----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.124 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211121112111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 134 5 fragment masses (1/2) : 816.13 31.04 CMA distance (Bohr) : 3.469 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 ................................................... : SETUP : :.................................................: : # basis functions 310 : : # atomic orbitals 309 : : # shells 195 : : # electrons 315 : : 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 -168.4896809 -0.168490E+03 0.437E+00 2.28 0.0 T 2 -167.3986624 0.109102E+01 0.451E+00 3.53 1.0 T 3 -169.7294308 -0.233077E+01 0.263E+00 2.15 1.0 T 4 -169.8260702 -0.966394E-01 0.167E+00 2.29 1.0 T 5 -169.8618984 -0.358282E-01 0.110E+00 2.07 1.0 T 6 -169.8675643 -0.566589E-02 0.115E+00 2.12 1.0 T 7 -169.8933314 -0.257671E-01 0.388E-01 2.13 1.0 T 8 -169.8945900 -0.125856E-02 0.391E-01 2.13 1.0 T 9 -169.8954287 -0.838782E-03 0.118E-01 2.11 1.0 T 10 -169.8958542 -0.425495E-03 0.558E-02 2.12 1.0 T 11 -169.8958577 -0.345692E-05 0.403E-02 2.12 1.0 T 12 -169.8958610 -0.330533E-05 0.181E-02 2.12 1.0 T 13 -169.8958778 -0.168201E-04 0.981E-03 2.12 1.0 T 14 -169.8958807 -0.283350E-05 0.400E-03 2.12 2.1 T 15 -169.8958808 -0.105688E-06 0.994E-04 2.12 8.5 T 16 -169.8958808 -0.169319E-07 0.108E-03 2.12 7.8 T 17 -169.8958808 -0.826839E-08 0.430E-04 2.12 19.7 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6669650 -18.1490 ... ... ... ... 152 2.0000 -0.3428365 -9.3291 153 2.0000 -0.3399166 -9.2496 154 2.0000 -0.3378447 -9.1932 155 2.0000 -0.3331604 -9.0658 156 2.0000 -0.3217940 -8.7565 157 1.8323 -0.2852335 -7.7616 158 1.1677 -0.2821896 -7.6788 (HOMO) 159 -0.2043689 -5.5612 (LUMO) 160 -0.1991936 -5.4203 161 -0.1750215 -4.7626 162 -0.1569383 -4.2705 163 -0.0690931 -1.8801 ... ... ... 309 1.9051219 51.8410 ------------------------------------------------------------- HL-Gap 0.0778207 Eh 2.1176 eV Fermi-level -0.2634954 Eh -7.1701 eV SCC (total) 0 d, 0 h, 0 min, 0.439 sec SCC setup ... 0 min, 0.005 sec ( 1.186%) Dispersion ... 0 min, 0.006 sec ( 1.288%) classical contributions ... 0 min, 0.000 sec ( 0.093%) integral evaluation ... 0 min, 0.018 sec ( 4.092%) iterations ... 0 min, 0.305 sec ( 69.396%) molecular gradient ... 0 min, 0.103 sec ( 23.489%) printout ... 0 min, 0.002 sec ( 0.442%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.844266134165 Eh :: :: total w/o Gsasa/hb -167.800191313286 Eh :: :: gradient norm 0.097714890121 Eh/a0 :: :: HOMO-LUMO gap 2.117608793615 eV :: ::.................................................:: :: SCC energy -169.895880789913 Eh :: :: -> isotropic ES 0.100181327315 Eh :: :: -> anisotropic ES 0.045362403066 Eh :: :: -> anisotropic XC 0.112295761628 Eh :: :: -> dispersion -0.188907316528 Eh :: :: -> Gsolv -0.052207186057 Eh :: :: -> Gelec -0.008132365178 Eh :: :: -> Gsasa -0.048598700751 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.038875301209 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 417 : : ANC micro-cycles 20 : : degrees of freedom 411 : :.................................................: : 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 1.0094637673266665E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010098 0.010130 0.010159 0.010206 0.010270 0.010287 0.010455 0.010545 0.010630 0.010758 0.010795 Highest eigenvalues 1.447846 1.465490 1.474429 1.493555 1.493624 2.277632 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -169.8958808 -0.169896E+03 0.273E-04 2.12 0.0 T 2 -169.8958808 0.724569E-08 0.831E-04 2.12 10.2 T 3 -169.8958808 -0.869454E-08 0.138E-04 2.12 61.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.102 sec * total energy : -167.8442661 Eh change -0.6132893E-08 Eh gradient norm : 0.0977222 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4050083 α lambda -0.2365397E-01 maximum displ.: 0.1212059 α in ANC's #87, #74, #67, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -169.9949914 -0.169995E+03 0.310E-01 2.32 0.0 T 2 -169.9892993 0.569205E-02 0.698E-01 2.36 1.0 T 3 -169.9971435 -0.784413E-02 0.179E-01 2.33 1.0 T 4 -169.9973827 -0.239257E-03 0.955E-02 2.33 1.0 T 5 -169.9974443 -0.615419E-04 0.832E-02 2.33 1.0 T 6 -169.9974717 -0.274504E-04 0.370E-02 2.34 1.0 T 7 -169.9974860 -0.142468E-04 0.211E-02 2.34 1.0 T 8 -169.9974894 -0.343213E-05 0.442E-03 2.33 1.9 T 9 -169.9974895 -0.141576E-06 0.290E-03 2.33 2.9 T 10 -169.9974896 -0.662569E-07 0.223E-03 2.33 3.8 T 11 -169.9974897 -0.989988E-07 0.110E-03 2.33 7.7 T 12 -169.9974897 -0.200564E-07 0.363E-04 2.33 23.4 T 13 -169.9974897 0.787736E-09 0.227E-04 2.33 37.4 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.102 sec * total energy : -167.8609715 Eh change -0.1670541E-01 Eh gradient norm : 0.0430771 Eh/α predicted -0.1376989E-01 ( -17.57%) displ. norm : 0.3910755 α lambda -0.8247204E-02 maximum displ.: 0.1339872 α in ANC's #87, #74, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -170.0536346 -0.170054E+03 0.304E-01 2.39 0.0 T 2 -170.0483508 0.528384E-02 0.703E-01 2.36 1.0 T 3 -170.0555668 -0.721599E-02 0.205E-01 2.37 1.0 T 4 -170.0559272 -0.360477E-03 0.757E-02 2.37 1.0 T 5 -170.0558802 0.470353E-04 0.888E-02 2.38 1.0 T 6 -170.0559489 -0.687214E-04 0.289E-02 2.38 1.0 T 7 -170.0559598 -0.108959E-04 0.162E-02 2.38 1.0 T 8 -170.0559619 -0.202862E-05 0.435E-03 2.37 1.9 T 9 -170.0559620 -0.159373E-06 0.204E-03 2.38 4.2 T 10 -170.0559621 -0.118187E-06 0.102E-03 2.38 8.3 T 11 -170.0559622 -0.181841E-07 0.423E-04 2.38 20.0 T 12 -170.0559622 0.174595E-09 0.406E-04 2.38 20.9 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.103 sec * total energy : -167.8640303 Eh change -0.3058768E-02 Eh gradient norm : 0.0275835 Eh/α predicted -0.4754267E-02 ( 55.43%) displ. norm : 0.4423963 α lambda -0.5528008E-02 maximum displ.: 0.1748124 α in ANC's #44, #36, #41, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -170.0626418 -0.170063E+03 0.468E-01 2.35 0.0 T 2 -170.0485909 0.140509E-01 0.151E+00 2.24 1.0 T 3 -170.0645248 -0.159339E-01 0.152E-01 2.31 1.0 T 4 -170.0644404 0.843919E-04 0.142E-01 2.31 1.0 T 5 -170.0648393 -0.398947E-03 0.136E-01 2.31 1.0 T 6 -170.0648997 -0.603484E-04 0.551E-02 2.32 1.0 T 7 -170.0649190 -0.193495E-04 0.167E-02 2.31 1.0 T 8 -170.0649212 -0.216665E-05 0.549E-03 2.31 1.5 T 9 -170.0649214 -0.193528E-06 0.475E-03 2.31 1.8 T 10 -170.0649216 -0.196717E-06 0.182E-03 2.31 4.7 T 11 -170.0649216 -0.249973E-07 0.109E-03 2.31 7.8 T 12 -170.0649216 -0.854840E-08 0.346E-04 2.31 24.5 T 13 -170.0649216 -0.166813E-08 0.224E-04 2.31 37.9 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.102 sec * total energy : -167.8600746 Eh change 0.3955758E-02 Eh gradient norm : 0.0646875 Eh/α predicted -0.3304962E-02 (-183.55%) displ. norm : 0.2765304 α lambda -0.1111326E-01 maximum displ.: 0.1131210 α in ANC's #36, #44, #41, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -170.0495165 -0.170050E+03 0.417E-01 2.37 0.0 T 2 -170.0328902 0.166263E-01 0.131E+00 2.45 1.0 T 3 -170.0524720 -0.195818E-01 0.150E-01 2.42 1.0 T 4 -170.0533259 -0.853934E-03 0.807E-02 2.41 1.0 T 5 -170.0534641 -0.138209E-03 0.971E-02 2.40 1.0 T 6 -170.0535043 -0.402143E-04 0.359E-02 2.40 1.0 T 7 -170.0535287 -0.243420E-04 0.172E-02 2.41 1.0 T 8 -170.0535312 -0.252112E-05 0.427E-03 2.41 2.0 T 9 -170.0535315 -0.339541E-06 0.224E-03 2.41 3.8 T 10 -170.0535313 0.243765E-06 0.280E-03 2.41 3.0 T 11 -170.0535316 -0.274773E-06 0.732E-04 2.41 11.6 T 12 -170.0535316 -0.418299E-08 0.281E-04 2.41 30.1 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.102 sec * total energy : -167.8655501 Eh change -0.5475559E-02 Eh gradient norm : 0.0167547 Eh/α predicted -0.5981543E-02 ( 9.24%) displ. norm : 0.1468176 α lambda -0.5938758E-03 maximum displ.: 0.0559183 α in ANC's #9, #15, #36, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -170.0537525 -0.170054E+03 0.621E-02 2.38 0.0 T 2 -170.0534051 0.347430E-03 0.125E-01 2.37 1.0 T 3 -170.0539387 -0.533624E-03 0.452E-02 2.37 1.0 T 4 -170.0539554 -0.166855E-04 0.232E-02 2.37 1.0 T 5 -170.0539540 0.139671E-05 0.170E-02 2.37 1.0 T 6 -170.0539574 -0.341126E-05 0.110E-02 2.37 1.0 T 7 -170.0539599 -0.244068E-05 0.444E-03 2.37 1.9 T 8 -170.0539600 -0.136360E-06 0.109E-03 2.37 7.8 T 9 -170.0539600 -0.181212E-07 0.559E-04 2.37 15.2 T 10 -170.0539600 0.408519E-08 0.423E-04 2.37 20.0 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.102 sec * total energy : -167.8659217 Eh change -0.3716036E-03 Eh gradient norm : 0.0038744 Eh/α predicted -0.3033398E-03 ( -18.37%) displ. norm : 0.2329617 α lambda -0.3814798E-03 maximum displ.: 0.1041163 α in ANC's #9, #8, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -170.0523484 -0.170052E+03 0.372E-02 2.36 0.0 T 2 -170.0522969 0.515556E-04 0.771E-02 2.35 1.0 T 3 -170.0523837 -0.868466E-04 0.220E-02 2.35 1.0 T 4 -170.0523791 0.465095E-05 0.200E-02 2.36 1.0 T 5 -170.0523886 -0.950958E-05 0.620E-03 2.36 1.4 T 6 -170.0523892 -0.657591E-06 0.605E-03 2.36 1.4 T 7 -170.0523895 -0.253887E-06 0.967E-04 2.36 8.8 T 8 -170.0523895 0.317814E-08 0.166E-03 2.36 5.1 T 9 -170.0523895 -0.228926E-07 0.575E-04 2.36 14.8 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.102 sec * total energy : -167.8662233 Eh change -0.3015995E-03 Eh gradient norm : 0.0075548 Eh/α predicted -0.2010940E-03 ( -33.32%) displ. norm : 0.4096104 α lambda -0.5035379E-03 maximum displ.: 0.1815867 α in ANC's #9, #8, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -170.0510134 -0.170051E+03 0.665E-02 2.33 0.0 T 2 -170.0509122 0.101187E-03 0.153E-01 2.33 1.0 T 3 -170.0510439 -0.131757E-03 0.248E-02 2.33 1.0 T 4 -170.0510416 0.230926E-05 0.292E-02 2.33 1.0 T 5 -170.0510460 -0.439142E-05 0.159E-02 2.33 1.0 T 6 -170.0510477 -0.162977E-05 0.918E-03 2.33 1.0 T 7 -170.0510482 -0.584770E-06 0.153E-03 2.33 5.5 T 8 -170.0510482 0.117399E-07 0.143E-03 2.33 5.9 T 9 -170.0510483 -0.221521E-07 0.834E-04 2.33 10.2 T 10 -170.0510483 -0.316023E-07 0.380E-04 2.33 22.3 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.102 sec * total energy : -167.8665959 Eh change -0.3725626E-03 Eh gradient norm : 0.0067146 Eh/α predicted -0.2940122E-03 ( -21.08%) displ. norm : 0.4049666 α lambda -0.3635017E-03 maximum displ.: 0.1826571 α in ANC's #9, #8, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -170.0512507 -0.170051E+03 0.701E-02 2.31 0.0 T 2 -170.0510832 0.167481E-03 0.174E-01 2.31 1.0 T 3 -170.0512884 -0.205194E-03 0.210E-02 2.31 1.0 T 4 -170.0512831 0.531746E-05 0.271E-02 2.31 1.0 T 5 -170.0512902 -0.712098E-05 0.150E-02 2.31 1.0 T 6 -170.0512917 -0.149314E-05 0.688E-03 2.31 1.2 T 7 -170.0512922 -0.523123E-06 0.205E-03 2.31 4.1 T 8 -170.0512922 0.207741E-07 0.175E-03 2.31 4.8 T 9 -170.0512922 -0.677980E-07 0.732E-04 2.31 11.6 T 10 -170.0512923 -0.129484E-07 0.360E-04 2.31 23.5 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.102 sec * total energy : -167.8668855 Eh change -0.2896276E-03 Eh gradient norm : 0.0046166 Eh/α predicted -0.2115594E-03 ( -26.95%) displ. norm : 0.4876419 α lambda -0.4144129E-03 maximum displ.: 0.2148972 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -170.0527501 -0.170053E+03 0.841E-02 2.29 0.0 T 2 -170.0525096 0.240534E-03 0.208E-01 2.29 1.0 T 3 -170.0528039 -0.294349E-03 0.234E-02 2.29 1.0 T 4 -170.0527958 0.819064E-05 0.327E-02 2.29 1.0 T 5 -170.0528058 -0.100205E-04 0.157E-02 2.29 1.0 T 6 -170.0528082 -0.241294E-05 0.664E-03 2.29 1.3 T 7 -170.0528086 -0.448592E-06 0.238E-03 2.29 3.6 T 8 -170.0528086 0.283643E-07 0.190E-03 2.29 4.5 T 9 -170.0528087 -0.770879E-07 0.824E-04 2.29 10.3 T 10 -170.0528087 -0.178788E-07 0.377E-04 2.29 22.5 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.102 sec * total energy : -167.8672250 Eh change -0.3394528E-03 Eh gradient norm : 0.0042658 Eh/α predicted -0.2564805E-03 ( -24.44%) displ. norm : 0.5516104 α lambda -0.4706976E-03 maximum displ.: 0.2358426 α in ANC's #9, #8, #20, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -170.0545432 -0.170055E+03 0.840E-02 2.26 0.0 T 2 -170.0543437 0.199470E-03 0.198E-01 2.27 1.0 T 3 -170.0545889 -0.245216E-03 0.256E-02 2.26 1.0 T 4 -170.0545806 0.836518E-05 0.422E-02 2.26 1.0 T 5 -170.0545894 -0.883071E-05 0.142E-02 2.26 1.0 T 6 -170.0545923 -0.289896E-05 0.527E-03 2.26 1.6 T 7 -170.0545926 -0.329381E-06 0.209E-03 2.26 4.1 T 8 -170.0545926 0.339147E-07 0.171E-03 2.26 5.0 T 9 -170.0545927 -0.601881E-07 0.798E-04 2.26 10.6 T 10 -170.0545927 -0.198665E-07 0.314E-04 2.26 27.0 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.102 sec * total energy : -167.8676068 Eh change -0.3818491E-03 Eh gradient norm : 0.0056373 Eh/α predicted -0.3069589E-03 ( -19.61%) displ. norm : 0.5596541 α lambda -0.4313817E-03 maximum displ.: 0.2279777 α in ANC's #9, #8, #20, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -170.0558295 -0.170056E+03 0.653E-02 2.24 0.0 T 2 -170.0557564 0.731620E-04 0.134E-01 2.24 1.0 T 3 -170.0558518 -0.953801E-04 0.221E-02 2.24 1.0 T 4 -170.0558442 0.760767E-05 0.365E-02 2.24 1.0 T 5 -170.0558524 -0.827281E-05 0.791E-03 2.24 1.1 T 6 -170.0558538 -0.140005E-05 0.537E-03 2.24 1.6 T 7 -170.0558540 -0.172750E-06 0.162E-03 2.24 5.2 T 8 -170.0558540 0.536772E-09 0.106E-03 2.24 8.0 T 9 -170.0558540 -0.227014E-07 0.478E-04 2.24 17.7 T 10 -170.0558540 -0.617399E-08 0.207E-04 2.24 41.0 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.102 sec * total energy : -167.8679504 Eh change -0.3436257E-03 Eh gradient norm : 0.0053480 Eh/α predicted -0.2832483E-03 ( -17.57%) displ. norm : 0.5463880 α lambda -0.3456120E-03 maximum displ.: 0.2202702 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -170.0553655 -0.170055E+03 0.523E-02 2.22 0.0 T 2 -170.0553286 0.368907E-04 0.100E-01 2.22 1.0 T 3 -170.0553783 -0.496297E-04 0.235E-02 2.22 1.0 T 4 -170.0553739 0.431944E-05 0.364E-02 2.22 1.0 T 5 -170.0553791 -0.516137E-05 0.660E-03 2.22 1.3 T 6 -170.0553802 -0.113753E-05 0.433E-03 2.22 2.0 T 7 -170.0553805 -0.278886E-06 0.135E-03 2.22 6.3 T 8 -170.0553805 0.212859E-07 0.118E-03 2.22 7.2 T 9 -170.0553806 -0.510927E-07 0.505E-04 2.22 16.8 T 10 -170.0553806 -0.344784E-08 0.159E-04 2.22 53.5 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.102 sec * total energy : -167.8682266 Eh change -0.2761159E-03 Eh gradient norm : 0.0034236 Eh/α predicted -0.2243965E-03 ( -18.73%) displ. norm : 0.5102242 α lambda -0.2891421E-03 maximum displ.: 0.1993216 α in ANC's #8, #9, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -170.0557007 -0.170056E+03 0.390E-02 2.21 0.0 T 2 -170.0556888 0.118802E-04 0.612E-02 2.21 1.0 T 3 -170.0557065 -0.177095E-04 0.188E-02 2.21 1.0 T 4 -170.0557017 0.481272E-05 0.306E-02 2.21 1.0 T 5 -170.0557071 -0.539168E-05 0.468E-03 2.21 1.8 T 6 -170.0557075 -0.435565E-06 0.326E-03 2.21 2.6 T 7 -170.0557077 -0.216563E-06 0.108E-03 2.21 7.9 T 8 -170.0557077 0.819011E-08 0.978E-04 2.21 8.7 T 9 -170.0557078 -0.310279E-07 0.341E-04 2.21 24.