.97 351: 84.90 352: 84.79 353: 25.88 354: 25.07 355: 6.97 356: 30.23 357: 56.88 358: 48.26 359:147.83 360: 41.76 361: 54.39 362: 30.67 363: 74.84 364:175.87 365:131.60 366:156.69 367: 87.94 368: 26.77 369: 96.90 370: 85.45 371: 29.05 372: 51.45 373: 18.22 374: 65.64 375: 62.06 376: 37.94 377: 51.87 378: 45.14 379: 36.73 380: 29.44 381: 32.07 382: 29.94 383: 19.99 384:447.17 385:269.40 386: 27.33 387: 16.01 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 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290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 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 381 : : # 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 3.72 -2.97483 ( 0.00%) -1.82643 (100.00%) -1.82646 2 7.49 -2.55932 ( 0.05%) -1.61871 ( 99.95%) -1.61918 3 13.67 -2.20315 ( 0.56%) -1.44061 ( 99.44%) -1.44485 4 18.42 -2.02677 ( 1.81%) -1.35239 ( 98.19%) -1.36458 5 20.51 -1.96302 ( 2.75%) -1.32049 ( 97.25%) -1.33818 6 21.83 -1.92627 ( 3.50%) -1.30210 ( 96.50%) -1.32397 7 22.63 -1.90478 ( 4.03%) -1.29134 ( 95.97%) -1.31606 8 26.84 -1.80388 ( 7.67%) -1.24084 ( 92.33%) -1.28400 9 28.62 -1.76594 ( 9.69%) -1.22184 ( 90.31%) -1.27457 10 36.65 -1.61964 ( 22.40%) -1.14854 ( 77.60%) -1.25409 11 40.68 -1.55801 ( 30.47%) -1.11764 ( 69.53%) -1.25183 12 41.38 -1.54803 ( 31.92%) -1.11263 ( 68.08%) -1.25162 13 47.63 -1.46496 ( 45.16%) -1.07094 ( 54.84%) -1.24886 14 50.94 -1.42527 ( 51.87%) -1.05100 ( 48.13%) -1.24514 15 53.99 -1.39103 ( 57.62%) -1.03379 ( 42.38%) -1.23964 16 58.06 -1.34829 ( 64.51%) -1.01229 ( 35.49%) -1.22904 17 61.96 -1.31004 ( 70.22%) -0.99303 ( 29.78%) -1.21562 18 63.86 -1.29224 ( 72.69%) -0.98406 ( 27.31%) -1.20806 19 65.87 -1.27404 ( 75.07%) -0.97489 ( 24.93%) -1.19947 20 67.92 -1.25599 ( 77.30%) -0.96578 ( 22.70%) -1.19012 21 74.90 -1.19861 ( 83.43%) -0.93681 ( 16.57%) -1.15524 22 77.60 -1.17792 ( 85.30%) -0.92635 ( 14.70%) -1.14093 23 79.69 -1.16232 ( 86.58%) -0.91845 ( 13.42%) -1.12960 24 81.72 -1.14763 ( 87.71%) -0.91102 ( 12.29%) -1.11855 25 86.67 -1.11324 ( 90.03%) -0.89358 ( 9.97%) -1.09134 26 89.18 -1.09659 ( 91.01%) -0.88513 ( 8.99%) -1.07758 27 94.04 -1.06563 ( 92.60%) -0.86940 ( 7.40%) -1.05111 28 101.78 -1.01964 ( 94.50%) -0.84597 ( 5.50%) -1.01008 29 106.36 -0.99411 ( 95.34%) -0.83294 ( 4.66%) -0.98660 30 117.50 -0.93652 ( 96.83%) -0.80343 ( 3.17%) -0.93229 31 125.69 -0.89773 ( 97.56%) -0.78348 ( 2.44%) -0.89493 32 132.60 -0.86701 ( 98.02%) -0.76762 ( 1.98%) -0.86504 33 140.47 -0.83405 ( 98.42%) -0.75053 ( 1.58%) -0.83273 34 146.94 -0.80843 ( 98.68%) -0.73720 ( 1.32%) -0.80749 35 153.74 -0.78278 ( 98.89%) -0.72380 ( 1.11%) -0.78213 36 155.89 -0.77492 ( 98.95%) -0.71969 ( 1.05%) -0.77434 37 157.98 -0.76739 ( 99.01%) -0.71574 ( 0.99%) -0.76688 38 168.06 -0.73256 ( 99.22%) -0.69741 ( 0.78%) -0.73229 39 176.25 -0.70595 ( 99.36%) -0.68332 ( 0.64%) -0.70581 40 179.30 -0.69637 ( 99.40%) -0.67823 ( 0.60%) -0.69626 41 186.96 -0.67314 ( 99.49%) -0.66584 ( 0.51%) -0.67311 42 192.94 -0.65576 ( 99.55%) -0.65652 ( 0.45%) -0.65576 43 199.92 -0.63620 ( 99.61%) -0.64599 ( 0.39%) -0.63624 44 201.64 -0.63152 ( 99.62%) -0.64346 ( 0.38%) -0.63156 45 207.68 -0.61538 ( 99.67%) -0.63471 ( 0.33%) -0.61544 46 212.06 -0.60402 ( 99.69%) -0.62853 ( 0.31%) -0.60410 47 220.06 -0.58396 ( 99.73%) -0.61756 ( 0.27%) -0.58405 48 226.74 -0.56786 ( 99.76%) -0.60870 ( 0.24%) -0.56796 49 228.66 -0.56333 ( 99.77%) -0.60620 ( 0.23%) -0.56343 50 232.21 -0.55509 ( 99.79%) -0.60163 ( 0.21%) -0.55519 51 233.66 -0.55177 ( 99.79%) -0.59979 ( 0.21%) -0.55187 52 239.06 -0.53962 ( 99.81%) -0.59303 ( 0.19%) -0.53972 53 244.01 -0.52875 ( 99.82%) -0.58695 ( 0.18%) -0.52885 54 246.29 -0.52384 ( 99.83%) -0.58420 ( 0.17%) -0.52395 55 250.05 -0.51587 ( 99.84%) -0.57971 ( 0.16%) -0.51597 56 257.98 -0.49952 ( 99.86%) -0.57046 ( 0.14%) -0.49962 57 272.83 -0.47054 ( 99.89%) -0.55388 ( 0.11%) -0.47063 58 275.54 -0.46547 ( 99.89%) -0.55095 ( 0.11%) -0.46557 59 279.30 -0.45855 ( 99.90%) -0.54694 ( 0.10%) -0.45864 60 284.35 -0.44942 ( 99.90%) -0.54163 ( 0.10%) -0.44951 61 287.91 -0.44311 ( 99.91%) -0.53794 ( 0.09%) -0.44320 62 298.85 -0.42437 ( 99.92%) -0.52689 ( 0.08%) -0.42445 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.294E+32 36951.140 213.239 239.368 ROT 0.117E+09 888.752 2.981 39.896 INT 0.343E+40 37839.892 216.220 279.265 TR 0.244E+29 1481.254 4.968 46.115 TOT 39321.1463 221.1884 325.3793 1361.3869 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.626622E-01 0.117763E+01 0.154598E+00 0.102303E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -173.357190967124 Eh :: ::.................................................:: :: total energy -174.380223150201 Eh :: :: zero point energy 1.114968142239 Eh :: :: G(RRHO) w/o ZPVE -0.091935959162 Eh :: :: G(RRHO) contrib. 1.023032183077 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -174.380223150201 Eh | | TOTAL ENTHALPY -173.202592772782 Eh | | TOTAL FREE ENERGY -173.357190967124 Eh | | GRADIENT NORM 0.000629249367 Eh/α | | HOMO-LUMO GAP 1.040782642268 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:35.906 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 22.848 sec * cpu-time: 0 d, 0 h, 9 min, 21.626 sec * ratio c/w: 6.779 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.196 sec * cpu-time: 0 d, 0 h, 0 min, 1.437 sec * ratio c/w: 7.321 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 20.828 sec * cpu-time: 0 d, 0 h, 2 min, 46.553 sec * ratio c/w: 7.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 1.590 sec * cpu-time: 0 d, 0 h, 6 min, 32.088 sec * ratio c/w: 6.366 speedup