----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:34.795 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 314 : : # atomic orbitals 313 : : # shells 187 : : # electrons 315 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -170.2844929 -0.170284E+03 0.603E-05 1.77 0.0 T 2 -170.2844929 0.255710E-09 0.128E-04 1.77 70.1 T 3 -170.2844929 -0.346802E-09 0.302E-05 1.77 296.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7160501 -19.4847 ... ... ... ... 152 2.0000 -0.3986739 -10.8485 153 2.0000 -0.3978490 -10.8260 154 2.0000 -0.3956002 -10.7648 155 2.0000 -0.3938840 -10.7181 156 2.0000 -0.3873598 -10.5406 157 2.0000 -0.3798903 -10.3373 158 1.0000 -0.3592983 -9.7770 (HOMO) 159 -0.2943655 -8.0101 (LUMO) 160 -0.2714829 -7.3874 161 -0.2389796 -6.5030 162 -0.2386984 -6.4953 163 -0.2384188 -6.4877 ... ... ... 313 1.4472871 39.3827 ------------------------------------------------------------- HL-Gap 0.0649329 Eh 1.7669 eV Fermi-level -0.3482130 Eh -9.4754 eV SCC (total) 0 d, 0 h, 0 min, 0.128 sec SCC setup ... 0 min, 0.003 sec ( 2.456%) Dispersion ... 0 min, 0.003 sec ( 2.053%) classical contributions ... 0 min, 0.000 sec ( 0.324%) integral evaluation ... 0 min, 0.012 sec ( 9.673%) iterations ... 0 min, 0.041 sec ( 32.044%) molecular gradient ... 0 min, 0.067 sec ( 52.639%) printout ... 0 min, 0.001 sec ( 0.793%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.715492756978 Eh :: :: total w/o Gsasa/hb -167.657916105143 Eh :: :: gradient norm 0.086548954726 Eh/a0 :: :: HOMO-LUMO gap 1.766912949504 eV :: ::.................................................:: :: SCC energy -170.284492898694 Eh :: :: -> isotropic ES 0.109109102200 Eh :: :: -> anisotropic ES 0.016010449908 Eh :: :: -> anisotropic XC 0.115827289759 Eh :: :: -> dispersion -0.168067180530 Eh :: :: -> Gsolv -0.100315763915 Eh :: :: -> Gelec -0.042739112080 Eh :: :: -> Gsasa -0.062100531707 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.562561087256 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999993668524 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 375 : : ANC micro-cycles 20 : : degrees of freedom 369 : :.................................................: : 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 1.0012029404981693E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010024 0.010041 0.010102 0.010151 0.010180 0.010268 0.010362 0.010377 0.010406 0.010439 0.010529 Highest eigenvalues 1.932088 1.932464 1.945667 1.946615 1.946636 2.113393 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -170.2844929 -0.170284E+03 0.237E-05 1.77 0.0 T 2 -170.2844929 0.474643E-11 0.366E-05 1.77 244.6 T 3 -170.2844929 -0.102034E-10 0.119E-05 1.77 751.3 T SCC iter. ... 0 min, 0.040 sec gradient ... 