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.102 sec * total energy : -167.8684583 Eh change -0.2317596E-03 Eh gradient norm : 0.0032406 Eh/α predicted -0.1822122E-03 ( -21.38%) displ. norm : 0.4996032 α lambda -0.2620801E-03 maximum displ.: 0.1989871 α in ANC's #3, #8, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -170.0550023 -0.170055E+03 0.383E-02 2.20 0.0 T 2 -170.0549775 0.247431E-04 0.809E-02 2.20 1.0 T 3 -170.0550068 -0.292815E-04 0.181E-02 2.20 1.0 T 4 -170.0550052 0.161701E-05 0.241E-02 2.20 1.0 T 5 -170.0550074 -0.226328E-05 0.438E-03 2.20 1.9 T 6 -170.0550076 -0.179239E-06 0.203E-03 2.20 4.2 T 7 -170.0550076 -0.143741E-07 0.101E-03 2.20 8.4 T 8 -170.0550077 -0.144270E-07 0.236E-04 2.20 35.9 T 9 -170.0550077 -0.164241E-08 0.214E-04 2.20 39.7 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.102 sec * total energy : -167.8686721 Eh change -0.2138137E-03 Eh gradient norm : 0.0038682 Eh/α predicted -0.1637489E-03 ( -23.42%) displ. norm : 0.4977290 α lambda -0.2625932E-03 maximum displ.: 0.2134626 α in ANC's #3, #8, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -170.0560194 -0.170056E+03 0.304E-02 2.19 0.0 T 2 -170.0560094 0.998753E-05 0.501E-02 2.20 1.0 T 3 -170.0560223 -0.128543E-04 0.177E-02 2.19 1.0 T 4 -170.0560195 0.272521E-05 0.236E-02 2.19 1.0 T 5 -170.0560229 -0.336523E-05 0.391E-03 2.19 2.2 T 6 -170.0560232 -0.277572E-06 0.168E-03 2.19 5.1 T 7 -170.0560232 -0.218428E-07 0.804E-04 2.19 10.6 T 8 -170.0560232 -0.102509E-07 0.532E-04 2.19 15.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -167.8688841 Eh change -0.2119423E-03 Eh gradient norm : 0.0038068 Eh/α predicted -0.1638259E-03 ( -22.70%) displ. norm : 0.5192142 α lambda -0.2442933E-03 maximum displ.: 0.2278821 α in ANC's #3, #8, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -170.0545378 -0.170055E+03 0.396E-02 2.19 0.0 T 2 -170.0544958 0.419749E-04 0.914E-02 2.19 1.0 T 3 -170.0545474 -0.515220E-04 0.160E-02 2.19 1.0 T 4 -170.0545323 0.150411E-04 0.244E-02 2.19 1.0 T 5 -170.0545473 -0.150095E-04 0.643E-03 2.19 1.3 T 6 -170.0545486 -0.128950E-05 0.203E-03 2.19 4.2 T 7 -170.0545488 -0.142598E-06 0.129E-03 2.19 6.6 T 8 -170.0545488 -0.310390E-07 0.994E-04 2.19 8.5 T 9 -170.0545488 -0.961327E-08 0.188E-04 2.19 45.1 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.103 sec * total energy : -167.8690789 Eh change -0.1947922E-03 Eh gradient norm : 0.0033818 Eh/α predicted -0.1550757E-03 ( -20.39%) displ. norm : 0.4769689 α lambda -0.2224511E-03 maximum displ.: 0.2196526 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -170.0572063 -0.170057E+03 0.258E-02 2.19 0.0 T 2 -170.0571985 0.782370E-05 0.287E-02 2.19 1.0 T 3 -170.0572097 -0.112254E-04 0.216E-02 2.19 1.0 T 4 -170.0571978 0.119578E-04 0.142E-02 2.19 1.0 T 5 -170.0572118 -0.139690E-04 0.557E-03 2.19 1.5 T 6 -170.0572123 -0.570117E-06 0.227E-03 2.19 3.7 T 7 -170.0572124 -0.781184E-07 0.780E-04 2.19 10.9 T 8 -170.0572124 -0.393368E-08 0.853E-04 2.19 9.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -167.8692457 Eh change -0.1668514E-03 Eh gradient norm : 0.0032362 Eh/α predicted -0.1365295E-03 ( -18.17%) displ. norm : 0.4969796 α lambda -0.1899459E-03 maximum displ.: 0.2246192 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -170.0545636 -0.170055E+03 0.332E-02 2.18 0.0 T 2 -170.0545382 0.254377E-04 0.620E-02 2.18 1.0 T 3 -170.0545716 -0.333735E-04 0.167E-02 2.18 1.0 T 4 -170.0545658 0.578213E-05 0.242E-02 2.18 1.0 T 5 -170.0545716 -0.577797E-05 0.723E-03 2.18 1.2 T 6 -170.0545724 -0.830691E-06 0.236E-03 2.18 3.6 T 7 -170.0545725 -0.595890E-07 0.142E-03 2.18 6.0 T 8 -170.0545725 -0.531412E-08 0.802E-04 2.18 10.6 T 9 -170.0545725 -0.312306E-07 0.227E-04 2.18 37.4 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.103 sec * total energy : -167.8693801 Eh change -0.1344164E-03 Eh gradient norm : 0.0033255 Eh/α predicted -0.1184362E-03 ( -11.89%) displ. norm : 0.3809099 α lambda -0.1522156E-03 maximum displ.: 0.1779988 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -170.0563897 -0.170056E+03 0.223E-02 2.17 0.0 T 2 -170.0563845 0.523071E-05 0.255E-02 2.18 1.0 T 3 -170.0563917 -0.722943E-05 0.149E-02 2.17 1.0 T 4 -170.0563902 0.148536E-05 0.115E-02 2.17 1.0 T 5 -170.0563929 -0.267841E-05 0.315E-03 2.17 2.7 T 6 -170.0563930 -0.906715E-07 0.191E-03 2.18 4.4 T 7 -170.0563930 -0.241594E-07 0.850E-04 2.18 10.0 T 8 -170.0563930 0.583253E-08 0.560E-04 2.18 15.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -167.8694962 Eh change -0.1160699E-03 Eh gradient norm : 0.0029508 Eh/α predicted -0.8715162E-04 ( -24.91%) displ. norm : 0.3984794 α lambda -0.1431007E-03 maximum displ.: 0.1841282 α in ANC's #3, #5, #4, ... * RMSD in coord.: 0.5527314 α energy gain -0.2523007E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0015811968055795E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010060 0.010099 0.010147 0.010180 0.010211 0.010257 0.010415 0.010586 0.010605 0.010721 0.010737 Highest eigenvalues 1.479558 1.492470 1.500386 1.505674 1.528093 2.395552 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -170.0566356 -0.170057E+03 0.282E-02 2.17 0.0 T 2 -170.0566256 0.998157E-05 0.489E-02 2.17 1.0 T 3 -170.0566389 -0.132738E-04 0.131E-02 2.17 1.0 T 4 -170.0566357 0.317985E-05 0.232E-02 2.17 1.0 T 5 -170.0566391 -0.344358E-05 0.298E-03 2.17 2.8 T 6 -170.0566393 -0.169339E-06 0.183E-03 2.17 4.6 T 7 -170.0566393 -0.166220E-07 0.702E-04 2.17 12.1 T 8 -170.0566393 -0.442117E-08 0.300E-04 2.17 28.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.103 sec * total energy : -167.8696105 Eh change -0.1143233E-03 Eh gradient norm : 0.0029093 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0579306 α lambda -0.5657306E-04 maximum displ.: 0.0212601 α in ANC's #26, #17, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -170.0563985 -0.170056E+03 0.106E-02 2.16 0.0 T 2 -170.0563970 0.151369E-05 0.109E-02 2.16 1.0 T 3 -170.0563994 -0.235473E-05 0.875E-03 2.16 1.0 T 4 -170.0563985 0.894708E-06 0.550E-03 2.16 1.5 T 5 -170.0564001 -0.166025E-05 0.197E-03 2.16 4.3 T 6 -170.0564002 -0.478748E-07 0.118E-03 2.16 7.2 T 7 -170.0564002 -0.742961E-08 0.353E-04 2.16 24.0 T 8 -170.0564002 -0.132735E-08 0.348E-04 2.16 24.3 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.103 sec * total energy : -167.8696526 Eh change -0.4204774E-04 Eh gradient norm : 0.0019318 Eh/α predicted -0.2855633E-04 ( -32.09%) displ. norm : 0.5182284 α lambda -0.2916876E-03 maximum displ.: 0.1685928 α in ANC's #26, #39, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -170.0527511 -0.170053E+03 0.106E-01 2.18 0.0 T 2 -170.0524954 0.255672E-03 0.240E-01 2.16 1.0 T 3 -170.0528322 -0.336773E-03 0.481E-02 2.17 1.0 T 4 -170.0528359 -0.374143E-05 0.381E-02 2.17 1.0 T 5 -170.0528420 -0.605731E-05 0.147E-02 2.17 1.0 T 6 -170.0528450 -0.295579E-05 0.795E-03 2.17 1.1 T 7 -170.0528456 -0.680326E-06 0.217E-03 2.17 3.9 T 8 -170.0528456 0.564622E-07 0.232E-03 2.17 3.6 T 9 -170.0528457 -0.124903E-06 0.618E-04 2.17 13.7 T 10 -170.0528457 -0.589745E-08 0.314E-04 2.17 27.0 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.102 sec * total energy : -167.8693553 Eh change 0.2972746E-03 Eh gradient norm : 0.0158461 Eh/α predicted -0.1632524E-03 (-154.92%) displ. norm : 0.1098120 α lambda -0.5587759E-03 maximum displ.: 0.0323885 α in ANC's #39, #26, #17, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -170.0551765 -0.170055E+03 0.477E-02 2.15 0.0 T 2 -170.0551084 0.681463E-04 0.113E-01 2.16 1.0 T 3 -170.0551966 -0.882334E-04 0.200E-02 2.16 1.0 T 4 -170.0551976 -0.990312E-06 0.155E-02 2.16 1.0 T 5 -170.0551989 -0.128729E-05 0.844E-03 2.16 1.0 T 6 -170.0551995 -0.596643E-06 0.325E-03 2.16 2.6 T 7 -170.0551996 -0.101017E-06 0.106E-03 2.16 8.0 T 8 -170.0551996 0.370392E-09 0.895E-04 2.16 9.5 T 9 -170.0551996 -0.207516E-07 0.204E-04 2.16 41.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.102 sec * total energy : -167.8697340 Eh change -0.3786747E-03 Eh gradient norm : 0.0070093 Eh/α predicted -0.2827610E-03 ( -25.33%) displ. norm : 0.0835828 α lambda -0.1659190E-03 maximum displ.: 0.0236894 α in ANC's #27, #26, #54, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -170.0567176 -0.170057E+03 0.273E-02 2.15 0.0 T 2 -170.0566917 0.258853E-04 0.627E-02 2.16 1.0 T 3 -170.0567277 -0.360436E-04 0.120E-02 2.15 1.0 T 4 -170.0567282 -0.487342E-06 0.935E-03 2.15 1.0 T 5 -170.0567288 -0.551339E-06 0.569E-03 2.15 1.5 T 6 -170.0567290 -0.250714E-06 0.275E-03 2.15 3.1 T 7 -170.0567291 -0.742701E-07 0.744E-04 2.15 11.4 T 8 -170.0567291 -0.366791E-08 0.585E-04 2.15 14.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8698295 Eh change -0.9550519E-04 Eh gradient norm : 0.0015777 Eh/α predicted -0.8354038E-04 ( -12.53%) displ. norm : 0.1223583 α lambda -0.3967228E-04 maximum displ.: 0.0465556 α in ANC's #4, #3, #23, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -170.0568817 -0.170057E+03 0.113E-02 2.15 0.0 T 2 -170.0568798 0.197383E-05 0.163E-02 2.15 1.0 T 3 -170.0568826 -0.279037E-05 0.649E-03 2.15 1.3 T 4 -170.0568820 0.518956E-06 0.796E-03 2.15 1.1 T 5 -170.0568826 -0.549019E-06 0.299E-03 2.15 2.8 T 6 -170.0568827 -0.100936E-06 0.111E-03 2.15 7.7 T 7 -170.0568827 -0.887425E-08 0.290E-04 2.15 29.3 T 8 -170.0568827 -0.931578E-09 0.204E-04 2.15 41.5 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.102 sec * total energy : -167.8698757 Eh change -0.4618185E-04 Eh gradient norm : 0.0018357 Eh/α predicted -0.1996800E-04 ( -56.76%) displ. norm : 0.4077567 α lambda -0.1019653E-03 maximum displ.: 0.1619929 α in ANC's #4, #3, #26, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -170.0562277 -0.170056E+03 0.312E-02 2.13 0.0 T 2 -170.0562234 0.427425E-05 0.374E-02 2.13 1.0 T 3 -170.0562299 -0.645509E-05 0.214E-02 2.13 1.0 T 4 -170.0562275 0.238222E-05 0.199E-02 2.13 1.0 T 5 -170.0562311 -0.360171E-05 0.414E-03 2.13 2.0 T 6 -170.0562315 -0.408362E-06 0.233E-03 2.13 3.6 T 7 -170.0562315 -0.333108E-07 0.723E-04 2.13 11.7 T 8 -170.0562315 -0.293454E-08 0.340E-04 2.13 25.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8699896 Eh change -0.1139337E-03 Eh gradient norm : 0.0035598 Eh/α predicted -0.5474970E-04 ( -51.95%) displ. norm : 0.3326385 α lambda -0.1020060E-03 maximum displ.: 0.1330197 α in ANC's #4, #3, #26, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -170.0557939 -0.170056E+03 0.270E-02 2.13 0.0 T 2 -170.0557900 0.386113E-05 0.406E-02 2.13 1.0 T 3 -170.0557954 -0.543628E-05 0.164E-02 2.13 1.0 T 4 -170.0557936 0.178429E-05 0.201E-02 2.13 1.0 T 5 -170.0557960 -0.235858E-05 0.359E-03 2.13 2.4 T 6 -170.0557962 -0.182071E-06 0.154E-03 2.13 5.5 T 7 -170.0557962 -0.338847E-07 0.510E-04 2.13 16.6 T 8 -170.0557962 0.160691E-08 0.373E-04 2.13 22.7 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.103 sec * total energy : -167.8700696 Eh change -0.7995928E-04 Eh gradient norm : 0.0033675 Eh/α predicted -0.5665097E-04 ( -29.15%) displ. norm : 0.3705416 α lambda -0.1073189E-03 maximum displ.: 0.1586019 α in ANC's #3, #4, #26, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -170.0560730 -0.170056E+03 0.270E-02 2.12 0.0 T 2 -170.0560699 0.300319E-05 0.362E-02 2.12 1.0 T 3 -170.0560742 -0.421947E-05 0.177E-02 2.12 1.0 T 4 -170.0560725 0.171605E-05 0.196E-02 2.12 1.0 T 5 -170.0560749 -0.245357E-05 0.330E-03 2.12 2.6 T 6 -170.0560751 -0.172060E-06 0.149E-03 2.12 5.7 T 7 -170.0560751 -0.122872E-07 0.547E-04 2.12 15.5 T 8 -170.0560751 -0.171505E-08 0.249E-04 2.12 34.1 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8701558 Eh change -0.8625539E-04 Eh gradient norm : 0.0028288 Eh/α predicted -0.6102581E-04 ( -29.25%) displ. norm : 0.3754938 α lambda -0.1162588E-03 maximum displ.: 0.1731652 α in ANC's #3, #4, #26, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -170.0569532 -0.170057E+03 0.237E-02 2.12 0.0 T 2 -170.0569526 0.561881E-06 0.212E-02 2.12 1.0 T 3 -170.0569531 -0.519533E-06 0.186E-02 2.12 1.0 T 4 -170.0569534 -0.248622E-06 0.130E-02 2.12 1.0 T 5 -170.0569544 -0.104777E-05 0.207E-03 2.12 4.1 T 6 -170.0569545 -0.959895E-07 0.945E-04 2.12 9.0 T 7 -170.0569545 -0.642245E-08 0.605E-04 2.12 14.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -167.8702520 Eh change -0.9621331E-04 Eh gradient norm : 0.0019186 Eh/α predicted -0.6632594E-04 ( -31.06%) displ. norm : 0.6844335 α lambda -0.1339464E-03 maximum displ.: 0.3274708 α in ANC's #3, #4, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -170.0567938 -0.170057E+03 0.403E-02 2.11 0.0 T 2 -170.0567923 0.145281E-05 0.298E-02 2.11 1.0 T 3 -170.0567843 0.804251E-05 0.376E-02 2.11 1.0 T 4 -170.0567947 -0.104140E-04 0.218E-02 2.11 1.0 T 5 -170.0567975 -0.280254E-05 0.396E-03 2.11 2.1 T 6 -170.0567978 -0.261961E-06 0.170E-03 2.11 5.0 T 7 -170.0567978 -0.285964E-07 0.948E-04 2.11 8.9 T 8 -170.0567978 -0.553391E-08 0.413E-04 2.11 20.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.103 sec * total energy : -167.8704035 Eh change -0.1514758E-03 Eh gradient norm : 0.0025712 Eh/α predicted -0.8091187E-04 ( -46.58%) displ. norm : 0.3615359 α lambda -0.1281286E-03 maximum displ.: 0.1807271 α in ANC's #3, #4, #9, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -170.0589497 -0.170059E+03 0.242E-02 2.11 0.0 T 2 -170.0589435 0.626000E-05 0.432E-02 2.11 1.0 T 3 -170.0589517 -0.820362E-05 0.134E-02 2.11 1.0 T 4 -170.0589499 0.176233E-05 0.127E-02 2.11 1.0 T 5 -170.0589521 -0.214047E-05 0.252E-03 2.11 3.4 T 6 -170.0589522 -0.180384E-06 0.853E-04 2.11 9.9 T 7 -170.0589522 -0.113849E-07 0.665E-04 2.11 12.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -167.8704964 Eh change -0.9294258E-04 Eh gradient norm : 0.0029294 Eh/α predicted -0.7243690E-04 ( -22.06%) displ. norm : 0.5786607 α lambda -0.1556595E-03 maximum displ.: 0.2847484 α in ANC's #3, #4, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -170.0561122 -0.170056E+03 0.368E-02 2.11 0.0 T 2 -170.0561030 0.916615E-05 0.546E-02 2.11 1.0 T 3 -170.0561148 -0.117196E-04 0.242E-02 2.11 1.0 T 4 -170.0561123 0.250614E-05 0.184E-02 2.11 1.0 T 5 -170.0561161 -0.387605E-05 0.339E-03 2.11 2.5 T 6 -170.0561164 -0.301000E-06 0.138E-03 2.11 6.1 T 7 -170.0561165 -0.148209E-07 0.870E-04 2.11 9.8 T 8 -170.0561165 -0.467381E-08 0.340E-04 2.11 24.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.103 sec * total energy : -167.8706047 Eh change -0.1082563E-03 Eh gradient norm : 0.0030935 Eh/α predicted -0.1038878E-03 ( -4.04%) displ. norm : 0.3410642 α lambda -0.1104237E-03 maximum displ.: 0.1687047 α in ANC's #3, #4, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -170.0564613 -0.170056E+03 0.261E-02 2.11 0.0 T 2 -170.0564529 0.843681E-05 0.526E-02 2.11 1.0 T 3 -170.0564637 -0.107973E-04 0.124E-02 2.11 1.0 T 4 -170.0564627 0.100929E-05 0.140E-02 2.11 1.0 T 5 -170.0564640 -0.128184E-05 0.343E-03 2.11 2.5 T 6 -170.0564642 -0.263455E-06 0.530E-04 2.11 16.0 T 7 -170.0564642 0.470038E-09 0.812E-04 2.11 10.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8706910 Eh change -0.8626312E-04 Eh gradient norm : 0.0026146 Eh/α predicted -0.6163429E-04 ( -28.55%) displ. norm : 0.3737174 α lambda -0.1323442E-03 maximum displ.: 0.1766362 α in ANC's #3, #4, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -170.0573990 -0.170057E+03 0.332E-02 2.12 0.0 T 2 -170.0573828 0.162528E-04 0.724E-02 2.12 1.0 T 3 -170.0574036 -0.208690E-04 0.140E-02 2.12 1.0 T 4 -170.0574015 0.214787E-05 0.177E-02 2.12 1.0 T 5 -170.0574041 -0.256959E-05 0.401E-03 2.12 2.1 T 6 -170.0574045 -0.405269E-06 0.768E-04 2.12 11.0 T 7 -170.0574045 -0.329109E-08 0.952E-04 2.12 8.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8707908 Eh change -0.9980277E-04 Eh gradient norm : 0.0019616 Eh/α predicted -0.7541779E-04 ( -24.43%) displ. norm : 0.6918504 α lambda -0.1194791E-03 maximum displ.: 0.3358005 α in ANC's #3, #4, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -170.0552125 -0.170055E+03 0.511E-02 2.12 0.0 T 2 -170.0551909 0.216186E-04 0.861E-02 2.12 1.0 T 3 -170.0552204 -0.295055E-04 0.288E-02 2.12 1.0 T 4 -170.0552132 0.718934E-05 0.360E-02 2.12 1.0 T 5 -170.0552222 -0.905035E-05 0.612E-03 2.12 1.4 T 6 -170.0552230 -0.784150E-06 0.118E-03 2.12 7.2 T 7 -170.0552230 0.296110E-07 0.118E-03 2.12 7.2 T 8 -170.0552230 -0.711509E-07 0.754E-04 2.12 11.2 T 9 -170.0552231 -0.168125E-07 0.405E-04 2.12 20.9 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.103 sec * total energy : -167.8709008 Eh change -0.1100385E-03 Eh gradient norm : 0.0038707 Eh/α predicted -0.7245005E-04 ( -34.16%) displ. norm : 0.2237704 α lambda -0.1209206E-03 maximum displ.: 0.1028639 α in ANC's #15, #18, #21, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -170.0586598 -0.170059E+03 0.247E-02 2.12 0.0 T 2 -170.0586550 0.484862E-05 0.381E-02 2.12 1.0 T 3 -170.0586631 -0.805744E-05 0.118E-02 2.12 1.0 T 4 -170.0586611 0.195277E-05 0.198E-02 2.12 1.0 T 5 -170.0586633 -0.223153E-05 0.276E-03 2.12 3.1 T 6 -170.0586635 -0.131551E-06 0.101E-03 2.12 8.4 T 7 -170.0586635 -0.353736E-07 0.664E-04 2.12 12.8 T 8 -170.0586635 -0.102650E-07 0.440E-04 2.12 19.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -167.8709562 Eh change -0.5539119E-04 Eh gradient norm : 0.0033405 Eh/α predicted -0.6348882E-04 ( 14.62%) displ. norm : 0.2780935 α lambda -0.1078267E-03 maximum displ.: 0.1276598 α in ANC's #3, #4, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -170.0576733 -0.170058E+03 0.218E-02 2.11 0.0 T 2 -170.0576711 0.216274E-05 0.286E-02 2.11 1.0 T 3 -170.0576743 -0.317394E-05 0.120E-02 2.11 1.0 T 4 -170.0576738 0.508884E-06 0.136E-02 2.11 1.0 T 5 -170.0576747 -0.861432E-06 0.246E-03 2.11 3.5 T 6 -170.0576747 -0.334925E-07 0.130E-03 2.11 6.5 T 7 -170.0576747 -0.115674E-07 0.436E-04 2.11 19.4 T 8 -170.0576747 -0.112252E-08 0.286E-04 2.11 29.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.103 sec * total energy : -167.8710451 Eh change -0.8887366E-04 Eh gradient norm : 0.0024324 Eh/α predicted -0.5808549E-04 ( -34.64%) displ. norm : 0.4220931 α lambda -0.1603244E-03 maximum displ.: 0.1747128 α in ANC's #3, #4, #11, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -170.0566245 -0.170057E+03 0.372E-02 2.09 0.0 T 2 -170.0566126 0.118510E-04 0.563E-02 2.09 1.0 T 3 -170.0566301 -0.174020E-04 0.181E-02 2.09 1.0 T 4 -170.0566274 0.262681E-05 0.223E-02 2.09 1.0 T 5 -170.0566306 -0.322118E-05 0.567E-03 2.09 1.5 T 6 -170.0566309 -0.286426E-06 0.236E-03 2.09 3.6 T 7 -170.0566310 -0.610355E-07 0.978E-04 2.09 8.7 T 8 -170.0566310 -0.247306E-08 0.554E-04 2.09 15.3 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8711484 Eh change -0.1033519E-03 Eh gradient norm : 0.0036122 Eh/α predicted -0.9444837E-04 ( -8.61%) displ. norm : 0.2130196 α lambda -0.6616885E-04 maximum displ.: 0.0779675 α in ANC's #15, #11, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -170.0568445 -0.170057E+03 0.199E-02 2.08 0.0 T 2 -170.0568403 0.421099E-05 0.291E-02 2.08 1.0 T 3 -170.0568467 -0.645113E-05 0.991E-03 2.08 1.0 T 4 -170.0568459 0.846071E-06 0.929E-03 2.08 1.0 T 5 -170.0568469 -0.105659E-05 0.381E-03 2.08 2.2 T 6 -170.0568471 -0.110504E-06 0.147E-03 2.08 5.8 T 7 -170.0568471 -0.267536E-07 0.645E-04 2.08 13.1 T 8 -170.0568471 0.835939E-09 0.397E-04 2.08 21.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -167.8711956 Eh change -0.4719108E-04 Eh gradient norm : 0.0030103 Eh/α predicted -0.3458745E-04 ( -26.71%) displ. norm : 0.2443507 α lambda -0.6617690E-04 maximum displ.: 0.0904835 α in ANC's #3, #15, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -170.0573195 -0.170057E+03 0.188E-02 2.07 0.0 T 2 -170.0573145 0.501881E-05 0.239E-02 2.07 1.0 T 3 -170.0573217 -0.716856E-05 0.114E-02 2.07 1.0 T 4 -170.0573202 0.150232E-05 0.691E-03 2.07 1.2 T 5 -170.0573222 -0.201285E-05 0.232E-03 2.07 3.7 T 6 -170.0573223 -0.996587E-07 0.112E-03 2.07 7.6 T 7 -170.0573223 -0.180674E-07 0.623E-04 2.07 13.6 T 8 -170.0573223 -0.266610E-08 0.492E-04 2.07 17.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8712423 Eh change -0.4666227E-04 Eh gradient norm : 0.0020311 Eh/α predicted -0.3506869E-04 ( -24.85%) displ. norm : 0.2749617 α lambda -0.5671943E-04 maximum displ.: 0.1077279 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -170.0570617 -0.170057E+03 0.179E-02 2.06 0.0 T 2 -170.0570575 0.422810E-05 0.193E-02 2.06 1.0 T 3 -170.0570626 -0.510223E-05 0.141E-02 2.06 1.0 T 4 -170.0570588 0.382301E-05 0.109E-02 2.06 1.0 T 5 -170.0570636 -0.487407E-05 0.338E-03 2.06 2.5 T 6 -170.0570639 -0.233418E-06 0.883E-04 2.06 9.6 T 7 -170.0570639 -0.177305E-07 0.497E-04 2.06 17.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8712833 Eh change -0.4102730E-04 Eh gradient norm : 0.0018955 Eh/α predicted -0.3050913E-04 ( -25.64%) displ. norm : 0.3258605 α lambda -0.4629017E-04 maximum displ.: 0.1217049 α in ANC's #7, #3, #4, ... * RMSD in coord.: 0.5122828 α energy gain -0.1787096E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0007186420160645E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010043 0.010088 0.010125 0.010166 0.010197 0.010254 0.010377 0.010546 0.010596 0.010683 0.010766 Highest eigenvalues 1.484175 1.491570 1.500793 1.516152 1.535757 2.394361 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -170.0579111 -0.170058E+03 0.208E-02 2.05 0.0 T 2 -170.0579055 0.558238E-05 0.221E-02 2.05 1.0 T 3 -170.0579123 -0.680680E-05 0.180E-02 2.05 1.0 T 4 -170.0579038 0.855967E-05 0.112E-02 2.05 1.0 T 5 -170.0579141 -0.103544E-04 0.427E-03 2.05 2.0 T 6 -170.0579143 -0.191795E-06 0.118E-03 2.05 7.2 T 7 -170.0579143 -0.195843E-07 0.531E-04 2.05 16.0 T 8 -170.0579143 -0.120443E-08 0.556E-04 2.05 15.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8713207 Eh change -0.3738808E-04 Eh gradient norm : 0.0018167 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0572702 α lambda -0.2946955E-04 maximum displ.: 0.0208891 α in ANC's #45, #39, #28, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -170.0576708 -0.170058E+03 0.218E-02 2.06 0.0 T 2 -170.0576637 0.707047E-05 0.422E-02 2.06 1.0 T 3 -170.0576744 -0.107076E-04 0.103E-02 2.06 1.0 T 4 -170.0576736 0.858050E-06 0.116E-02 2.06 1.0 T 5 -170.0576750 -0.140793E-05 0.308E-03 2.06 2.8 T 6 -170.0576751 -0.106808E-06 0.116E-03 2.06 7.3 T 7 -170.0576751 -0.122957E-07 0.494E-04 2.06 17.2 T 8 -170.0576751 0.159571E-08 0.399E-04 2.06 21.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.102 sec * total energy : -167.8713111 Eh change 0.9624663E-05 Eh gradient norm : 0.0036347 Eh/α predicted -0.1478681E-04 (-253.63%) displ. norm : 0.0789176 α lambda -0.8408834E-04 maximum displ.: 0.0331066 α in ANC's #38, #26, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -170.0575795 -0.170058E+03 0.192E-02 2.07 0.0 T 2 -170.0575759 0.361319E-05 0.347E-02 2.07 1.0 T 3 -170.0575813 -0.539324E-05 0.880E-03 2.07 1.0 T 4 -170.0575807 0.539691E-06 0.128E-02 2.07 1.0 T 5 -170.0575816 -0.859509E-06 0.144E-03 2.07 5.9 T 6 -170.0575816 -0.180900E-07 0.122E-03 2.07 6.9 T 7 -170.0575816 -0.926818E-08 0.375E-04 2.07 22.6 T 8 -170.0575816 -0.874053E-09 0.192E-04 2.07 44.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -167.8713561 Eh change -0.4506824E-04 Eh gradient norm : 0.0023392 Eh/α predicted -0.4230691E-04 ( -6.13%) displ. norm : 0.0511572 α lambda -0.3716087E-04 maximum displ.: 0.0230137 α in ANC's #38, #26, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -170.0579090 -0.170058E+03 0.101E-02 2.06 0.0 T 2 -170.0579076 0.139553E-05 0.191E-02 2.06 1.0 T 3 -170.0579094 -0.187520E-05 0.455E-03 2.06 1.9 T 4 -170.0579091 0.297404E-06 0.693E-03 2.06 1.2 T 5 -170.0579095 -0.351669E-06 0.850E-04 2.06 10.0 T 6 -170.0579095 -0.174769E-07 0.437E-04 2.06 19.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.102 sec * total energy : -167.8713796 Eh change -0.2344012E-04 Eh gradient norm : 0.0013899 Eh/α predicted -0.1863041E-04 ( -20.52%) displ. norm : 0.1115713 α lambda -0.2359960E-04 maximum displ.: 0.0445847 α in ANC's #26, #12, #38, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -170.0583342 -0.170058E+03 0.103E-02 2.07 0.0 T 2 -170.0583325 0.167023E-05 0.138E-02 2.07 1.0 T 3 -170.0583350 -0.242279E-05 0.554E-03 2.07 1.5 T 4 -170.0583346 0.346870E-06 0.493E-03 2.07 1.7 T 5 -170.0583351 -0.448144E-06 0.108E-03 2.07 7.8 T 6 -170.0583351 -0.953239E-08 0.101E-03 2.07 8.4 T 7 -170.0583351 -0.859234E-08 0.322E-04 2.07 26.3 T 8 -170.0583351 -0.636874E-09 0.273E-04 2.07 31.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8714043 Eh change -0.2476813E-04 Eh gradient norm : 0.0014713 Eh/α predicted -0.1186588E-04 ( -52.09%) displ. norm : 0.2039460 α lambda -0.3224721E-04 maximum displ.: 0.0820990 α in ANC's #26, #12, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -170.0584209 -0.170058E+03 0.166E-02 2.08 0.0 T 2 -170.0584165 0.434181E-05 0.231E-02 2.07 1.0 T 3 -170.0584224 -0.587154E-05 0.114E-02 2.07 1.0 T 4 -170.0584176 0.482785E-05 0.969E-03 2.08 1.0 T 5 -170.0584226 -0.506040E-05 0.429E-03 2.07 2.0 T 6 -170.0584227 -0.107869E-06 0.949E-04 2.07 8.9 T 7 -170.0584228 -0.467370E-07 0.573E-04 2.07 14.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8714407 Eh change -0.3640188E-04 Eh gradient norm : 0.0015362 Eh/α predicted -0.1642236E-04 ( -54.89%) displ. norm : 0.2867107 α lambda -0.3658444E-04 maximum displ.: 0.1171214 α in ANC's #12, #26, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -170.0581535 -0.170058E+03 0.228E-02 2.08 0.0 T 2 -170.0581470 0.648561E-05 0.355E-02 2.08 1.0 T 3 -170.0581553 -0.835870E-05 0.139E-02 2.08 1.0 T 4 -170.0581500 0.529875E-05 0.126E-02 2.08 1.0 T 5 -170.0581556 -0.553072E-05 0.476E-03 2.08 1.8 T 6 -170.0581558 -0.177565E-06 0.111E-03 2.08 7.6 T 7 -170.0581558 -0.638826E-07 0.586E-04 2.08 14.5 T 8 -170.0581558 -0.565635E-08 0.403E-04 2.08 21.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.102 sec * total energy : -167.8714768 Eh change -0.3605916E-04 Eh gradient norm : 0.0016437 Eh/α predicted -0.1896090E-04 ( -47.42%) displ. norm : 0.2143144 α lambda -0.2569666E-04 maximum displ.: 0.0909105 α in ANC's #12, #26, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -170.0583983 -0.170058E+03 0.174E-02 2.09 0.0 T 2 -170.0583959 0.239647E-05 0.257E-02 2.09 1.0 T 3 -170.0583989 -0.298004E-05 0.113E-02 2.09 1.0 T 4 -170.0583982 0.715915E-06 0.797E-03 2.09 1.1 T 5 -170.0583991 -0.955315E-06 0.280E-03 2.09 3.0 T 6 -170.0583992 -0.955762E-07 0.543E-04 2.09 15.6 T 7 -170.0583992 0.124908E-08 0.536E-04 2.09 15.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8715043 Eh change -0.2749963E-04 Eh gradient norm : 0.0013410 Eh/α predicted -0.1311156E-04 ( -52.32%) displ. norm : 0.2292861 α lambda -0.2937104E-04 maximum displ.: 0.0959351 α in ANC's #12, #26, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -170.0587199 -0.170059E+03 0.178E-02 2.09 0.0 T 2 -170.0587186 0.123955E-05 0.226E-02 2.09 1.0 T 3 -170.0587203 -0.169584E-05 0.129E-02 2.09 1.0 T 4 -170.0587200 0.305065E-06 0.955E-03 2.09 1.0 T 5 -170.0587208 -0.745211E-06 0.203E-03 2.09 4.2 T 6 -170.0587209 -0.817860E-07 0.453E-04 2.09 18.7 T 7 -170.0587209 0.509732E-08 0.348E-04 2.09 24.