0 min, 0.069 sec * total energy : -167.7154928 Eh change -0.1182343E-10 Eh gradient norm : 0.0865488 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3775044 α lambda -0.2251487E-01 maximum displ.: 0.1189914 α in ANC's #85, #219, #213, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -170.4262646 -0.170426E+03 0.187E-01 1.98 0.0 T 2 -170.4256393 0.625254E-03 0.280E-01 1.96 1.0 T 3 -170.4265827 -0.943395E-03 0.712E-02 1.97 1.0 T 4 -170.4265688 0.138700E-04 0.552E-02 1.97 1.0 T 5 -170.4266013 -0.324580E-04 0.276E-02 1.97 1.0 T 6 -170.4266097 -0.841518E-05 0.595E-03 1.97 1.5 T 7 -170.4266102 -0.429431E-06 0.329E-03 1.97 2.7 T 8 -170.4266101 0.518958E-08 0.208E-03 1.97 4.3 T 9 -170.4266103 -0.133182E-06 0.125E-03 1.97 7.2 T 10 -170.4266104 -0.731600E-07 0.443E-04 1.97 20.2 T 11 -170.4266104 -0.391748E-08 0.321E-04 1.97 27.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.067 sec * total energy : -167.7308669 Eh change -0.1537413E-01 Eh gradient norm : 0.0320754 Eh/α predicted -0.1286296E-01 ( -16.33%) displ. norm : 0.3708619 α lambda -0.6611654E-02 maximum displ.: 0.1293874 α in ANC's #85, #88, #97, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -170.4989912 -0.170499E+03 0.171E-01 2.14 0.0 T 2 -170.4988385 0.152672E-03 0.243E-01 2.12 1.0 T 3 -170.4991536 -0.315071E-03 0.584E-02 2.12 1.0 T 4 -170.4991497 0.390615E-05 0.441E-02 2.12 1.0 T 5 -170.4991688 -0.190596E-04 0.150E-02 2.12 1.0 T 6 -170.4991708 -0.205421E-05 0.488E-03 2.12 1.8 T 7 -170.4991711 -0.229014E-06 0.283E-03 2.12 3.2 T 8 -170.4991714 -0.302559E-06 0.178E-03 2.12 5.0 T 9 -170.4991714 -0.870279E-07 0.788E-04 2.12 11.3 T 10 -170.4991714 -0.629362E-08 0.320E-04 2.12 28.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.067 sec * total energy : -167.7345152 Eh change -0.3648340E-02 Eh gradient norm : 0.0137695 Eh/α predicted -0.3762978E-02 ( 3.14%) displ. norm : 0.3502801 α lambda -0.2162470E-02 maximum displ.: 0.1090855 α in ANC's #48, #14, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -170.5122502 -0.170512E+03 0.203E-01 2.15 0.0 T 2 -170.5120156 0.234578E-03 0.304E-01 2.16 1.0 T 3 -170.5126061 -0.590507E-03 0.744E-02 2.15 1.0 T 4 -170.5125946 0.115229E-04 0.711E-02 2.16 1.0 T 5 -170.5126296 -0.349917E-04 0.216E-02 2.16 1.0 T 6 -170.5126351 -0.548598E-05 0.584E-03 2.16 1.5 T 7 -170.5126350 0.135464E-06 0.537E-03 2.16 1.7 T 8 -170.5126354 -0.465328E-06 0.253E-03 2.16 3.5 T 9 -170.5126355 -0.897728E-07 0.966E-04 2.16 9.3 T 10 -170.5126355 -0.317365E-08 0.619E-04 2.16 14.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.067 sec * total energy : -167.7342032 Eh change 0.3120506E-03 Eh gradient norm : 0.0230879 Eh/α predicted -0.1213900E-02 (-489.01%) displ. norm : 0.2048482 α lambda -0.2645250E-02 maximum displ.: 0.0718437 α in ANC's #48, #19, #24, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -170.5056152 -0.170506E+03 0.145E-01 2.14 0.0 T 2 -170.5050805 0.534695E-03 0.216E-01 2.15 1.0 T 3 -170.5058710 -0.790500E-03 0.550E-02 2.14 1.0 T 4 -170.5058775 -0.654421E-05 0.673E-02 2.15 1.0 T 5 -170.5058957 -0.181951E-04 0.885E-03 2.14 1.0 T 6 -170.5058961 -0.435826E-06 0.529E-03 2.14 1.7 T 7 -170.5058961 0.388611E-07 0.235E-03 2.14 3.8 T 8 -170.5058962 -0.118063E-06 0.142E-03 2.14 6.3 T 9 -170.5058962 -0.362101E-07 0.494E-04 2.14 18.1 T 10 -170.5058963 -0.336337E-08 0.233E-04 2.14 38.