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8715356 Eh change -0.3134723E-04 Eh gradient norm : 0.0009608 Eh/α predicted -0.1503103E-04 ( -52.05%) displ. norm : 0.2496372 α lambda -0.2406342E-04 maximum displ.: 0.1011724 α in ANC's #12, #2, #10, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -170.0580966 -0.170058E+03 0.180E-02 2.09 0.0 T 2 -170.0580962 0.416016E-06 0.174E-02 2.09 1.0 T 3 -170.0580967 -0.445583E-06 0.148E-02 2.09 1.0 T 4 -170.0580967 -0.801051E-07 0.120E-02 2.09 1.0 T 5 -170.0580974 -0.678913E-06 0.215E-03 2.09 4.0 T 6 -170.0580975 -0.911687E-07 0.572E-04 2.09 14.8 T 7 -170.0580975 0.164513E-08 0.580E-04 2.09 14.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.102 sec * total energy : -167.8715603 Eh change -0.2462640E-04 Eh gradient norm : 0.0010230 Eh/α predicted -0.1236649E-04 ( -49.78%) displ. norm : 0.1901468 α lambda -0.2204848E-04 maximum displ.: 0.0655745 α in ANC's #9, #2, #12, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -170.0588374 -0.170059E+03 0.128E-02 2.08 0.0 T 2 -170.0588366 0.801817E-06 0.107E-02 2.09 1.0 T 3 -170.0588366 -0.880701E-08 0.116E-02 2.08 1.0 T 4 -170.0588372 -0.641778E-06 0.649E-03 2.08 1.3 T 5 -170.0588381 -0.846567E-06 0.194E-03 2.09 4.4 T 6 -170.0588381 -0.402109E-07 0.750E-04 2.09 11.3 T 7 -170.0588381 -0.475072E-08 0.291E-04 2.09 29.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -167.8715819 Eh change -0.2158381E-04 Eh gradient norm : 0.0011911 Eh/α predicted -0.1120265E-04 ( -48.10%) displ. norm : 0.2828910 α lambda -0.2364081E-04 maximum displ.: 0.1000835 α in ANC's #12, #2, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -170.0575696 -0.170058E+03 0.191E-02 2.08 0.0 T 2 -170.0575694 0.217973E-06 0.140E-02 2.08 1.0 T 3 -170.0575683 0.116571E-05 0.159E-02 2.08 1.0 T 4 -170.0575701 -0.188467E-05 0.356E-03 2.08 2.4 T 5 -170.0575703 -0.132608E-06 0.137E-03 2.08 6.2 T 6 -170.0575703 -0.236673E-07 0.444E-04 2.08 19.1 T 7 -170.0575703 0.745104E-09 0.259E-04 2.08 32.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8716046 Eh change -0.2275234E-04 Eh gradient norm : 0.0013760 Eh/α predicted -0.1224489E-04 ( -46.18%) displ. norm : 0.1949007 α lambda -0.2486458E-04 maximum displ.: 0.0627319 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -170.0581908 -0.170058E+03 0.150E-02 2.08 0.0 T 2 -170.0581903 0.424648E-06 0.157E-02 2.08 1.0 T 3 -170.0581914 -0.104137E-05 0.947E-03 2.08 1.0 T 4 -170.0581912 0.167467E-06 0.698E-03 2.08 1.2 T 5 -170.0581916 -0.414879E-06 0.137E-03 2.08 6.2 T 6 -170.0581917 -0.614471E-07 0.436E-04 2.08 19.4 T 7 -170.0581917 0.325088E-09 0.436E-04 2.08 19.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.102 sec * total energy : -167.8716269 Eh change -0.2226793E-04 Eh gradient norm : 0.0011757 Eh/α predicted -0.1264381E-04 ( -43.22%) displ. norm : 0.1188010 α lambda -0.1296829E-04 maximum displ.: 0.0418388 α in ANC's #2, #1, #39, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -170.0582721 -0.170058E+03 0.111E-02 2.08 0.0 T 2 -170.0582717 0.444034E-06 0.151E-02 2.08 1.0 T 3 -170.0582725 -0.878118E-06 0.744E-03 2.08 1.1 T 4 -170.0582725 0.201096E-07 0.668E-03 2.08 1.3 T 5 -170.0582727 -0.134389E-06 0.247E-03 2.08 3.4 T 6 -170.0582727 -0.653648E-07 0.515E-04 2.08 16.5 T 7 -170.0582727 -0.191594E-08 0.420E-04 2.08 20.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -167.8716390 Eh change -0.1217490E-04 Eh gradient norm : 0.0008287 Eh/α predicted -0.6528302E-05 ( -46.38%) displ. norm : 0.0848920 α lambda -0.9095356E-05 maximum displ.: 0.0305057 α in ANC's #2, #39, #11, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -170.0584330 -0.170058E+03 0.806E-03 2.09 0.0 T 2 -170.0584326 0.339854E-06 0.764E-03 2.09 1.1 T 3 -170.0584332 -0.586409E-06 0.609E-03 2.09 1.4 T 4 -170.0584333 -0.940725E-07 0.482E-03 2.09 1.8 T 5 -170.0584335 -0.176131E-06 0.237E-03 2.09 3.6 T 6 -170.0584335 -0.480721E-07 0.567E-04 2.09 15.0 T 7 -170.0584335 -0.236568E-08 0.310E-04 2.09 27.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -167.8716479 Eh change -0.8801925E-05 Eh gradient norm : 0.0006462 Eh/α predicted -0.4562883E-05 ( -48.16%) displ. norm : 0.0965152 α lambda -0.7750314E-05 maximum displ.: 0.0370495 α in ANC's #2, #3, #23, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -170.0584183 -0.170058E+03 0.897E-03 2.09 0.0 T 2 -170.0584171 0.125272E-05 0.161E-02 2.09 1.0 T 3 -170.0584187 -0.162155E-05 0.471E-03 2.09 1.8 T 4 -170.0584181 0.642001E-06 0.466E-03 2.09 1.8 T 5 -170.0584188 -0.681305E-06 0.174E-03 2.09 4.9 T 6 -170.0584188 -0.227247E-07 0.552E-04 2.09 15.4 T 7 -170.0584188 -0.320162E-08 0.320E-04 2.09 26.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -167.8716560 Eh change -0.8123554E-05 Eh gradient norm : 0.0007168 Eh/α predicted -0.3894377E-05 ( -52.06%) displ. norm : 0.1379404 α lambda -0.8811867E-05 maximum displ.: 0.0559312 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -170.0583683 -0.170058E+03 0.950E-03 2.09 0.0 T 2 -170.0583681 0.259253E-06 0.922E-03 2.09 1.0 T 3 -170.0583682 -0.101344E-06 0.879E-03 2.09 1.0 T 4 -170.0583682 -0.288424E-07 0.495E-03 2.09 1.7 T 5 -170.0583685 -0.285620E-06 0.101E-03 2.09 8.4 T 6 -170.0583685 -0.884816E-08 0.374E-04 2.09 22.7 T 7 -170.0583685 -0.118209E-08 0.203E-04 2.09 41.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.102 sec * total energy : -167.8716656 Eh change -0.9667467E-05 Eh gradient norm : 0.0008404 Eh/α predicted -0.4447260E-05 ( -54.00%) displ. norm : 0.1822317 α lambda -0.9932618E-05 maximum displ.: 0.0757508 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -170.0583021 -0.170058E+03 0.129E-02 2.09 0.0 T 2 -170.0583013 0.801935E-06 0.152E-02 2.09 1.0 T 3 -170.0583021 -0.778308E-06 0.991E-03 2.09 1.0 T 4 -170.0583018 0.287600E-06 0.688E-03 2.09 1.2 T 5 -170.0583024 -0.594978E-06 0.843E-04 2.09 10.1 T 6 -170.0583024 -0.919320E-08 0.466E-04 2.09 18.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.102 sec * total energy : -167.8716764 Eh change -0.1078014E-04 Eh gradient norm : 0.0007798 Eh/α predicted -0.5041629E-05 ( -53.23%) displ. norm : 0.2341380 α lambda -0.1076700E-04 maximum displ.: 0.0980192 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -170.0581483 -0.170058E+03 0.163E-02 2.09 0.0 T 2 -170.0581482 0.139045E-06 0.126E-02 2.09 1.0 T 3 -170.0581478 0.384417E-06 0.137E-02 2.09 1.0 T 4 -170.0581486 -0.760248E-06 0.381E-03 2.09 2.2 T 5 -170.0581487 -0.157696E-06 0.156E-03 2.09 5.4 T 6 -170.0581488 -0.234106E-07 0.505E-04 2.09 16.8 T 7 -170.0581488 -0.112942E-08 0.424E-04 2.09 20.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.102 sec * total energy : -167.8716880 Eh change -0.1159902E-04 Eh gradient norm : 0.0009258 Eh/α predicted -0.5518235E-05 ( -52.42%) displ. norm : 0.2555327 α lambda -0.1199326E-04 maximum displ.: 0.1073616 α in ANC's #2, #3, #40, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -170.0581356 -0.170058E+03 0.176E-02 2.09 0.0 T 2 -170.0581356 -0.212165E-07 0.129E-02 2.09 1.0 T 3 -170.0581346 0.979298E-06 0.180E-02 2.09 1.0 T 4 -170.0581355 -0.898021E-06 0.776E-03 2.09 1.1 T 5 -170.0581361 -0.512304E-06 0.151E-03 2.09 5.6 T 6 -170.0581361 -0.622308E-07 0.441E-04 2.09 19.3 T 7 -170.0581361 -0.990468E-09 0.421E-04 2.09 20.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8717015 Eh change -0.1347947E-04 Eh gradient norm : 0.0009421 Eh/α predicted -0.6174708E-05 ( -54.19%) displ. norm : 0.2943006 α lambda -0.1506912E-04 maximum displ.: 0.1217124 α in ANC's #2, #3, #40, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -170.0580934 -0.170058E+03 0.204E-02 2.09 0.0 T 2 -170.0580935 -0.152104E-06 0.140E-02 2.09 1.0 T 3 -170.0580921 0.141662E-05 0.200E-02 2.09 1.0 T 4 -170.0580936 -0.148800E-05 0.628E-03 2.09 1.4 T 5 -170.0580940 -0.407660E-06 0.290E-03 2.09 2.9 T 6 -170.0580941 -0.764182E-07 0.470E-04 2.09 18.0 T 7 -170.0580941 -0.105914E-08 0.487E-04 2.09 17.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.102 sec * total energy : -167.8717177 Eh change -0.1623266E-04 Eh gradient norm : 0.0010505 Eh/α predicted -0.7826468E-05 ( -51.79%) displ. norm : 0.2228049 α lambda -0.1751479E-04 maximum displ.: 0.0823778 α in ANC's #2, #9, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -170.0591821 -0.170059E+03 0.152E-02 2.09 0.0 T 2 -170.0591822 -0.108520E-06 0.102E-02 2.09 1.0 T 3 -170.0591809 0.125208E-05 0.150E-02 2.08 1.0 T 4 -170.0591822 -0.126496E-05 0.519E-03 2.09 1.6 T 5 -170.0591825 -0.282806E-06 0.203E-03 2.09 4.2 T 6 -170.0591825 -0.559778E-07 0.523E-04 2.09 16.2 T 7 -170.0591826 -0.464752E-09 0.384E-04 2.09 22.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -167.8717348 Eh change -0.1705942E-04 Eh gradient norm : 0.0011895 Eh/α predicted -0.8955603E-05 ( -47.50%) displ. norm : 0.6141468 α lambda -0.2938024E-04 maximum displ.: 0.2462471 α in ANC's #2, #3, #40, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -170.0546318 -0.170055E+03 0.438E-02 2.09 0.0 T 2 -170.0546317 0.123386E-06 0.330E-02 2.09 1.0 T 3 -170.0546222 0.943208E-05 0.539E-02 2.09 1.0 T 4 -170.0546331 -0.108451E-04 0.777E-03 2.09 1.1 T 5 -170.0546340 -0.979521E-06 0.269E-03 2.09 3.2 T 6 -170.0546341 -0.880575E-07 0.954E-04 2.09 8.9 T 7 -170.0546341 -0.742634E-08 0.549E-04 2.09 15.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -167.8717116 Eh change 0.2315518E-04 Eh gradient norm : 0.0047672 Eh/α predicted -0.1715423E-04 (-174.08%) displ. norm : 0.2219020 α lambda -0.7933924E-04 maximum displ.: 0.0932934 α in ANC's #2, #3, #40, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -170.0574995 -0.170057E+03 0.170E-02 2.09 0.0 T 2 -170.0574997 -0.203191E-06 0.129E-02 2.09 1.0 T 3 -170.0574985 0.118571E-05 0.200E-02 2.09 1.0 T 4 -170.0574999 -0.133041E-05 0.403E-03 2.09 2.1 T 5 -170.0575001 -0.269354E-06 0.146E-03 2.09 5.8 T 6 -170.0575002 -0.247444E-07 0.419E-04 2.09 20.3 T 7 -170.0575002 -0.306380E-08 0.234E-04 2.09 36.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -167.8717584 Eh change -0.4671717E-04 Eh gradient norm : 0.0014395 Eh/α predicted -0.4162627E-04 ( -10.90%) displ. norm : 0.0758049 α lambda -0.1544761E-04 maximum displ.: 0.0406062 α in ANC's #9, #1, #8, ... * RMSD in coord.: 0.2863751 α energy gain -0.4750588E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012353806107160E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010044 0.010080 0.010128 0.010176 0.010206 0.010262 0.010375 0.010542 0.010593 0.010700 0.010753 Highest eigenvalues 1.482055 1.490303 1.502822 1.511373 1.531137 2.393572 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -170.0589474 -0.170059E+03 0.641E-03 2.09 0.0 T 2 -170.0589472 0.204993E-06 0.968E-03 2.09 1.0 T 3 -170.0589478 -0.587995E-06 0.413E-03 2.09 2.1 T 4 -170.0589476 0.183872E-06 0.223E-03 2.09 3.8 T 5 -170.0589478 -0.189789E-06 0.124E-03 2.09 6.8 T 6 -170.0589479 -0.664012E-07 0.384E-04 2.09 22.1 T 7 -170.0589479 -0.104825E-08 0.251E-04 2.09 33.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.103 sec * total energy : -167.8717732 Eh change -0.1480746E-04 Eh gradient norm : 0.0008108 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0259014 α lambda -0.5874007E-05 maximum displ.: 0.0106318 α in ANC's #12, #9, #1, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -170.0584406 -0.170058E+03 0.475E-03 2.09 0.0 T 2 -170.0584405 0.595562E-07 0.494E-03 2.09 1.7 T 3 -170.0584407 -0.199511E-06 0.345E-03 2.09 2.5 T 4 -170.0584408 -0.209013E-07 0.219E-03 2.09 3.9 T 5 -170.0584408 -0.468758E-07 0.122E-03 2.09 6.9 T 6 -170.0584408 -0.128456E-07 0.261E-04 2.09 32.4 T 7 -170.0584408 -0.684281E-09 0.190E-04 2.09 44.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -167.8717782 Eh change -0.5005287E-05 Eh gradient norm : 0.0007169 Eh/α predicted -0.2953268E-05 ( -41.00%) displ. norm : 0.1186588 α lambda -0.2188197E-04 maximum displ.: 0.0496443 α in ANC's #12, #9, #30, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -170.0566058 -0.170057E+03 0.291E-02 2.10 0.0 T 2 -170.0565854 0.203654E-04 0.710E-02 2.10 1.0 T 3 -170.0566122 -0.267723E-04 0.106E-02 2.10 1.0 T 4 -170.0566115 0.703283E-06 0.130E-02 2.10 1.0 T 5 -170.0566128 -0.132621E-05 0.476E-03 2.10 1.8 T 6 -170.0566131 -0.304841E-06 0.150E-03 2.10 5.7 T 7 -170.0566131 -0.141562E-07 0.850E-04 2.10 10.0 T 8 -170.0566131 -0.324832E-08 0.414E-04 2.10 20.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.102 sec * total energy : -167.8717433 Eh change 0.3490986E-04 Eh gradient norm : 0.0045206 Eh/α predicted -0.1101152E-04 (-131.54%) displ. norm : 0.0239698 α lambda -0.6016267E-04 maximum displ.: 0.0075014 α in ANC's #45, #12, #36, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -170.0576235 -0.170058E+03 0.143E-02 2.09 0.0 T 2 -170.0576196 0.389481E-05 0.328E-02 2.09 1.0 T 3 -170.0576246 -0.500760E-05 0.551E-03 2.09 1.5 T 4 -170.0576244 0.181883E-06 0.706E-03 2.09 1.2 T 5 -170.0576247 -0.324512E-06 0.139E-03 2.09 6.1 T 6 -170.0576247 -0.217356E-07 0.552E-04 2.09 15.4 T 7 -170.0576247 -0.310339E-08 0.337E-04 2.09 25.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -167.8717843 Eh change -0.4105196E-04 Eh gradient norm : 0.0019335 Eh/α predicted -0.3009898E-04 ( -26.68%) displ. norm : 0.0250524 α lambda -0.1619559E-04 maximum displ.: 0.0082028 α in ANC's #1, #9, #45, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -170.0588800 -0.170059E+03 0.112E-02 2.09 0.0 T 2 -170.0588782 0.182889E-05 0.247E-02 2.09 1.0 T 3 -170.0588806 -0.244189E-05 0.445E-03 2.09 1.9 T 4 -170.0588805 0.804032E-07 0.611E-03 2.09 1.4 T 5 -170.0588807 -0.177307E-06 0.563E-04 2.09 15.1 T 6 -170.0588807 -0.254744E-09 0.418E-04 2.09 20.