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.068 sec * total energy : -167.7356831 Eh change -0.1479959E-02 Eh gradient norm : 0.0065842 Eh/α predicted -0.1378130E-02 ( -6.88%) displ. norm : 0.2111915 α lambda -0.4735772E-03 maximum displ.: 0.0695752 α in ANC's #21, #13, #27, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -170.5012819 -0.170501E+03 0.394E-02 2.13 0.0 T 2 -170.5012810 0.833708E-06 0.427E-02 2.13 1.0 T 3 -170.5012968 -0.157952E-04 0.196E-02 2.13 1.0 T 4 -170.5012967 0.122067E-06 0.154E-02 2.13 1.0 T 5 -170.5012988 -0.208717E-05 0.583E-03 2.13 1.5 T 6 -170.5012990 -0.218612E-06 0.230E-03 2.13 3.9 T 7 -170.5012990 -0.235553E-07 0.193E-03 2.13 4.6 T 8 -170.5012991 -0.299756E-07 0.758E-04 2.13 11.8 T 9 -170.5012991 -0.117576E-07 0.264E-04 2.13 33.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -167.7360613 Eh change -0.3782111E-03 Eh gradient norm : 0.0035530 Eh/α predicted -0.2473513E-03 ( -34.60%) displ. norm : 0.4771146 α lambda -0.7030525E-03 maximum displ.: 0.1625240 α in ANC's #21, #13, #27, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -170.4977089 -0.170498E+03 0.731E-02 2.13 0.0 T 2 -170.4977143 -0.537820E-05 0.793E-02 2.12 1.0 T 3 -170.4977523 -0.380128E-04 0.421E-02 2.12 1.0 T 4 -170.4977512 0.112811E-05 0.204E-02 2.12 1.0 T 5 -170.4977575 -0.635669E-05 0.120E-02 2.12 1.0 T 6 -170.4977587 -0.117901E-05 0.437E-03 2.12 2.0 T 7 -170.4977588 -0.759407E-07 0.304E-03 2.12 2.9 T 8 -170.4977588 -0.620166E-07 0.933E-04 2.12 9.6 T 9 -170.4977589 -0.202824E-07 0.577E-04 2.12 15.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.069 sec * total energy : -167.7365740 Eh change -0.5126075E-03 Eh gradient norm : 0.0046193 Eh/α predicted -0.4315932E-03 ( -15.80%) displ. norm : 0.4367063 α lambda -0.4419533E-03 maximum displ.: 0.1497698 α in ANC's #13, #21, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -170.4989393 -0.170499E+03 0.521E-02 2.12 0.0 T 2 -170.4989426 -0.327052E-05 0.552E-02 2.12 1.0 T 3 -170.4989545 -0.118403E-04 0.369E-02 2.12 1.0 T 4 -170.4989534 0.109814E-05 0.197E-02 2.12 1.0 T 5 -170.4989573 -0.393201E-05 0.924E-03 2.12 1.0 T 6 -170.4989580 -0.672888E-06 0.200E-03 2.12 4.5 T 7 -170.4989580 0.410125E-10 0.147E-03 2.12 6.1 T 8 -170.4989580 -0.608121E-07 0.535E-04 2.12 16.7 T 9 -170.4989580 0.119613E-08 0.331E-04 2.12 27.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.069 sec * total energy : -167.7369167 Eh change -0.3427790E-03 Eh gradient norm : 0.0047317 Eh/α predicted -0.2631202E-03 ( -23.24%) displ. norm : 0.4505954 α lambda -0.4075928E-03 maximum displ.: 0.1588065 α in ANC's #13, #19, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -170.5022722 -0.170502E+03 0.498E-02 2.13 0.0 T 2 -170.5022713 0.944272E-06 0.521E-02 2.13 1.0 T 3 -170.5022835 -0.122464E-04 0.324E-02 2.12 1.0 T 4 -170.5022826 0.935631E-06 0.138E-02 2.12 1.0 T 5 -170.5022862 -0.355862E-05 0.565E-03 2.12 1.6 T 6 -170.5022866 -0.410924E-06 0.200E-03 2.12 4.5 T 7 -170.5022866 -0.294030E-07 0.162E-03 2.12 5.5 T 8 -170.5022866 -0.113517E-07 0.347E-04 2.12 25.8 T 9 -170.5022866 -0.139460E-08 0.235E-04 2.12 38.