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.103 sec * total energy : -167.8717930 Eh change -0.8710945E-05 Eh gradient norm : 0.0008071 Eh/α predicted -0.8101199E-05 ( -7.00%) displ. norm : 0.0304093 α lambda -0.3590165E-05 maximum displ.: 0.0128170 α in ANC's #12, #9, #1, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -170.0586599 -0.170059E+03 0.373E-03 2.09 0.0 T 2 -170.0586597 0.201889E-06 0.784E-03 2.09 1.1 T 3 -170.0586600 -0.297299E-06 0.167E-03 2.09 5.1 T 4 -170.0586600 0.104774E-07 0.209E-03 2.09 4.1 T 5 -170.0586600 -0.166247E-07 0.775E-04 2.09 10.9 T 6 -170.0586600 -0.768705E-08 0.106E-04 2.09 79.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.102 sec * total energy : -167.8717973 Eh change -0.4275571E-05 Eh gradient norm : 0.0003577 Eh/α predicted -0.1797126E-05 ( -57.97%) displ. norm : 0.0877004 α lambda -0.6430290E-05 maximum displ.: 0.0347785 α in ANC's #12, #1, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 72 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0275312 Eh -17.2761 kcal/mol total RMSD : 0.9276963 a0 0.4909 Å total power (kW/mol): -1.0039313 (step) -3.3501 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 21.576 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 1.446 sec ( 6.700%) ANC generation ... 0 min, 0.074 sec ( 0.344%) coordinate transformation ... 0 min, 0.008 sec ( 0.036%) single point calculation ... 0 min, 19.925 sec ( 92.346%) optimization log ... 0 min, 0.045 sec ( 0.210%) hessian update ... 0 min, 0.010 sec ( 0.047%) rational function ... 0 min, 0.044 sec ( 0.203%) ================ final structure: ================ 139 xtb: 6.5.1 (b24c23e) N -3.14850357095054 -3.53757262783611 2.63133931480943 C -3.13501140875309 -4.47115804732019 1.52474108401834 C -2.52634034098638 -5.79206306927401 1.98710024553341 N -3.17438682908256 -6.19591949900906 3.23432870744027 C -4.37687408160788 -6.98457355108096 2.98194325490837 C -5.44230806880635 -6.60937874077873 4.01409074470956 N -5.65083292371080 -5.17279185878403 3.98644963475409 Mo -3.83077366669438 -4.31921865804660 4.32814787695883 N -2.31780746801006 -4.92743015179576 5.50255941843299 C -1.40141118877256 -5.79420851706651 4.81472116593695 C -2.22801139587982 -6.88166719531642 4.10911313530427 H -0.65158408077835 -6.25630570927181 5.46246342598451 H -0.85477141634304 -5.20515747900209 4.06709073810957 H -2.77849929163854 -7.41963664889190 4.88590030165278 H -1.59678878272572 -7.58859531551075 3.54890987511711 H -6.35336154103623 -7.17431293960789 3.79229118106561 H -5.09928516634795 -6.95110540028914 5.00787602202842 H -4.76636573358690 -6.73019553627451 1.99327274729152 H -4.16483881733893 -8.06366652445194 3.00738982676585 H -2.57590327546433 -4.10711441852586 0.66399407367538 H -4.16302583822860 -4.65750927226829 1.16730680166345 H -1.46188219328536 -5.63145845652877 2.17435409625544 H -2.62261181917877 -6.56836274029534 1.21435643988306 C -1.21923325930605 -0.93108813346798 -3.30787783182416 C -1.83059152842221 -0.76383410962904 -1.92222305972506 C -2.47364326336505 -2.07457754960042 -1.44192967975850 N -3.09738242114121 -2.06522010557939 -0.13215279994545 C -4.24609950570757 -1.19143503866180 -0.02246388859879 C -4.96881007229126 -1.48822559983684 1.28605469738070 C -4.03443479857474 -1.24376440459299 2.46364943288694 C -2.78346876986921 -2.14406026306509 2.35704682568017 C -1.75808388149818 -1.74066909618539 3.46001945258662 C -1.39174220889744 -0.24510300122537 3.55860757003252 C 0.10696840409295 -0.21158130410498 3.86104596185117 C 0.64278301468470 -1.40068899805302 3.07259588901773 C -0.40496191721267 -2.47899317971825 3.34263365858023 C -2.16899449051539 -1.85761088625575 0.96510723457991 C -10.13236292228060 0.60974429777196 3.68425579010042 C -9.83988976942317 -0.71975688727801 4.37051772974297 C -8.45782228400624 -1.24853142968381 3.98536404376090 N -8.24669102026824 -2.61566666539217 4.42619383268635 C -8.21683181795157 -2.72366117993586 5.87854793848114 C -7.52154542626320 -4.01004107718478 6.32244129817896 C -7.76203754550211 -5.10682946764040 5.29485788605860 C -7.04977023890056 -4.74828799992663 3.96216420008724 C -7.84315381747892 -5.40257645780417 2.78472411531105 C -9.27813130768881 -4.86633599321813 2.61131694130471 C -9.51407399363977 -4.84862129279455 1.10182113509916 C -8.15890953409877 -4.42897723521868 0.54463975635059 C -7.16401016509647 -5.20119815156213 1.41351365768678 C -7.07211693123482 -3.21464524637174 3.81044818612357 C -1.10003558612854 -10.62217493325520 8.62502727665607 C -1.67438153537235 -9.21116472774021 8.65217214603258 C -2.20756581241969 -8.80525175170534 7.26965563219357 N -2.85356426372549 -7.50703663901274 7.17256758132807 C -4.18117913366405 -7.47583948370772 7.77362998049585 C -4.59460918292582 -6.05343959958298 8.14890323935990 C -4.05811292997663 -5.02301944632757 7.16373877699530 C -2.52094359353173 -5.07212158011278 6.94273296000445 C -1.84943177230688 -3.83666187865495 7.60829294000123 C -2.15568562986216 -3.57801248396134 9.10076705119125 C -0.82847135824503 -3.14169691729335 9.74405579771329 C 0.07471346507035 -2.78064114016932 8.56645068592961 C -0.31769761350374 -3.81664913122788 7.51975307061408 C -2.01842035213908 -6.38949543016699 7.57734205687021 H -0.77323241467037 0.00279336043766 -3.64278882036392 H -1.98073000185129 -1.22610649057003 -4.02681985321516 H -0.44579528452714 -1.69639669294352 -3.29415998371484 H -2.58737132841783 0.02247082214487 -1.95284691301132 H -1.05376633405338 -0.45819474931491 -1.21818495041931 H -3.24570953569486 -2.37267975064351 -2.15860713786039 H -1.70842140056876 -2.85858372786435 -1.43382729406237 H -3.96118615336139 -0.12349307236048 -0.03739481685847 H -4.90506049671168 -1.38395107283283 -0.87340204430391 H -5.85348159777480 -0.85377921227619 1.36954596343930 H -5.28348628852584 -2.53187610875928 1.29004770496331 H -3.73690780503848 -0.19374446542891 2.46747860941486 H -4.54071869352444 -1.45682572626631 3.40275463454278 H -2.23377238811849 -2.04991943909934 4.39318087294647 H -1.57158336885828 0.27394083942819 2.61673154525598 H -1.97627920543068 0.25604921418740 4.32928788067762 H 0.56752499184563 0.73287460265593 3.57225576138338 H 0.27845606599706 -0.36794676606232 4.92697002641398 H 0.67539869751899 -1.15591747877625 2.00976830946434 H 1.64126555918973 -1.70189174994632 3.38835745672177 H -0.18021819420771 -2.96433219974380 4.29350541739300 H -0.42002726550174 -3.24823585501383 2.57212976412761 H -1.29155337293581 -2.48308657933967 0.78970081696116 H -1.82483244054254 -0.81170142383364 0.98419030376996 H -9.38173384858477 1.34938139497972 3.95557500030967 H -10.12306283899893 0.49291090878065 2.60268691000163 H -11.10860463630525 0.98391161708533 3.98271210449708 H -9.89718378847440 -0.58611821986635 5.45158005297477 H -10.58834899172079 -1.45968067750094 4.08100894842182 H -7.67913066778204 -0.57119164896819 4.38421192536523 H -8.37831332843732 -1.23969578830657 2.89436816759124 H -9.25435568382053 -2.72427255270334 6.22840913836326 H -7.70083567691444 -1.85890131856620 6.33110754338446 H -6.44892766658564 -3.83088151254346 6.41088035826996 H -7.89877434618119 -4.30665764307818 7.30322494214233 H -7.39020495575741 -6.06388837878867 5.66680159709763 H -8.83433635584646 -5.19940855688698 5.12620654636810 H -7.92082241281725 -6.47509421110345 2.98739670309931 H -10.00827641294578 -5.49539384394719 3.12056626916374 H -9.35092763957159 -3.86017389045882 3.01804136120245 H -9.76598481221110 -5.85016168811985 0.74639924174162 H -10.31672118080552 -4.16977671283786 0.81618384706350 H -8.02521417791142 -3.35375933419969 0.67363160488249 H -8.04673037827355 -4.66077094814057 -0.51433862432853 H -6.21823201699493 -4.66874492648286 1.52673387187796 H -6.95418015086261 -6.16971777300427 0.95525394776916 H -6.14285875680641 -2.81917295806476 4.23738501995802 H -7.08656747877541 -2.95753218760930 2.75194447042036 H -1.86658731928372 -11.34152414705086 8.34447579107204 H -0.71507180436913 -10.89437589476228 9.60510836825351 H -0.28686682101829 -10.68885876104683 7.90521844249929 H -2.47963147718875 -9.16334577512695 9.38854065956580 H -0.89764372504485 -8.50882944130758 8.96177870299998 H -1.37419468453905 -8.80849152063837 6.55837260913485 H -2.93568705733566 -9.55006006152075 6.93279280072571 H -4.24182732096441 -8.11022976541309 8.67107459360039 H -4.88246699183182 -7.89200618132649 7.03741298319431 H -4.23426606846045 -5.81835156855383 9.15232073947197 H -5.68441278344388 -5.99357899357936 8.17956046775124 H -4.49482489915752 -5.18702034712088 6.16138326836953 H -4.34912523661997 -4.02736764668261 7.50559655161955 H -2.21934416882404 -2.97900500531446 7.03374064347006 H -2.54760834375222 -4.46188801710406 9.60034996551657 H -2.90633805559501 -2.79311809660396 9.19519338694217 H -0.96279333349787 -2.31028898243027 10.43459381114434 H -0.38790167917575 -3.97264557587144 10.29806855310640 H 1.13278331861304 -2.81775272407390 8.82341738298206 H -0.16289086655170 -1.77894981454983 8.20539545185596 H 0.10134549327976 -4.78372036665790 7.79984598862077 H 0.02696410593621 -3.56579401505371 6.51806594739208 H -2.00061870720376 -6.26212876020411 8.66907298283324 H -0.99682148779338 -6.61249026078941 7.27296314092390 N -4.20974267163482 -2.82103539773222 5.27661745434651 N -4.40469299688533 -1.90311928053093 5.94441892942007 Bond Distances (Angstroems) --------------------------- N1-C2=1.4479 N1-Mo8=1.9889 N1-C31=1.4664 C2-N1=1.4479 C2-C3=1.5261 C2-H20=1.0890 C2-H21=1.1042 C3-C2=1.5261 C3-N4=1.4624 C3-H22=1.0927 C3-H23=1.0996 N4-C3=1.4624 N4-C5=1.4600 N4-Mo8=2.2692 N4-C11=1.4598 C5-N4=1.4600 C5-C6=1.5301 C5-H18=1.0926 C5-H19=1.1000 C6-C5=1.5301 C6-N7=1.4519 C6-Mo8=2.8179 C6-H16=1.0947 C6-H17=1.1055 N7-C6=1.4519 N7-Mo8=2.0391 N7-C45=1.4621 Mo8-N1=1.9889 Mo8-N4=2.2692 Mo8-C6=2.8179 Mo8-N7=2.0391 Mo8-N9=2.0095 Mo8-H125=2.1342 Mo8-N138=1.8132 N9-Mo8=2.0095 N9-C10=1.4367 N9-C59=1.4616 C10-N9=1.4367 C10-C11=1.5374 C10-H12=1.0933 C10-H13=1.0976 C11-N4=1.4598 C11-C10=1.5374 C11-H14=1.0935 C11-H15=1.1009 H12-C10=1.0933 H13-C10=1.0976 H14-C11=1.0935 H15-C11=1.1009 H16-C6=1.0947 H17-C6=1.1055 H18-C5=1.0926 H19-C5=1.1000 H20-C2=1.0890 H21-C2=1.1042 H22-C3=1.0927 H23-C3=1.0996 C24-C25=1.5237 C24-H66=1.0878 C24-H67=1.0880 C24-H68=1.0882 C25-C24=1.5237 C25-C26=1.5370 C25-H69=1.0918 C25-H70=1.0920 C26-C25=1.5370 C26-N27=1.4507 C26-H71=1.0948 C26-H72=1.0956 N27-C26=1.4507 N27-C28=1.4474 N27-C37=1.4522 C28-N27=1.4474 C28-C29=1.5240 C28-H73=1.1054 C28-H74=1.0933 C29-C28=1.5240 C29-C30=1.5230 C29-H75=1.0919 C29-H76=1.0901 C30-C29=1.5230 C30-C31=1.5449 C30-H77=1.0914 C30-H78=1.0880 C31-N1=1.4664 C31-C30=1.5449 C31-C32=1.5591 C31-C37=1.5483 C32-C31=1.5591 C32-C33=1.5429 C32-C36=1.5459 C32-H79=1.0921 C33-C32=1.5429 C33-C34=1.5293 C33-H80=1.0904 C33-H81=1.0894 C34-C33=1.5293 C34-C35=1.5240 C34-H82=1.0897 C34-H83=1.0909 C35-C34=1.5240 C35-C36=1.5276 C35-H84=1.0911 C35-H85=1.0897 C36-C32=1.5459 C36-C35=1.5276 C36-H86=1.0910 C36-H87=1.0889 C37-N27=1.4522 C37-C31=1.5483 C37-H88=1.0917 C37-H89=1.1012 C38-C39=1.5245 C38-H90=1.0882 C38-H91=1.0879 C38-H92=1.0873 C39-C38=1.5245 C39-C40=1.5291 C39-H93=1.0908 C39-H94=1.0916 C40-C39=1.5291 C40-N41=1.4519 C40-H95=1.1064 C40-H96=1.0939 N41-C40=1.4519 N41-C42=1.4567 N41-C51=1.4552 C42-N41=1.4567 C42-C43=1.5281 C42-H97=1.0949 C42-H98=1.1040 C43-C42=1.5281 C43-C44=1.5221 C43-H99=1.0911 C43-H100=1.0919 C44-C43=1.5221 C44-C45=1.5530 C44-H101=1.0920 C44-H102=1.0894 C45-N7=1.4621 C45-C44=1.5530 C45-C46=1.5633 C45-C51=1.5413 C46-C45=1.5633 C46-C47=1.5417 C46-C50=1.5434 C46-H103=1.0943 C47-C46=1.5417 C47-C48=1.5279 C47-H104=1.0900 C47-H105=1.0877 C48-C47=1.5279 C48-C49=1.5241 C48-H106=1.0922 C48-H107=1.0893 C49-C48=1.5241 C49-C50=1.5301 C49-H108=1.0911 C49-H109=1.0898 C50-C46=1.5434 C50-C49=1.5301 C50-H110=1.0912 C50-H111=1.0918 C51-N41=1.4552 C51-C45=1.5413 C51-H112=1.0964 C51-H113=1.0894 C52-C53=1.5237 C52-H114=1.0880 C52-H115=1.0876 C52-H116=1.0880 C53-C52=1.5237 C53-C54=1.5364 C53-H117=1.0922 C53-H118=1.0920 C54-C53=1.5364 C54-N55=1.4533 C54-H119=1.0956 C54-H120=1.0947 N55-C54=1.4533 N55-C56=1.4577 N55-C65=1.4527 C56-N55=1.4577 C56-C57=1.5281 C56-H121=1.1007 C56-H122=1.0986 C57-C56=1.5281 C57-C58=1.5232 C57-H123=1.0918 C57-H124=1.0919 C58-C57=1.5232 C58-C59=1.5538 C58-H125=1.1056 C58-H126=1.0922 C59-N9=1.4616 C59-C58=1.5538 C59-C60=1.5557 C59-C65=1.5462 C60-C59=1.5557 C60-C61=1.5454 C60-C64=1.5344 C60-H127=1.0966 C61-C60=1.5454 C61-C62=1.5381 C61-H128=1.0883 C61-H129=1.0902 C62-C61=1.5381 C62-C63=1.5274 C62-H130=1.0891 C62-H131=1.0916 C63-C62=1.5274 C63-C64=1.5241 C63-H132=1.0895 C63-H133=1.0910 C64-C60=1.5344 C64-C63=1.5241 C64-H134=1.0905 C64-H135=1.0886 C65-N55=1.4527 C65-C59=1.5462 C65-H136=1.0993 C65-H137=1.0891 H66-C24=1.0878 H67-C24=1.0880 H68-C24=1.0882 H69-C25=1.0918 H70-C25=1.0920 H71-C26=1.0948 H72-C26=1.0956 H73-C28=1.1054 H74-C28=1.0933 H75-C29=1.0919 H76-C29=1.0901 H77-C30=1.0914 H78-C30=1.0880 H79-C32=1.0921 H80-C33=1.0904 H81-C33=1.0894 H82-C34=1.0897 H83-C34=1.0909 H84-C35=1.0911 H85-C35=1.0897 H86-C36=1.0910 H87-C36=1.0889 H88-C37=1.0917 H89-C37=1.1012 H90-C38=1.0882 H91-C38=1.0879 H92-C38=1.0873 H93-C39=1.0908 H94-C39=1.0916 H95-C40=1.1064 H96-C40=1.0939 H97-C42=1.0949 H98-C42=1.1040 H99-C43=1.0911 H100-C43=1.0919 H101-C44=1.0920 H102-C44=1.0894 H103-C46=1.0943 H104-C47=1.0900 H105-C47=1.0877 H106-C48=1.0922 H107-C48=1.0893 H108-C49=1.0911 H109-C49=1.0898 H110-C50=1.0912 H111-C50=1.0918 H112-C51=1.0964 H113-C51=1.0894 H114-C52=1.0880 H115-C52=1.0876 H116-C52=1.0880 H117-C53=1.0922 H118-C53=1.0920 H119-C54=1.0956 H120-C54=1.0947 H121-C56=1.1007 H122-C56=1.0986 H123-C57=1.0918 H124-C57=1.0919 H125-Mo8=2.1342 H125-C58=1.1056 H126-C58=1.0922 H127-C60=1.0966 H128-C61=1.0883 H129-C61=1.0902 H130-C62=1.0891 H131-C62=1.0916 H132-C63=1.0895 H133-C63=1.0910 H134-C64=1.0905 H135-C64=1.0886 H136-C65=1.0993 H137-C65=1.0891 N138-Mo8=1.8132 N138-N139=1.1518 N139-N138=1.1518 C H Rav=1.0929 sigma=0.0048 Rmin=1.0873 Rmax=1.1064 84 C C Rav=1.5356 sigma=0.0114 Rmin=1.5221 Rmax=1.5633 39 N C Rav=1.4548 sigma=0.0068 Rmin=1.4367 Rmax=1.4664 18 N N Rav=1.1518 sigma=0.0000 Rmin=1.1518 Rmax=1.1518 1 Mo H Rav=2.1342 sigma=0.0000 Rmin=2.1342 Rmax=2.1342 1 Mo C Rav=2.8179 sigma=0.0000 Rmin=2.8179 Rmax=2.8179 1 Mo N Rav=2.0240 sigma=0.1458 Rmin=1.8132 Rmax=2.2692 5 selected bond angles (degree) -------------------- Mo8-N1-C2=113.69 C31-N1-C2=117.87 C31-N1-Mo8=128.20 C3-C2-N1=109.28 H20-C2-N1=113.16 H20-C2-C3=108.91 H21-C2-N1=110.34 H21-C2-C3=108.86 H21-C2-H20=106.17 N4-C3-C2=108.70 H22-C3-C2=108.25 H22-C3-N4=109.03 H23-C3-C2=111.30 H23-C3-N4=111.44 H23-C3-H22=108.03 C5-N4-C3=111.51 Mo8-N4-C3=108.11 Mo8-N4-C5=106.97 C11-N4-C3=110.70 C11-N4-C5=112.57 C11-N4-Mo8=106.69 C6-C5-N4=108.93 H18-C5-N4=108.92 H18-C5-C6=107.76 H19-C5-N4=111.54 H19-C5-C6=111.05 H19-C5-H18=108.54 N7-C6-C5=109.26 Mo8-C6-C5= 82.89 Mo8-C6-N7= 43.95 H16-C6-C5=108.44 H16-C6-N7=112.78 H16-C6-Mo8=156.63 H17-C6-C5=108.33 H17-C6-N7=111.56 H17-C6-Mo8= 88.49 H17-C6-H16=106.31 Mo8-N7-C6=106.43 C45-N7-C6=115.15 C45-N7-Mo8=137.33 N4-Mo8-N1= 79.31 C6-Mo8-N1=114.87 C6-Mo8-N4= 55.91 N7-Mo8-N1=109.13 N7-Mo8-N4= 80.28 N7-Mo8-C6= 29.62 N9-Mo8-N1=111.06 N9-Mo8-N4= 79.26 N9-Mo8-C6=104.46 N9-Mo8-N7=130.03 H125-Mo8-N1=177.99 H125-Mo8-N4= 99.66 H125-Mo8-C6= 65.63 H125-Mo8-N7= 72.30 H125-Mo8-N9= 66.99 N138-Mo8-N1=101.14 N138-Mo8-N4=174.83 N138-Mo8-C6=127.61 N138-Mo8-N7=104.30 N138-Mo8-N9= 95.84 N138-Mo8-H125= 79.72 C10-N9-Mo8=112.52 C59-N9-Mo8=120.08 C59-N9-C10=120.04 C11-C10-N9=107.67 H12-C10-N9=114.13 H12-C10-C11=109.98 H13-C10-N9=108.66 H13-C10-C11=109.56 H13-C10-H12=106.79 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=313.46 C3-C2-N1-C31=138.56 H20-C2-N1-Mo8=191.92 H20-C2-N1-C31= 17.02 H21-C2-N1-Mo8= 73.13 H21-C2-N1-C31=258.23 N4-C3-C2-N1= 49.23 N4-C3-C2-H20=173.31 N4-C3-C2-H21=288.66 H22-C3-C2-N1=290.92 H22-C3-C2-H20= 55.00 H22-C3-C2-H21=170.35 H23-C3-C2-N1=172.34 H23-C3-C2-H20=296.42 H23-C3-C2-H21= 51.77 C5-N4-C3-C2= 87.99 C5-N4-C3-H22=205.80 C5-N4-C3-H23=324.97 Mo8-N4-C3-C2=330.67 Mo8-N4-C3-H22= 88.48 Mo8-N4-C3-H23=207.64 C11-N4-C3-C2=214.14 C11-N4-C3-H22=331.96 C11-N4-C3-H23= 91.12 C6-C5-N4-C3=217.61 C6-C5-N4-Mo8=335.62 C6-C5-N4-C11= 92.48 H18-C5-N4-C3=334.90 H18-C5-N4-Mo8= 92.91 H18-C5-N4-C11=209.77 H19-C5-N4-C3= 94.68 H19-C5-N4-Mo8=212.69 H19-C5-N4-C11=329.56 N7-C6-C5-N4= 54.40 N7-C6-C5-H18=296.37 N7-C6-C5-H19=177.62 Mo8-C6-C5-N4= 18.69 Mo8-C6-C5-H18=260.67 Mo8-C6-C5-H19=141.91 H16-C6-C5-N4=177.68 H16-C6-C5-H18= 59.66 H16-C6-C5-H19=300.90 H17-C6-C5-N4=292.67 H17-C6-C5-H18=174.65 H17-C6-C5-H19= 55.89 Mo8-N7-C6-C5=303.45 Mo8-N7-C6-H16=182.78 Mo8-N7-C6-H17= 63.20 C45-N7-C6-C5=133.30 C45-N7-C6-Mo8=189.85 C45-N7-C6-H16= 12.63 C45-N7-C6-H17=253.05 N4-Mo8-N1-C2= 22.74 N4-Mo8-N1-C31=197.01 C6-Mo8-N1-C2=338.48 C6-Mo8-N1-C31=152.74 N7-Mo8-N1-C2=307.06 N7-Mo8-N1-C31=121.32 N9-Mo8-N1-C2= 96.73 N9-Mo8-N1-C31=270.99 H125-Mo8-N1-C2= 82.21 H125-Mo8-N1-C31=256.47 N138-Mo8-N1-C2=197.50 N138-Mo8-N1-C31= 11.76 N1-Mo8-N4-C3= 4.93 N1-Mo8-N4-C5=244.71 N1-Mo8-N4-C11=124.03 C6-Mo8-N4-C3=135.05 C6-Mo8-N4-C5= 14.83 C6-Mo8-N4-C11=254.15 N7-Mo8-N4-C3=116.68 N7-Mo8-N4-C5=356.47 N7-Mo8-N4-C11=235.79 N9-Mo8-N4-C3=250.85 N9-Mo8-N4-C5=130.64 N9-Mo8-N4-C11= 9.95 H125-Mo8-N4-C3=186.69 H125-Mo8-N4-C5= 66.47 H125-Mo8-N4-C11=305.79 N138-Mo8-N4-C3=269.38 N138-Mo8-N4-C5=149.17 N138-Mo8-N4-C11= 28.48 N1-Mo8-N7-C6=106.88 N1-Mo8-N7-C45=273.67 N4-Mo8-N7-C6= 31.86 N4-Mo8-N7-C45=198.66 C6-Mo8-N7-C45=166.79 N9-Mo8-N7-C6=324.87 N9-Mo8-N7-C45=131.66 H125-Mo8-N7-C6=288.37 H125-Mo8-N7-C45= 95.17 N138-Mo8-N7-C6=214.31 N138-Mo8-N7-C45= 21.10 C10-N9-Mo8-N1=307.75 C10-N9-Mo8-N4= 21.77 C10-N9-Mo8-C6= 72.13 C10-N9-Mo8-N7= 89.20 C10-N9-Mo8-H125=127.20 C10-N9-Mo8-N138=203.42 C59-N9-Mo8-N1=157.70 C59-N9-Mo8-N4=231.72 C59-N9-Mo8-C6=282.07 C59-N9-Mo8-N7=299.15 C59-N9-Mo8-H125=337.15 C59-N9-Mo8-N138= 53.37 C11-C10-N9-Mo8=310.81 C11-C10-N9-C59=100.87 H12-C10-N9-Mo8=188.42 H12-C10-N9-C59=338.48 H13-C10-N9-Mo8= 69.39 H13-C10-N9-C59=219.45 CMA Distance (Angstroems) --------------------------- R(CMA): 1.8588 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 310 : : # atomic orbitals 309 : : # shells 195 : : # electrons 315 : : 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 -170.0586600 -0.170059E+03 0.120E-04 2.09 0.0 T 2 -170.0586600 0.246678E-08 0.300E-04 2.09 28.3 T 3 -170.0586600 -0.326446E-08 0.418E-05 2.09 203.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6734747 -18.3262 ... ... ... ... 152 2.0000 -0.3474273 -9.4540 153 2.0000 -0.3436570 -9.3514 154 2.0000 -0.3415681 -9.2945 155 2.0000 -0.3386620 -9.2155 156 2.0000 -0.3270932 -8.9007 157 1.9787 -0.2934001 -7.9838 158 1.0213 -0.2861234 -7.7858 (HOMO) 159 -0.2092559 -5.6941 (LUMO) 160 -0.1926794 -5.2431 161 -0.1655629 -4.5052 162 -0.1410616 -3.8385 163 -0.0524963 -1.4285 ... ... ... 309 2.1374357 58.1626 ------------------------------------------------------------- HL-Gap 0.0768675 Eh 2.0917 eV Fermi-level -0.2687257 Eh -7.3124 eV SCC (total) 0 d, 0 h, 0 min, 0.187 sec SCC setup ... 0 min, 0.004 sec ( 2.092%) Dispersion ... 0 min, 0.004 sec ( 2.319%) classical contributions ... 0 min, 0.000 sec ( 0.200%) integral evaluation ... 0 min, 0.017 sec ( 9.260%) iterations ... 0 min, 0.056 sec ( 29.987%) molecular gradient ... 0 min, 0.102 sec ( 54.851%) printout ... 0 min, 0.002 sec ( 1.263%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.871797296817 Eh :: :: total w/o Gsasa/hb -167.827606457197 Eh :: :: gradient norm 0.000357575383 Eh/a0 :: :: HOMO-LUMO gap 2.091669819057 eV :: ::.................................................:: :: SCC energy -170.058660017518 Eh :: :: -> isotropic ES 0.104354295470 Eh :: :: -> anisotropic ES 0.036535012511 Eh :: :: -> anisotropic XC 0.109168435504 Eh :: :: -> dispersion -0.191635556676 Eh :: :: -> Gsolv -0.054263379626 Eh :: :: -> Gelec -0.010072540007 Eh :: :: -> Gsasa -0.048714719491 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.174043531060 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 : 0.00036 estimated CPU time 146.46 min estimated wall time 12.21 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.01 17.58 22.27 23.27 28.54 29.79 eigval : 33.13 40.31 45.44 49.91 53.44 56.71 eigval : 58.99 59.80 66.66 70.15 74.63 77.12 eigval : 78.58 83.37 87.10 92.92 95.50 103.71 eigval : 108.64 113.66 116.72 120.35 124.37 127.61 eigval : 137.93 151.49 153.80 167.12 173.76 175.89 eigval : 179.60 187.14 188.85 198.59 207.55 222.59 eigval : 226.42 228.42 234.15 239.00 244.30 245.55 eigval : 248.80 253.05 258.57 262.29 274.46 285.90 eigval : 290.75 293.87 299.59 303.84 310.29 310.53 eigval : 329.60 336.03 340.24 347.12 352.21 361.62 eigval : 367.66 374.23 383.21 386.65 392.93 394.68 eigval : 403.55 404.55 411.53 423.12 427.76 432.55 eigval : 444.42 463.98 474.35 484.15 487.45 493.13 eigval : 513.24 515.52 527.00 530.95 532.74 538.48 eigval : 551.92 562.95 566.04 574.20 576.88 591.67 eigval : 595.97 596.82 597.69 614.98 616.30 651.83 eigval : 652.97 656.06 752.22 757.41 769.14 778.28 eigval : 778.81 792.60 796.68 819.50 837.00 840.73 eigval : 844.57 846.04 854.55 862.15 867.43 873.07 eigval : 873.72 876.02 877.69 879.90 900.07 900.83 eigval : 902.83 906.59 910.08 913.99 918.97 920.76 eigval : 925.28 933.69 936.52 938.26 939.54 947.30 eigval : 949.81 952.83 958.79 959.30 965.13 967.73 eigval : 976.29 979.81 981.15 981.53 984.46 988.30 eigval : 991.73 996.19 1001.43 1005.65 1006.19 1012.63 eigval : 1015.03 1015.75 1031.88 1037.13 1047.72 1052.77 eigval : 1055.83 1059.36 1062.03 1063.63 1065.76 1068.70 eigval : 1079.98 1083.11 1086.06 1086.35 1088.12 1090.67 eigval : 1091.52 1096.86 1099.20 1100.80 1103.31 1104.81 eigval : 1107.00 1108.17 1110.61 1111.68 1112.50 1118.30 eigval : 1123.73 1127.01 1128.82 1129.15 1136.94 1138.70 eigval : 1140.47 1143.03 1145.18 1153.37 1156.79 1159.20 eigval : 1164.97 1165.95 1166.58 1167.74 1168.51 1170.70 eigval : 1171.88 1176.72 1179.32 1181.71 1186.78 1202.21 eigval : 1204.33 1205.35 1206.64 1209.41 1213.76 1215.94 eigval : 1219.71 1220.79 1222.98 1223.59 1224.41 1226.87 eigval : 1229.18 1230.59 1234.92 1235.90 1240.86 1250.38 eigval : 1250.86 1252.65 1256.34 1260.02 1261.59 1265.44 eigval : 1265.87 1269.57 1284.19 1285.51 1289.24 1294.79 eigval : 1294.99 1295.90 1297.01 1297.50 1299.11 1300.59 eigval : 1302.15 1303.05 1304.26 1306.53 1308.70 1311.91 eigval : 1312.04 1313.04 1314.25 1315.50 1317.57 1318.30 eigval : 1321.44 1322.10 1322.54 1323.44 1324.11 1325.55 eigval : 1326.89 1334.41 1336.14 1336.74 1342.00 1342.44 eigval : 1343.32 1346.42 1347.14 1349.03 1352.48 1358.06 eigval : 1359.38 1360.63 1363.43 1368.70 1382.56 1410.34 eigval : 1411.85 1411.94 1437.23 1447.02 1453.09 1456.63 eigval : 1461.62 1463.43 1468.17 1470.02 1473.21 1476.66 eigval : 1477.83 1478.81 1481.11 1482.19 1482.50 1482.74 eigval : 1483.13 1485.18 1486.37 1487.53 1488.74 1491.14 eigval : 1491.29 1491.95 1492.78 1493.04 1494.15 1497.28 eigval : 1497.99 1498.93 1499.61 1500.10 1501.17 1501.53 eigval : 1502.04 1504.48 1507.05 1507.58 1508.09 1510.17 eigval : 1512.30 1524.62 2008.02 2779.01 2781.81 2789.19 eigval : 2791.80 2796.14 2808.07 2837.96 2839.31 2852.89 eigval : 2862.42 2868.78 2873.95 2887.14 2891.49 2914.78 eigval : 2921.08 2923.31 2923.72 2925.55 2930.18 2937.33 eigval : 2939.64 2944.81 2945.85 2946.02 2954.88 2959.27 eigval : 2960.20 2961.57 2962.49 2964.59 2964.76 2965.02 eigval : 2966.18 2966.60 2967.39 2968.14 2968.57 2969.77 eigval : 2970.02 2971.73 2973.78 2975.74 2976.69 2977.42 eigval : 2979.46 2980.32 2980.38 2981.06 2983.34 2984.10 eigval : 2985.25 2986.20 2989.48 2991.33 2992.57 2992.60 eigval : 2994.90 2995.76 2997.96 2998.56 2999.48 3000.46 eigval : 3001.32 3002.69 3003.12 3005.24 3005.51 3005.99 eigval : 3008.60 3009.38 3011.99 3014.92 3024.68 3026.78 eigval : 3026.94 3027.06 3029.19 3030.78 3033.23 3035.00 eigval : 3035.64 3035.85 3038.80 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6734741 -18.3262 ... ... ... ... 146 2.0000 -0.4065570 -11.0630 147 2.0000 -0.3995440 -10.8721 148 2.0000 -0.3933299 -10.7031 149 2.0000 -0.3867217 -10.5232 150 2.0000 -0.3865230 -10.5178 151 2.0000 -0.3555663 -9.6755 152 2.0000 -0.3474270 -9.4540 153 2.0000 -0.3436567 -9.3514 154 2.0000 -0.3415679 -9.2945 155 2.0000 -0.3386615 -9.2154 156 2.0000 -0.3270927 -8.9006 157 1.9787 -0.2933996 -7.9838 158 1.0213 -0.2861230 -7.7858 (HOMO) 159 -0.2092552 -5.6941 (LUMO) 160 -0.1926792 -5.2431 161 -0.1655627 -4.5052 162 -0.1410611 -3.8385 163 -0.0524955 -1.4285 164 -0.0181242 -0.4932 165 -0.0044892 -0.1222 166 0.0008252 0.0225 167 0.0110149 0.2997 168 0.0192430 0.5236 169 0.0202344 0.5506 ... ... ... 309 2.1374365 58.1626 ------------------------------------------------------------- HL-Gap 0.0768677 Eh 2.0917 eV Fermi-level -0.2687252 Eh -7.3124 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.267 26.914 7.705 2 6 C 3.895 0.017 20.232 6.394 3 6 C 3.811 -0.001 20.585 6.458 4 7 N 3.514 -0.103 23.259 7.163 5 6 C 3.816 0.001 20.547 6.452 6 6 C 3.975 0.034 19.934 6.343 7 7 N 2.672 -0.323 28.297 7.900 8 42 Mo 5.582 0.330 375.041 39.831 9 7 N 2.681 -0.303 27.800 7.831 10 6 C 3.904 0.029 20.035 6.362 11 6 C 3.822 -0.008 20.705 6.475 12 1 H 0.924 0.024 2.667 2.554 13 1 H 0.924 0.039 2.463 2.454 14 1 H 0.924 0.074 2.039 2.233 15 1 H 0.923 0.025 2.663 2.552 16 1 H 0.924 0.023 2.685 2.563 17 1 H 0.922 0.021 2.712 2.575 18 1 H 0.924 0.058 2.221 2.331 19 1 H 0.923 0.029 2.598 2.520 20 1 H 0.925 0.053 2.283 2.363 21 1 H 0.923 0.030 2.580 2.512 22 1 H 0.924 0.053 2.285 2.364 23 1 H 0.923 0.033 2.543 2.494 24 6 C 3.752 -0.105 22.561 6.773 25 6 C 3.798 -0.060 21.653 6.626 26 6 C 3.752 0.004 20.574 6.468 27 7 N 2.728 -0.195 25.234 7.461 28 6 C 3.761 0.017 20.338 6.429 29 6 C 3.807 -0.057 21.600 6.616 30 6 C 3.812 -0.072 21.872 6.657 31 6 C 3.862 0.085 19.139 6.221 32 6 C 3.869 -0.048 21.386 6.576 33 6 C 3.825 -0.062 21.662 6.623 34 6 C 3.829 -0.058 21.586 6.611 35 6 C 3.826 -0.058 21.589 6.612 36 6 C 3.827 -0.056 21.550 6.606 37 6 C 3.764 0.014 20.386 6.436 38 6 C 3.752 -0.106 22.585 6.777 39 6 C 3.800 -0.060 21.652 6.625 40 6 C 3.760 0.014 20.380 6.436 41 7 N 2.727 -0.199 25.315 7.473 42 6 C 3.760 0.014 20.389 6.437 43 6 C 3.804 -0.061 21.666 6.627 44 6 C 3.808 -0.065 21.749 6.639 45 6 C 3.843 0.087 19.116 6.219 46 6 C 3.864 -0.029 21.057 6.525 47 6 C 3.825 -0.074 21.894 6.658 48 6 C 3.826 -0.056 21.563 6.608 49 6 C 3.824 -0.056 21.554 6.607 50 6 C 3.823 -0.054 21.517 6.601 51 6 C 3.768 -0.004 20.693 6.483 52 6 C 3.752 -0.105 22.576 6.776 53 6 C 3.798 -0.059 21.638 6.623 54 6 C 3.752 0.006 20.533 6.462 55 7 N 2.726 -0.203 25.399 7.485 56 6 C 3.753 0.019 20.305 6.426 57 6 C 3.802 -0.062 21.691 6.631 58 6 C 3.932 -0.070 21.768 6.630 59 6 C 3.897 0.088 19.079 6.209 60 6 C 3.875 -0.036 21.172 6.542 61 6 C 3.818 -0.062 21.679 6.626 62 6 C 3.826 -0.058 21.595 6.613 63 6 C 3.828 -0.058 21.590 6.612 64 6 C 3.831 -0.055 21.536 6.603 65 6 C 3.756 0.015 20.368 6.435 66 1 H 0.925 0.039 2.468 2.457 67 1 H 0.925 0.036 2.499 2.472 68 1 H 0.925 0.036 2.507 2.476 69 1 H 0.924 0.028 2.610 2.526 70 1 H 0.924 0.027 2.627 2.535 71 1 H 0.924 0.035 2.515 2.480 72 1 H 0.924 0.029 2.606 2.525 73 1 H 0.922 0.007 2.948 2.685 74 1 H 0.924 0.032 2.554 2.499 75 1 H 0.924 0.029 2.599 2.521 76 1 H 0.925 0.045 2.385 2.415 77 1 H 0.924 0.031 2.576 2.510 78 1 H 0.925 0.058 2.217 2.329 79 1 H 0.924 0.081 1.965 2.192 80 1 H 0.924 0.031 2.579 2.511 81 1 H 0.925 0.028 2.611 2.527 82 1 H 0.925 0.033 2.542 2.493 83 1 H 0.924 0.033 2.540 2.492 84 1 H 0.924 0.033 2.547 2.496 85 1 H 0.925 0.033 2.549 2.497 86 1 H 0.924 0.031 2.568 2.506 87 1 H 0.925 0.029 2.600 2.522 88 1 H 0.924 0.029 2.604 2.524 89 1 H 0.923 0.013 2.845 2.638 90 1 H 0.925 0.036 2.506 2.476 91 1 H 0.925 0.038 2.474 2.460 92 1 H 0.925 0.043 2.410 