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -167.7372391 Eh change -0.3224068E-03 Eh gradient norm : 0.0033934 Eh/α predicted -0.2451857E-03 ( -23.95%) displ. norm : 0.4660102 α lambda -0.3892744E-03 maximum displ.: 0.1749920 α in ANC's #19, #6, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -170.5062439 -0.170506E+03 0.463E-02 2.13 0.0 T 2 -170.5062344 0.944276E-05 0.465E-02 2.13 1.0 T 3 -170.5062502 -0.157275E-04 0.299E-02 2.13 1.0 T 4 -170.5062514 -0.126626E-05 0.162E-02 2.13 1.0 T 5 -170.5062548 -0.334164E-05 0.534E-03 2.13 1.7 T 6 -170.5062553 -0.497091E-06 0.143E-03 2.13 6.3 T 7 -170.5062553 -0.103326E-07 0.153E-03 2.13 5.8 T 8 -170.5062553 -0.285227E-07 0.497E-04 2.13 18.0 T 9 -170.5062553 -0.455154E-08 0.244E-04 2.13 36.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -167.7375461 Eh change -0.3069895E-03 Eh gradient norm : 0.0028203 Eh/α predicted -0.2369061E-03 ( -22.83%) displ. norm : 0.4828269 α lambda -0.3400961E-03 maximum displ.: 0.1846318 α in ANC's #19, #6, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -170.5082822 -0.170508E+03 0.448E-02 2.13 0.0 T 2 -170.5082725 0.965443E-05 0.380E-02 2.12 1.0 T 3 -170.5082777 -0.515295E-05 0.367E-02 2.13 1.0 T 4 -170.5082859 -0.820268E-05 0.205E-02 2.12 1.0 T 5 -170.5082934 -0.749777E-05 0.547E-03 2.12 1.6 T 6 -170.5082943 -0.939559E-06 0.229E-03 2.12 3.9 T 7 -170.5082945 -0.115130E-06 0.178E-03 2.12 5.0 T 8 -170.5082945 -0.220940E-07 0.734E-04 2.12 12.2 T 9 -170.5082945 -0.149271E-07 0.173E-04 2.12 51.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -167.7378081 Eh change -0.2619977E-03 Eh gradient norm : 0.0034444 Eh/α predicted -0.2096936E-03 ( -19.96%) displ. norm : 0.4655296 α lambda -0.2688837E-03 maximum displ.: 0.1862435 α in ANC's #6, #19, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -170.5091832 -0.170509E+03 0.415E-02 2.11 0.0 T 2 -170.5091770 0.625032E-05 0.390E-02 2.10 1.0 T 3 -170.5091856 -0.862433E-05 0.275E-02 2.11 1.0 T 4 -170.5091871 -0.156049E-05 0.205E-02 2.10 1.0 T 5 -170.5091899 -0.280313E-05 0.374E-03 2.10 2.4 T 6 -170.5091903 -0.360018E-06 0.132E-03 2.10 6.8 T 7 -170.5091903 -0.671577E-08 0.915E-04 2.10 9.8 T 8 -170.5091903 -0.480296E-08 0.503E-04 2.10 17.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.069 sec * total energy : -167.7380007 Eh change -0.1926103E-03 Eh gradient norm : 0.0043914 Eh/α predicted -0.1635782E-03 ( -15.07%) displ. norm : 0.4512399 α lambda -0.2282121E-03 maximum displ.: 0.1855064 α in ANC's #6, #11, #19, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -170.5070721 -0.170507E+03 0.529E-02 2.11 0.0 T 2 -170.5070762 -0.409294E-05 0.454E-02 2.10 1.0 T 3 -170.5070852 -0.902277E-05 0.364E-02 2.10 1.0 T 4 -170.5070860 -0.748083E-06 0.124E-02 2.10 1.0 T 5 -170.5070909 -0.487240E-05 0.699E-03 2.10 1.3 T 6 -170.5070911 -0.210212E-06 0.304E-03 2.10 2.9 T 7 -170.5070911 -0.456788E-07 0.184E-03 2.10 4.9 T 8 -170.5070911 -0.246933E-07 0.689E-04 2.10 13.0 T 9 -170.5070911 -0.132042E-07 0.234E-04 2.10 38.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -167.7381229 Eh change -0.1222091E-03 Eh gradient norm : 0.0059452 Eh/α predicted -0.1373442E-03 ( 12.38%) displ. norm : 0.2794979 α lambda -0.1707919E-03 maximum displ.: 0.1224812 α in ANC's #6, #8, #19, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -170.5076469 -0.170508E+03 0.366E-02 2.08 0.0 T 2 -170.5076420 0.481823E-05 0.424E-02 2.08 1.0 T 3 -170.5076582 -0.161139E-04 0.192E-02 2.08 1.0 T 4 -170.5076557 0.242081E-05 0.114E-02 2.08 1.0 T 5 -170.5076596 -0.385687E-05 0.385E-03 2.08 2.3 T 6 -170.5076597 -0.855488E-07 0.186E-03 2.08 4.8 T 7 -170.5076597 -0.318034E-07 0.730E-04 2.08 12.3 T 8 -170.5076597 -0.141659E-07 0.400E-04 2.08 22.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -167.7382356 Eh change -0.1126818E-03 Eh gradient norm : 0.0023524 Eh/α predicted -0.9206939E-04 ( -18.29%) displ. norm : 0.2282216 α lambda -0.1167600E-03 maximum displ.: 0.1016927 α in ANC's #6, #8, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -170.5080421 -0.170508E+03 0.207E-02 2.07 0.0 T 2 -170.5080344 0.766841E-05 0.163E-02 2.07 1.0 T 3 -170.5080308 0.357517E-05 0.246E-02 2.07 1.0 T 4 -170.5080397 -0.893184E-05 0.976E-03 2.07 1.0 T 5 -170.5080474 -0.768634E-05 0.473E-03 2.07 1.9 T 6 -170.5080477 -0.232280E-06 0.848E-04 2.07 10.6 T 7 -170.5080477 -0.130989E-07 0.527E-04 2.07 17.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.070 sec * total energy : -167.7383308 Eh change -0.9512730E-04 Eh gradient norm : 0.0024297 Eh/α predicted -0.6142451E-04 ( -35.43%) displ. norm : 0.3530162 α lambda -0.1693323E-03 maximum displ.: 0.1512359 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -170.5081847 -0.170508E+03 0.346E-02 2.06 0.0 T 2 -170.5081679 0.167831E-04 0.242E-02 2.06 1.0 T 3 -170.5081431 0.247666E-04 0.353E-02 2.06 1.0 T 4 -170.5081913 -0.481436E-04 0.148E-02 2.06 1.0 T 5 -170.5081965 -0.528921E-05 0.603E-03 2.06 1.5 T 6 -170.5081976 -0.102219E-05 0.128E-03 2.06 7.0 T 7 -170.5081976 -0.165206E-07 0.649E-04 2.06 13.8 T 8 -170.5081976 -0.116424E-08 0.436E-04 2.06 20.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -167.7384564 Eh change -0.1255998E-03 Eh gradient norm : 0.0032972 Eh/α predicted -0.9521929E-04 ( -24.19%) displ. norm : 0.3587658 α lambda -0.1278811E-03 maximum displ.: 0.1567632 α in ANC's #6, #9, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -170.5077516 -0.170508E+03 0.354E-02 2.06 0.0 T 2 -170.5077474 0.417606E-05 0.261E-02 2.06 1.0 T 3 -170.5077471 0.309122E-06 0.232E-02 2.06 1.0 T 4 -170.5077565 -0.940381E-05 0.197E-02 2.06 1.0 T 5 -170.5077585 -0.205254E-05 0.581E-03 2.06 1.5 T 6 -170.5077589 -0.343286E-06 0.114E-03 2.06 7.9 T 7 -170.5077589 -0.364786E-07 0.673E-04 2.06 13.3 T 8 -170.5077589 -0.209144E-08 0.338E-04 2.06 26.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -167.7385580 Eh change -0.1016957E-03 Eh gradient norm : 0.0034250 Eh/α predicted -0.7217303E-04 ( -29.03%) displ. norm : 0.3933589 α lambda -0.1442475E-03 maximum displ.: 0.1713811 α in ANC's #6, #9, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -170.5078175 -0.170508E+03 0.416E-02 2.06 0.0 T 2 -170.5078181 -0.599077E-06 0.364E-02 2.06 1.0 T 3 -170.5078211 -0.302051E-05 0.260E-02 2.06 1.0 T 4 -170.5078218 -0.684027E-06 0.859E-03 2.06 1.0 T 5 -170.5078229 -0.113882E-05 0.495E-03 2.06 1.8 T 6 -170.5078233 -0.394016E-06 0.140E-03 2.06 6.4 T 7 -170.5078233 0.495646E-09 0.148E-03 2.06 6.0 T 8 -170.5078234 -0.132435E-07 0.397E-04 2.06 22.5 T 9 -170.5078234 -0.288534E-08 0.182E-04 2.06 49.