2.428 93 1 H 0.924 0.033 2.539 2.492 94 1 H 0.924 0.043 2.411 2.428 95 1 H 0.922 -0.001 3.071 2.741 96 1 H 0.924 0.030 2.581 2.512 97 1 H 0.924 0.033 2.548 2.496 98 1 H 0.923 0.008 2.926 2.675 99 1 H 0.924 0.045 2.389 2.417 100 1 H 0.924 0.029 2.603 2.523 101 1 H 0.924 0.022 2.709 2.574 102 1 H 0.925 0.043 2.408 2.427 103 1 H 0.924 0.017 2.783 2.609 104 1 H 0.925 0.025 2.659 2.550 105 1 H 0.925 0.061 2.190 2.314 106 1 H 0.924 0.032 2.564 2.504 107 1 H 0.925 0.032 2.561 2.503 108 1 H 0.924 0.027 2.629 2.536 109 1 H 0.925 0.031 2.579 2.511 110 1 H 0.924 0.032 2.554 2.499 111 1 H 0.924 0.024 2.674 2.557 112 1 H 0.924 0.080 1.982 2.202 113 1 H 0.925 0.036 2.500 2.473 114 1 H 0.925 0.037 2.489 2.467 115 1 H 0.925 0.041 2.438 2.442 116 1 H 0.925 0.037 2.490 2.468 117 1 H 0.924 0.028 2.620 2.531 118 1 H 0.924 0.029 2.601 2.522 119 1 H 0.924 0.030 2.586 2.515 120 1 H 0.924 0.032 2.560 2.502 121 1 H 0.923 0.017 2.781 2.608 122 1 H 0.923 0.020 2.739 2.588 123 1 H 0.924 0.039 2.462 2.454 124 1 H 0.924 0.037 2.484 2.465 125 1 H 1.304 0.122 1.588 1.968 126 1 H 0.924 0.048 2.346 2.395 127 1 H 0.924 0.051 2.304 2.374 128 1 H 0.925 0.027 2.629 2.536 129 1 H 0.925 0.027 2.624 2.533 130 1 H 0.925 0.033 2.541 2.493 131 1 H 0.924 0.032 2.551 2.498 132 1 H 0.925 0.034 2.528 2.487 133 1 H 0.924 0.033 2.542 2.493 134 1 H 0.924 0.027 2.623 2.533 135 1 H 0.925 0.029 2.602 2.523 136 1 H 0.923 0.015 2.816 2.624 137 1 H 0.925 0.030 2.583 2.513 138 7 N 1.837 -0.071 23.358 7.162 139 7 N 1.040 -0.319 27.432 7.503 Mol. C6AA /au·bohr⁶ : 163405.618832 Mol. C8AA /au·bohr⁸ : 3963667.328803 Mol. α(0) /au : 610.458394 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 3.283 -- 8 Mo 1.074 2 C 1.007 31 C 0.986 2 6 C 3.989 -- 1 N 1.007 3 C 0.984 20 H 0.953 21 H 0.929 3 6 C 3.976 -- 2 C 0.984 4 N 0.977 23 H 0.967 22 H 0.956 4 7 N 3.412 -- 11 C 0.982 5 C 0.982 3 C 0.977 8 Mo 0.327 5 6 C 3.975 -- 4 N 0.982 6 C 0.982 19 H 0.967 18 H 0.958 6 6 C 3.993 -- 7 N 1.012 5 C 0.982 16 H 0.953 17 H 0.928 7 7 N 3.164 -- 6 C 1.012 45 C 0.995 8 Mo 0.913 8 42 Mo 6.235 -- 138 N 1.253 1 N 1.074 9 N 0.928 7 N 0.913 139 N 0.556 4 N 0.327 9 7 N 3.158 -- 10 C 1.020 59 C 0.992 8 Mo 0.928 10 6 C 3.991 -- 9 N 1.020 11 C 0.969 12 H 0.953 13 H 0.939 11 6 C 3.967 -- 4 N 0.982 10 C 0.969 15 H 0.966 14 H 0.947 12 1 H 0.998 -- 10 C 0.953 13 1 H 0.997 -- 10 C 0.939 14 1 H 0.994 -- 11 C 0.947 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.953 17 1 H 0.996 -- 6 C 0.928 18 1 H 0.996 -- 5 C 0.958 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.996 -- 2 C 0.953 21 1 H 0.997 -- 2 C 0.929 22 1 H 0.996 -- 3 C 0.956 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.996 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.991 69 H 0.978 70 H 0.977 26 6 C 3.984 -- 27 N 1.004 25 C 0.991 71 H 0.971 72 H 0.971 27 7 N 3.139 -- 28 C 1.005 26 C 1.004 37 C 1.001 28 6 C 3.988 -- 27 N 1.005 29 C 1.004 74 H 0.973 73 H 0.962 29 6 C 3.997 -- 30 C 1.008 28 C 1.004 75 H 0.975 76 H 0.962 30 6 C 3.993 -- 29 C 1.008 77 H 0.971 31 C 0.963 78 H 0.943 31 6 C 3.980 -- 1 N 0.986 37 C 0.971 30 C 0.963 32 C 0.953 32 6 C 3.986 -- 33 C 0.993 36 C 0.988 31 C 0.953 79 H 0.921 33 6 C 3.997 -- 34 C 1.005 32 C 0.993 81 H 0.981 80 H 0.968 34 6 C 3.997 -- 35 C 1.008 33 C 1.005 83 H 0.980 82 H 0.979 35 6 C 3.997 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.979 36 6 C 3.996 -- 35 C 1.007 32 C 0.988 86 H 0.971 87 H 0.968 37 6 C 3.986 -- 27 N 1.001 31 C 0.971 88 H 0.963 89 H 0.952 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.002 93 H 0.978 94 H 0.977 40 6 C 3.985 -- 41 N 1.003 39 C 1.002 96 H 0.970 95 H 0.963 41 7 N 3.128 -- 40 C 1.003 42 C 1.000 51 C 0.997 42 6 C 3.988 -- 43 C 1.003 41 N 1.000 97 H 0.974 98 H 0.966 43 6 C 3.996 -- 44 C 1.009 42 C 1.003 100 H 0.977 99 H 0.956 44 6 C 3.989 -- 43 C 1.009 102 H 0.973 101 H 0.972 45 C 0.959 45 6 C 3.978 -- 7 N 0.995 51 C 0.969 44 C 0.959 46 C 0.953 46 6 C 3.988 -- 47 C 0.991 50 C 0.991 103 H 0.963 45 C 0.953 47 6 C 3.991 -- 48 C 1.006 46 C 0.991 104 H 0.980 105 H 0.965 48 6 C 3.997 -- 49 C 1.008 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.006 109 H 0.980 108 H 0.978 50 6 C 3.996 -- 49 C 1.006 46 C 0.991 111 H 0.981 110 H 0.954 51 6 C 3.972 -- 41 N 0.997 45 C 0.969 113 H 0.959 112 H 0.904 52 6 C 3.996 -- 53 C 1.018 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.018 54 C 0.992 118 H 0.978 117 H 0.974 54 6 C 3.984 -- 55 N 1.003 53 C 0.992 120 H 0.973 119 H 0.971 55 7 N 3.136 -- 54 C 1.003 65 C 1.000 56 C 0.998 56 6 C 3.988 -- 57 C 1.004 55 N 0.998 122 H 0.968 121 H 0.965 57 6 C 3.995 -- 58 C 1.007 56 C 1.004 124 H 0.974 123 H 0.970 58 6 C 3.985 -- 57 C 1.007 126 H 0.957 59 C 0.956 125 H 0.858 59 6 C 3.981 -- 9 N 0.992 65 C 0.970 58 C 0.956 60 C 0.952 60 6 C 3.983 -- 64 C 0.995 61 C 0.988 59 C 0.952 127 H 0.951 61 6 C 3.996 -- 62 C 1.002 60 C 0.988 129 H 0.983 128 H 0.972 62 6 C 3.997 -- 63 C 1.007 61 C 1.002 131 H 0.982 130 H 0.981 63 6 C 3.997 -- 64 C 1.007 62 C 1.007 133 H 0.980 132 H 0.979 64 6 C 3.997 -- 63 C 1.007 60 C 0.995 134 H 0.975 135 H 0.974 65 6 C 3.985 -- 55 N 1.000 59 C 0.970 136 H 0.957 137 H 0.957 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.999 -- 25 C 0.977 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 0.999 -- 28 C 0.962 74 1 H 0.998 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.975 76 1 H 0.998 -- 29 C 0.962 77 1 H 0.998 -- 30 C 0.971 78 1 H 0.996 -- 30 C 0.943 79 1 H 0.992 -- 32 C 0.921 80 1 H 0.998 -- 33 C 0.968 81 1 H 0.999 -- 33 C 0.981 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.999 -- 34 C 0.980 84 1 H 0.999 -- 35 C 0.979 85 1 H 0.999 -- 35 C 0.979 86 1 H 0.998 -- 36 C 0.971 87 1 H 0.999 -- 36 C 0.968 88 1 H 0.999 -- 37 C 0.963 89 1 H 0.999 -- 37 C 0.952 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 0.999 -- 40 C 0.963 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.999 -- 42 C 0.974 98 1 H 1.000 -- 42 C 0.966 99 1 H 0.998 -- 43 C 0.956 100 1 H 0.998 -- 43 C 0.977 101 1 H 0.999 -- 44 C 0.972 102 1 H 0.997 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.963 104 1 H 0.999 -- 47 C 0.980 105 1 H 0.996 -- 47 C 0.965 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.998 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.978 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.999 -- 50 C 0.954 111 1 H 0.999 -- 50 C 0.981 112 1 H 0.994 -- 51 C 0.904 113 1 H 0.998 -- 51 C 0.959 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.998 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.974 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.999 -- 54 C 0.971 120 1 H 0.999 -- 54 C 0.973 121 1 H 1.000 -- 56 C 0.965 122 1 H 0.999 -- 56 C 0.968 123 1 H 0.997 -- 57 C 0.970 124 1 H 0.998 -- 57 C 0.974 125 1 H 0.985 -- 58 C 0.858 126 1 H 0.997 -- 58 C 0.957 127 1 H 0.997 -- 60 C 0.951 128 1 H 0.999 -- 61 C 0.972 129 1 H 0.999 -- 61 C 0.983 130 1 H 0.999 -- 62 C 0.981 131 1 H 0.999 -- 62 C 0.982 132 1 H 0.998 -- 63 C 0.979 133 1 H 0.999 -- 63 C 0.980 134 1 H 0.999 -- 64 C 0.975 135 1 H 0.999 -- 64 C 0.974 136 1 H 0.999 -- 65 C 0.957 137 1 H 0.999 -- 65 C 0.957 138 7 N 3.479 -- 139 N 2.111 8 Mo 1.253 139 7 N 2.713 -- 138 N 2.111 8 Mo 0.556 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.631 -1.849 -1.044 full: 1.157 -2.764 -1.010 8.037 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -13.314 8.806 38.625 19.930 -19.129 -25.311 q+dip: -37.982 14.039 62.242 24.789 -37.388 -24.260 full: -37.193 12.983 61.581 24.277 -37.809 -24.388 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 847.1702559 center of mass at/Å : -4.0160849 -3.9835006 4.1873705 moments of inertia/u·Å² : 0.8951680E+04 0.1193777E+05 0.1499390E+05 rotational constants/cm⁻¹ : 0.1883181E-02 0.1412126E-02 0.1124299E-02 * 134 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4478687 2 6 C 3 6 C 1.5261215 3 6 C 4 7 N 1.4624102 4 7 N 5 6 C 1.4600170 5 6 C 6 6 C 1.5301142 6 6 C 7 7 N 1.4519053 1 7 N 8 42 Mo 1.9888748 7 7 N 8 42 Mo 2.0391080 (max) 8 42 Mo 9 7 N 2.0095351 9 7 N 10 6 C 1.4367354 4 7 N 11 6 C 1.4598372 10 6 C 11 6 C 1.5374386 10 6 C 12 1 H 1.0933182 10 6 C 13 1 H 1.0976100 11 6 C 14 1 H 1.0935477 11 6 C 15 1 H 1.1009166 6 6 C 16 1 H 1.0946983 6 6 C 17 1 H 1.1054643 5 6 C 18 1 H 1.0926489 5 6 C 19 1 H 1.1000220 2 6 C 20 1 H 1.0890433 2 6 C 21 1 H 1.1042192 3 6 C 22 1 H 1.0926707 3 6 C 23 1 H 1.0995647 24 6 C 25 6 C 1.5237363 25 6 C 26 6 C 1.5369600 26 6 C 27 7 N 1.4507426 27 7 N 28 6 C 1.4474403 28 6 C 29 6 C 1.5240133 29 6 C 30 6 C 1.5230063 1 7 N 31 6 C 1.4664119 33 6 C 34 6 C 1.5292896 34 6 C 35 6 C 1.5240500 35 6 C 36 6 C 1.5275569 27 7 N 37 6 C 1.4522347 38 6 C 39 6 C 1.5244900 39 6 C 40 6 C 1.5290706 40 6 C 41 7 N 1.4518838 41 7 N 42 6 C 1.4566699 42 6 C 43 6 C 1.5281486 43 6 C 44 6 C 1.5220740 7 7 N 45 6 C 1.4621284 46 6 C 47 6 C 1.5416824 47 6 C 48 6 C 1.5279270 48 6 C 49 6 C 1.5241468 49 6 C 50 6 C 1.5300628 41 7 N 51 6 C 1.4551779 45 6 C 51 6 C 1.5412909 52 6 C 53 6 C 1.5236667 53 6 C 54 6 C 1.5363604 54 6 C 55 7 N 1.4533076 55 7 N 56 6 C 1.4576731 56 6 C 57 6 C 1.5280629 57 6 C 58 6 C 1.5232017 9 7 N 59 6 C 1.4616087 61 6 C 62 6 C 1.5380799 62 6 C 63 6 C 1.5273697 60 6 C 64 6 C 1.5344216 63 6 C 64 6 C 1.5240982 55 7 N 65 6 C 1.4526550 24 6 C 66 1 H 1.0877578 24 6 C 67 1 H 1.0880216 24 6 C 68 1 H 1.0881599 25 6 C 69 1 H 1.0917551 25 6 C 70 1 H 1.0920360 26 6 C 71 1 H 1.0947959 26 6 C 72 1 H 1.0955802 28 6 C 73 1 H 1.1053953 28 6 C 74 1 H 1.0933380 29 6 C 75 1 H 1.0918502 29 6 C 76 1 H 1.0900659 30 6 C 77 1 H 1.0913657 30 6 C 78 1 H 1.0879510 32 6 C 79 1 H 1.0921107 33 6 C 80 1 H 1.0903577 33 6 C 81 1 H 1.0893968 34 6 C 82 1 H 1.0897290 34 6 C 83 1 H 1.0908953 35 6 C 84 1 H 1.0911368 35 6 C 85 1 H 1.0896771 36 6 C 86 1 H 1.0909725 36 6 C 87 1 H 1.0888699 37 6 C 88 1 H 1.0917373 37 6 C 89 1 H 1.1012441 38 6 C 90 1 H 1.0881734 38 6 C 91 1 H 1.0879007 38 6 C 92 1 H 1.0872559 (min) 39 6 C 93 1 H 1.0907969 39 6 C 94 1 H 1.0915558 40 6 C 95 1 H 1.1064491 40 6 C 96 1 H 1.0939250 42 6 C 97 1 H 1.0949243 42 6 C 98 1 H 1.1040254 43 6 C 99 1 H 1.0910677 43 6 C 100 1 H 1.0918882 44 6 C 101 1 H 1.0920456 44 6 C 102 1 H 1.0894215 46 6 C 103 1 H 1.0942592 47 6 C 104 1 H 1.0900279 47 6 C 105 1 H 1.0876978 48 6 C 106 1 H 1.0921846 48 6 C 107 1 H 1.0893399 49 6 C 108 1 H 1.0911494 49 6 C 109 1 H 1.0898385 50 6 C 110 1 H 1.0912478 50 6 C 111 1 H 1.0918155 51 6 C 112 1 H 1.0964462 51 6 C 113 1 H 1.0893789 52 6 C 114 1 H 1.0880139 52 6 C 115 1 H 1.0875889 52 6 C 116 1 H 1.0880327 53 6 C 117 1 H 1.0922238 53 6 C 118 1 H 1.0919949 54 6 C 119 1 H 1.0956467 54 6 C 120 1 H 1.0947040 56 6 C 121 1 H 1.1006981 56 6 C 122 1 H 1.0986424 57 6 C 123 1 H 1.0917694 57 6 C 124 1 H 1.0918769 58 6 C 125 1 H 1.1055905 58 6 C 126 1 H 1.0921894 60 6 C 127 1 H 1.0965952 61 6 C 128 1 H 1.0883118 61 6 C 129 1 H 1.0901627 62 6 C 130 1 H 1.0890934 62 6 C 131 1 H 1.0915620 63 6 C 132 1 H 1.0894591 63 6 C 133 1 H 1.0909640 64 6 C 134 1 H 1.0905394 64 6 C 135 1 H 1.0886217 65 6 C 136 1 H 1.0992797 65 6 C 137 1 H 1.0890536 8 42 Mo 138 7 N 1.8132197 138 7 N 139 7 N 1.1517529 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0928971 1.1064491 1.0872559 6 C 6 C 27 1.5291274 1.5416824 1.5220740 6 C 7 N 18 1.4548171 1.4664119 1.4367354 7 N 7 N 1 1.1517529 1.1517529 1.1517529 7 N 42 Mo 4 1.9626844 2.0391080 1.8132197 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.01 17.58 22.27 23.27 28.54 29.79 eigval : 33.13 40.31 45.44 49.91 53.44 56.71 eigval : 58.99 59.80 66.66 70.15 74.63 77.12 eigval : 78.58 83.37 87.10 92.92 95.50 103.71 eigval : 108.64 113.66 116.72 120.35 124.37 127.61 eigval : 137.93 151.49 153.80 167.12 173.76 175.89 eigval : 179.60 187.14 188.85 198.59 207.55 222.59 eigval : 226.42 228.42 234.15 239.00 244.30 245.55 eigval : 248.80 253.05 258.57 262.29 274.46 285.90 eigval : 290.75 293.87 299.59 303.84 310.29 310.53 eigval : 329.60 336.03 340.24 347.12 352.21 361.62 eigval : 367.66 374.23 383.21 386.65 392.93 394.68 eigval : 403.55 404.55 411.53 423.12 427.76 432.55 eigval : 444.42 463.98 474.35 484.15 487.45 493.13 eigval : 513.24 515.52 527.00 530.95 532.74 538.48 eigval : 551.92 562.95 566.04 574.20 576.88 591.67 eigval : 595.97 596.82 597.69 614.98 616.30 651.83 eigval : 652.97 656.06 752.22 757.41 769.14 778.28 eigval : 778.81 792.60 796.68 819.50 837.00 840.73 eigval : 844.57 846.04 854.55 862.15 867.43 873.07 eigval : 873.72 876.02 877.69 879.90 900.07 900.83 eigval : 902.83 906.59 910.08 913.99 918.97 920.76 eigval : 925.28 933.69 936.52 938.26 939.54 947.30 eigval : 949.81 952.83 958.79 959.30 965.13 967.73 eigval : 976.29 979.81 981.15 981.53 984.46 988.30 eigval : 991.73 996.19 1001.43 1005.65 1006.19 1012.63 eigval : 1015.03 1015.75 1031.88 1037.13 1047.72 1052.77 eigval : 1055.83 1059.36 1062.03 1063.63 1065.76 1068.70 eigval : 1079.98 1083.11 1086.06 1086.35 1088.12 1090.67 eigval : 1091.52 1096.86 1099.20 1100.80 1103.31 1104.81 eigval : 1107.00 1108.17 1110.61 1111.68 1112.50 1118.30 eigval : 1123.73 1127.01 1128.82 1129.15 1136.94 1138.70 eigval : 1140.47 1143.03 1145.18 1153.37 1156.79 1159.20 eigval : 1164.97 1165.95 1166.58 1167.74 1168.51 1170.70 eigval : 1171.88 1176.72 1179.32 1181.71 1186.78 1202.21 eigval : 1204.33 1205.35 1206.64 1209.41 1213.76 1215.94 eigval : 1219.71 1220.79 1222.98 1223.59 1224.41 1226.87 eigval : 1229.18 1230.59 1234.92 1235.90 1240.86 1250.38 eigval : 1250.86 1252.65 1256.34 1260.02 1261.59 1265.44 eigval : 1265.87 1269.57 1284.19 1285.51 1289.24 1294.79 eigval : 1294.99 1295.90 1297.01 1297.50 1299.11 1300.59 eigval : 1302.15 1303.05 1304.26 1306.53 1308.70 1311.91 eigval : 1312.04 1313.04 1314.25 1315.50 1317.57 1318.30 eigval : 1321.44 1322.10 1322.54 1323.44 1324.11 1325.55 eigval : 1326.89 1334.41 1336.14 1336.74 1342.00 1342.44 eigval : 1343.32 1346.42 1347.14 1349.03 1352.48 1358.06 eigval : 1359.38 1360.63 1363.43 1368.70 1382.56 1410.34 eigval : 1411.85 1411.94 1437.23 1447.02 1453.09 1456.63 eigval : 1461.62 1463.43 1468.17 1470.02 1473.21 1476.66 eigval : 1477.83 1478.81 1481.11 1482.19 1482.50 1482.74 eigval : 1483.13 1485.18 1486.37 1487.53 1488.74 1491.14 eigval : 1491.29 1491.95 1492.78 1493.04 1494.15 1497.28 eigval : 1497.99 1498.93 1499.61 1500.10 1501.17 1501.53 eigval : 1502.04 1504.48 1507.05 1507.58 1508.09 1510.17 eigval : 1512.30 1524.62 2008.02 2779.01 2781.81 2789.19 eigval : 2791.80 2796.14 2808.07 2837.96 2839.31 2852.89 eigval : 2862.42 2868.78 2873.95 2887.14 2891.49 2914.78 eigval : 2921.08 2923.31 2923.72 2925.55 2930.18 2937.33 eigval : 2939.64 2944.81 2945.85 2946.02 2954.88 2959.27 eigval : 2960.20 2961.57 2962.49 2964.59 2964.76 2965.02 eigval : 2966.18 2966.60 2967.39 2968.14 2968.57 2969.77 eigval : 2970.02 2971.73 2973.78 2975.74 2976.69 2977.42 eigval : 2979.46 2980.32 2980.38 2981.06 2983.34 2984.10 eigval : 2985.25 2986.20 2989.48 2991.33 2992.57 2992.60 eigval : 2994.90 2995.76 2997.96 2998.56 2999.48 3000.46 eigval : 3001.32 3002.69 3003.12 3005.24 3005.51 3005.99 eigval : 3008.60 3009.38 3011.99 3014.92 3024.68 3026.78 eigval : 3026.94 3027.06 3029.19 3030.78 3033.23 3035.00 eigval : 3035.64 3035.85 3038.80 reduced masses (amu) 1: 17.49 2: 20.48 3: 11.19 4: 12.32 5: 15.01 6: 17.32 7: 11.24 8: 10.44 9: 9.98 10: 10.69 11: 10.80 12: 9.45 13: 12.79 14: 10.58 15: 11.70 16: 11.24 17: 10.09 18: 9.18 19: 6.62 20: 9.89 21: 10.86 22: 10.01 23: 11.13 24: 10.28 25: 11.90 26: 10.25 27: 9.10 28: 8.98 29: 13.25 30: 9.68 31: 13.64 32: 11.26 33: 15.31 34: 11.97 35: 12.47 36: 17.08 37: 12.35 38: 11.52 39: 12.17 40: 15.45 41: 9.52 42: 14.28 43: 28.68 44: 16.07 45: 19.98 46: 12.82 47: 8.38 48: 10.02 49: 12.02 50: 13.98 51: 13.67 52: 17.35 53: 8.50 54: 9.23 55: 11.92 56: 9.95 57: 5.56 58: 10.26 59: 12.18 60: 11.70 61: 13.05 62: 9.81 63: 10.35 64: 11.49 65: 10.39 66: 10.03 67: 9.31 68: 10.63 69: 9.06 70: 9.21 71: 10.64 72: 10.59 73: 9.83 74: 11.13 75: 9.68 76: 11.00 77: 8.62 78: 10.86 79: 10.41 80: 10.07 81: 14.06 82: 9.57 83: 9.97 84: 9.04 85: 10.18 86: 9.13 87: 8.65 88: 9.63 89: 8.75 90: 18.76 91: 9.86 92: 8.69 93: 9.34 94: 8.93 95: 9.31 96: 9.85 97: 9.71 98: 9.35 99: 9.22 100: 9.10 101: 9.44 102: 25.77 103: 14.74 104: 8.64 105: 13.88 106: 9.07 107: 9.64 108: 8.88 109: 8.79 110: 9.00 111: 7.81 112: 8.07 113: 7.82 114: 2.16 115: 2.11 116: 2.15 117: 7.66 118: 5.08 119: 6.60 120: 7.00 121: 6.18 122: 7.35 123: 6.68 124: 6.30 125: 7.22 126: 6.64 127: 6.00 128: 5.91 129: 6.26 130: 6.91 131: 3.32 132: 3.45 133: 3.32 134: 6.11 135: 6.86 136: 7.15 137: 6.88 138: 7.17 139: 6.87 140: 7.14 141: 7.32 142: 7.42 143: 7.38 144: 7.89 145: 6.55 146: 6.52 147: 5.29 148: 7.43 149: 6.42 150: 7.88 151: 7.84 152: 8.09 153: 7.59 154: 8.33 155: 6.86 156: 7.15 157: 7.64 158: 7.16 159: 6.13 160: 6.74 161: 6.90 162: 6.45 163: 6.33 164: 7.17 165: 6.48 166: 7.76 167: 7.55 168: 8.18 169: 5.63 170: 7.66 171: 7.73 172: 4.95 173: 8.37 174: 8.33 175: 8.55 176: 7.01 177: 8.51 178: 8.79 179: 6.11 180: 6.98 181: 8.54 182: 6.68 183: 5.01 184: 6.37 185: 7.05 186: 7.23 187: 5.41 188: 7.33 189: 6.31 190: 7.57 191: 7.49 192: 7.49 193: 6.23 194: 6.49 195: 7.53 196: 7.35 197: 9.46 198: 5.92 199: 9.09 200: 9.25 201: 6.89 202: 6.82 203: 6.99 204: 8.46 205: 4.16 206: 6.80 207: 6.80 208: 7.01 209: 5.91 210: 5.58 211: 5.44 212: 7.67 213: 5.08 214: 8.56 215: 8.28 216: 7.07 217: 7.52 218: 5.19 219: 4.66 220: 7.62 221: 6.15 222: 4.37 223: 5.23 224: 5.74 225: 4.67 226: 4.11 227: 4.95 228: 4.60 229: 4.90 230: 5.24 231: 4.72 232: 3.53 233: 3.97 234: 5.23 235: 4.85 236: 4.94 237: 5.44 238: 5.38 239: 3.14 240: 3.65 241: 3.55 242: 3.76 243: 3.87 244: 3.27 245: 3.84 246: 3.86 247: 3.74 248: 3.67 249: 3.81 250: 4.29 251: 4.42 252: 4.10 253: 4.54 254: 4.39 255: 4.11 256: 4.45 257: 4.06 258: 4.86 259: 4.44 260: 4.56 261: 4.74 262: 4.15 263: 3.98 264: 3.56 265: 4.41 266: 4.03 267: 4.07 268: 4.08 269: 4.31 270: 4.16 271: 4.65 272: 4.66 273: 4.86 274: 4.86 275: 4.19 276: 4.02 277: 4.35 278: 3.81 279: 4.08 280: 4.05 281: 4.50 282: 4.02 283: 4.15 284: 4.53 285: 4.37 286: 3.83 287: 4.28 288: 3.13 289: 3.13 290: 3.13 291: 1.84 292: 1.93 293: 1.93 294: 1.90 295: 1.89 296: 1.92 297: 1.93 298: 1.88 299: 1.87 300: 1.89 301: 1.90 302: 1.86 303: 1.88 304: 1.92 305: 1.93 306: 1.93 307: 1.92 308: 1.96 309: 1.92 310: 1.98 311: 1.96 312: 1.87 313: 1.93 314: 1.86 315: 1.93 316: 1.84 317: 1.80 318: 1.91 319: 1.53 320: 1.57 321: 1.79 322: 1.72 323: 1.70 324: 1.92 325: 1.68 326: 1.88 327: 1.97 328: 1.91 329: 1.60 330: 1.92 331: 1.97 332: 1.80 333: 14.00 334: 1.74 335: 1.71 336: 1.71 337: 1.73 338: 1.71 339: 1.76 340: 1.72 341: 1.90 342: 1.70 343: 1.74 344: 1.72 345: 1.74 346: 1.81 347: 1.50 348: 1.76 349: 1.76 350: 1.82 351: 1.77 352: 1.83 353: 1.65 354: 1.64 355: 1.55 356: 1.58 357: 1.63 358: 1.63 359: 1.69 360: 1.94 361: 1.75 362: 1.80 363: 1.75 364: 1.76 365: 1.83 366: 1.72 367: 1.69 368: 1.97 369: 1.80 370: 1.87 371: 1.97 372: 1.86 373: 1.86 374: 1.71 375: 1.97 376: 1.76 377: 1.52 378: 1.85 379: 1.89 380: 1.92 381: 1.89 382: 1.96 383: 1.51 384: 1.89 385: 1.51 386: 1.49 387: 1.79 388: 1.75 389: 1.67 390: 1.52 391: 1.82 392: 1.61 393: 1.59 394: 1.59 395: 1.69 396: 1.67 397: 1.59 398: 1.68 399: 1.64 400: 1.62 401: 1.63 402: 1.68 403: 1.70 404: 1.62 405: 1.55 406: 1.67 407: 1.94 408: 1.95 409: 1.95 410: 1.96 411: 1.90 412: 1.74 413: 1.26 414: 1.72 415: 1.68 416: 1.30 417: 1.46 IR intensities (km·mol⁻¹) 1: 0.27 2: 0.37 3: 0.08 4: 0.22 5: 0.34 6: 0.07 7: 0.27 8: 0.45 9: 1.10 10: 0.01 11: 0.21 12: 0.00 13: 0.41 14: 0.53 15: 0.36 16: 0.10 17: 0.73 18: 0.38 19: 0.01 20: 1.36 21: 3.37 22: 0.94 23: 0.43 24: 2.49 25: 0.69 26: 0.21 27: 4.36 28: 1.20 29: 3.93 30: 0.58 31: 0.99 32: 1.16 33: 5.84 34: 8.76 35: 11.91 36: 0.70 37: 3.00 38: 1.23 39: 1.14 40: 5.55 41: 1.84 42: 0.31 43: 8.87 44: 4.67 45: 1.10 46: 4.99 47: 0.44 48: 2.26 49: 2.12 50: 5.41 51: 1.92 52: 4.21 53: 2.27 54: 7.50 55: 3.28 56: 2.71 57: 1.31 58: 2.34 59: 4.22 60: 9.80 61: 11.37 62: 4.55 63: 1.62 64: 14.09 65: 6.61 66: 2.57 67: 1.23 68: 10.69 69: 4.54 70: 0.54 71: 21.39 72: 7.89 73: 2.23 74: 22.06 75: 3.68 76: 6.53 77: 9.09 78: 2.61 79: 1.70 80: 2.11 81: 21.40 82: 18.00 83: 7.94 84: 4.93 85: 2.24 86: 4.18 87: 0.88 88: 8.78 89: 0.69 90: 2.72 91: 5.17 92: 4.45 93: 9.48 94: 14.35 95: 6.49 96: 14.65 97: 0.69 98: 24.28 99: 12.90 100: 5.51 101: 7.69 102: 7.32 103: 2.21 104: 1.24 105: 7.97 106: 2.66 107: 9.48 108: 9.32 109: 13.32 110: 1.99 111: 1.94 112: 25.31 113: 22.54 114: 18.14 115: 7.44 116: 10.73 117: 17.27 118: 15.19 119: 4.15 120: 20.08 121: 20.34 122: 21.73 123: 6.21 124: 14.79 125: 19.93 126: 7.05 127: 0.90 128: 16.27 129: 7.46 130: 10.16 131: 0.63 132: 0.82 133: 1.90 134: 1.98 135: 5.58 136: 4.74 137: 7.88 138: 22.59 139: 4.93 140: 2.49 141: 9.06 142: 29.64 143: 9.19 144: 10.13 145: 5.29 146: 9.67 147: 2.98 148: 8.55 149: 11.23 150: 12.67 151: 8.99 152: 7.90 153: 6.42 154: 3.20 155: 0.39 156: 3.64 157: 6.43 158: 2.82 159: 1.73 160: 12.57 161: 27.49 162: 14.89 163: 3.01 164: 40.69 165: 2.41 166: 4.11 167: 19.58 168: 17.58 169: 9.21 170: 7.54 171: 14.18 172: 11.16 173: 24.52 174: 20.05 175: 8.94 176: 8.34 177: 3.97 178: 0.55 179: 5.00 180: 3.22 181: 0.87 182: 14.91 183: 6.11 184: 18.40 185: 3.89 186: 0.88 187: 7.77 188: 17.19 189: 20.40 190: 12.97 191: 20.21 192: 4.37 193: 7.15 194: 23.15 195: 40.25 196: 9.71 197: 2.45 198: 31.27 199: 10.81 200: 13.21 201: 6.53 202: 10.42 203: 9.30 204: 8.25 205: 0.54 206: 4.00 207: 9.67 208: 16.82 209: 5.65 210: 8.09 211: 3.12 212: 6.66 213: 6.71 214: 34.15 215: 66.41 216: 4.78 217: 3.57 218: 19.61 219: 21.35 220: 5.70 221: 7.16 222: 3.29 223: 3.53 224: 6.73 225: 0.49 226: 5.02 227: 2.66 228: 2.20 229: 5.16 230: 7.57 231: 29.49 232: 35.93 233: 1.02 234: 5.35 235: 12.72 236: 11.51 237: 11.22 238: 25.33 239: 0.65 240: 0.91 241: 9.51 242: 16.48 243: 4.10 244: 1.30 245: 11.59 246: 10.47 247: 4.39 248: 25.39 249: 4.07 250: 22.84 251: 12.40 252: 3.58 253: 19.90 254: 24.35 255: 10.54 256: 11.83 257: 18.99 258: 13.78 259: 8.86 260: 16.54 261: 4.76 262: 27.49 263: 3.44 264: 6.98 265: 2.15 266: 4.37 267: 3.63 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21.01 364: 56.96 365: 18.13 366: 9.83 367: 52.00 368: 73.00 369: 59.51 370: 0.07 371: 77.55 372: 2.12 373:139.24 374: 29.72 375:107.29 376: 67.19 377: 31.41 378: 23.07 379: 5.97 380:102.16 381: 13.00 382: 41.24 383: 36.62 384: 16.92 385: 72.60 386: 43.68 387:163.32 388:286.22 389: 63.98 390: 20.20 391: 49.73 392: 77.88 393: 68.69 394: 4.18 395: 48.47 396:105.75 397:181.95 398:199.40 399: 86.04 400: 34.53 401: 26.83 402: 90.02 403:126.68 404: 92.82 405: 47.99 406: 20.76 407: 71.55 408: 75.94 409: 66.03 410: 64.72 411: 64.18 412: 64.42 413: 53.17 414: 7.57 415: 12.61 416: 59.95 417: 33.71 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: 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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: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 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 411 : : # 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 9.01 -2.45030 ( 0.11%) -1.56420 ( 99.89%) -1.56513 2 17.58 -2.05448 ( 1.50%) -1.36624 ( 98.50%) -1.37659 3 22.27 -1.91435 ( 3.79%) -1.29613 ( 96.21%) -1.31954 4 23.27 -1.88831 ( 4.48%) -1.28310 ( 95.52%) -1.31023 5 28.54 -1.76765 ( 9.59%) -1.22269 ( 90.41%) -1.27496 6 29.79 -1.74213 ( 11.20%) -1.20991 ( 88.80%) -1.26950 7 33.13 -1.67934 ( 16.16%) -1.17846 ( 83.84%) -1.25941 8 40.31 -1.56346 ( 29.69%) -1.12037 ( 70.31%) -1.25195 9 45.44 -1.49274 ( 40.55%) -1.08488 ( 59.45%) -1.25026 10 49.91 -1.43738 ( 49.82%) -1.05709 ( 50.18%) -1.24654 11 53.44 -1.39705 ( 56.62%) -1.03682 ( 43.38%) -1.24078 12 56.71 -1.36211 ( 62.33%) -1.01924 ( 37.67%) -1.23296 13 58.99 -1.33888 ( 65.96%) -1.00755 ( 34.04%) -1.22610 14 59.80 -1.33083 ( 67.18%) -1.00350 ( 32.82%) -1.22339 15 66.66 -1.26700 ( 75.96%) -0.97134 ( 24.04%) -1.19593 16 70.15 -1.23708 ( 79.48%) -0.95624 ( 20.52%) -1.17946 17 74.63 -1.20077 ( 83.23%) -0.93790 ( 16.77%) -1.15669 18 77.12 -1.18152 ( 84.98%) -0.92817 ( 15.02%) -1.14348 19 78.58 -1.17056 ( 85.92%) -0.92262 ( 14.08%) -1.13564 20 83.37 -1.13592 ( 88.55%) -0.90508 ( 11.45%) -1.10947 21 87.10 -1.11036 ( 90.20%) -0.89212 ( 9.80%) -1.08898 22 92.92 -1.07266 ( 92.26%) -0.87297 ( 7.74%) -1.05721 23 95.50 -1.05667 ( 93.01%) -0.86484 ( 6.99%) -1.04327 24 103.71 -1.00873 ( 94.88%) -0.84040 ( 5.12%) -1.00010 25 108.64 -0.98185 ( 95.71%) -0.82667 ( 4.29%) -0.97518 26 113.66 -0.95572 ( 96.39%) -0.81329 ( 3.61%) -0.95058 27 116.72 -0.94036 ( 96.74%) -0.80541 ( 3.26%) -0.93596 28 120.35 -0.92270 ( 97.11%) -0.79634 ( 2.89%) -0.91905 29 124.37 -0.90377 ( 97.45%) -0.78659 ( 2.55%) -0.90078 30 127.61 -0.88902 ( 97.70%) -0.77899 ( 2.30%) -0.88649 31 137.93 -0.84448 ( 98.30%) -0.75595 ( 1.70%) -0.84298 32 151.49 -0.79112 ( 98.83%) -0.72817 ( 1.17%) -0.79038 33 153.80 -0.78255 ( 98.90%) -0.72368 ( 1.10%) -0.78189 34 167.12 -0.73572 ( 99.21%) -0.69907 ( 0.79%) -0.73542 35 173.76 -0.71389 ( 99.32%) -0.68753 ( 0.68%) -0.71371 36 175.89 -0.70710 ( 99.35%) -0.68393 ( 0.65%) -0.70695 37 179.60 -0.69545 ( 99.40%) -0.67774 ( 0.60%) -0.69534 38 187.14 -0.67261 ( 99.49%) -0.66555 ( 0.51%) -0.67257 39 188.85 -0.66759 ( 99.51%) -0.66287 ( 0.49%) -0.66757 40 198.59 -0.63988 ( 99.60%) -0.64797 ( 0.40%) -0.63991 41 207.55 -0.61572 ( 99.66%) -0.63489 ( 0.34%) -0.61578 42 222.59 -0.57778 ( 99.75%) -0.61416 ( 0.25%) -0.57787 43 226.42 -0.56862 ( 99.76%) -0.60912 ( 0.24%) -0.56872 44 228.42 -0.56390 ( 99.77%) -0.60651 ( 0.23%) -0.56399 45 234.15 -0.55066 ( 99.79%) -0.59917 ( 0.21%) -0.55076 46 239.00 -0.53975 ( 99.81%) -0.59310 ( 0.19%) -0.53985 47 244.30 -0.52812 ( 99.82%) -0.58659 ( 0.18%) -0.52822 48 245.55 -0.52543 ( 99.83%) -0.58509 ( 0.17%) -0.52553 49 248.80 -0.51850 ( 99.84%) -0.58119 ( 0.16%) -0.51860 50 253.05 -0.50961 ( 99.85%) -0.57617 ( 0.15%) -0.50971 51 258.57 -0.49832 ( 99.86%) -0.56978 ( 0.14%) -0.49842 52 262.29 -0.49090 ( 99.87%) -0.56555 ( 0.13%) -0.49100 53 274.46 -0.46748 ( 99.89%) -0.55211 ( 0.11%) -0.46757 54 285.90 -0.44666 ( 99.91%) -0.54001 ( 0.09%) -0.44674 55 290.75 -0.43816 ( 99.91%) -0.53503 ( 0.09%) -0.43824 56 293.87 -0.43279 ( 99.92%) -0.53187 ( 0.08%) -0.43287 57 299.59 -0.42313 ( 99.92%) -0.52616 ( 0.08%) -0.42321 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.644E+27 34842.891 212.997 220.322 ROT 0.967E+08 888.752 2.981 39.521 INT 0.623E+35 35731.644 215.978 259.843 TR 0.239E+29 1481.254 4.968 46.066 TOT 37212.8978 220.9460 305.9091 1279.9238 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.593025E-01 0.130410E+01 0.145347E+00 0.115876E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -166.713041610926 Eh :: ::.................................................:: :: total energy -167.871797291085 Eh :: :: zero point energy 1.244800449823 Eh :: :: G(RRHO) w/o ZPVE -0.086044769664 Eh :: :: G(RRHO) contrib. 1.158755680159 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -167.871797291085 Eh | | TOTAL ENTHALPY -166.567694313911 Eh | | TOTAL FREE ENERGY -166.713041610926 Eh | | GRADIENT NORM 0.000357901146 Eh/α | | HOMO-LUMO GAP 2.091677369381 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 413 13 is not symmetric: -1.189898E-02 -6.386585E-04 -1- hessian_numhess: Hessian element 13 413 is not symmetric: -6.386585E-04 -1.189898E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:26.157 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 22.033 sec * cpu-time: 0 d, 0 h, 15 min, 41.909 sec * ratio c/w: 11.482 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.441 sec * cpu-time: 0 d, 0 h, 0 min, 5.285 sec * ratio c/w: 11.989 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 21.779 sec * cpu-time: 0 d, 0 h, 4 min, 13.907 sec * ratio c/w: 11.659 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 59.359 sec * cpu-time: 0 d, 0 h, 11 min, 20.021 sec * ratio c/w: 11.456 speedup