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.069 sec * total energy : -167.7386757 Eh change -0.1176821E-03 Eh gradient norm : 0.0028623 Eh/α predicted -0.8328681E-04 ( -29.23%) displ. norm : 0.4121822 α lambda -0.1562355E-03 maximum displ.: 0.1797703 α in ANC's #6, #9, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -170.5080172 -0.170508E+03 0.452E-02 2.06 0.0 T 2 -170.5080099 0.728264E-05 0.462E-02 2.05 1.0 T 3 -170.5080200 -0.100974E-04 0.303E-02 2.05 1.0 T 4 -170.5080208 -0.832666E-06 0.175E-02 2.05 1.0 T 5 -170.5080239 -0.307609E-05 0.393E-03 2.05 2.3 T 6 -170.5080244 -0.538973E-06 0.151E-03 2.05 5.9 T 7 -170.5080244 -0.844938E-08 0.140E-03 2.05 6.4 T 8 -170.5080244 -0.794395E-08 0.500E-04 2.05 17.9 T 9 -170.5080244 -0.844648E-08 0.200E-04 2.05 44.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.070 sec * total energy : -167.7388015 Eh change -0.1257441E-03 Eh gradient norm : 0.0022891 Eh/α predicted -0.9138994E-04 ( -27.32%) displ. norm : 0.4487172 α lambda -0.1504316E-03 maximum displ.: 0.1979395 α in ANC's #9, #6, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -170.5078581 -0.170508E+03 0.484E-02 2.05 0.0 T 2 -170.5078403 0.177148E-04 0.504E-02 2.04 1.0 T 3 -170.5078602 -0.198931E-04 0.349E-02 2.04 1.0 T 4 -170.5078566 0.367541E-05 0.212E-02 2.04 1.0 T 5 -170.5078667 -0.101545E-04 0.382E-03 2.04 2.3 T 6 -170.5078675 -0.781761E-06 0.170E-03 2.04 5.3 T 7 -170.5078675 -0.177570E-07 0.109E-03 2.04 8.2 T 8 -170.5078675 0.135921E-08 0.610E-04 2.04 14.7 T 9 -170.5078675 -0.119583E-07 0.191E-04 2.04 46.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.071 sec * total energy : -167.7389214 Eh change -0.1199146E-03 Eh gradient norm : 0.0025476 Eh/α predicted -0.9036488E-04 ( -24.64%) displ. norm : 0.4594267 α lambda -0.1374468E-03 maximum displ.: 0.2094449 α in ANC's #9, #6, #3, ... * RMSD in coord.: 0.5065413 α energy gain -0.2342863E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0013176329747825E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010036 0.010041 0.010125 0.010166 0.010202 0.010284 0.010416 0.010430 0.010455 0.010510 0.010608 Highest eigenvalues 2.021111 2.021308 2.026033 2.031292 2.031468 2.273354 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -170.5077160 -0.170508E+03 0.481E-02 2.03 0.0 T 2 -170.5077022 0.138244E-04 0.433E-02 2.02 1.0 T 3 -170.5077089 -0.670346E-05 0.409E-02 2.03 1.0 T 4 -170.5077121 -0.326411E-05 0.198E-02 2.03 1.0 T 5 -170.5077230 -0.108134E-04 0.338E-03 2.03 2.6 T 6 -170.5077234 -0.415940E-06 0.134E-03 2.03 6.7 T 7 -170.5077234 -0.544100E-08 0.966E-04 2.03 9.3 T 8 -170.5077234 -0.211651E-08 0.534E-04 2.03 16.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -167.7390331 Eh change -0.1116959E-03 Eh gradient norm : 0.0029557 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0498189 α lambda -0.4435568E-04 maximum displ.: 0.0176050 α in ANC's #24, #29, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -170.5083784 -0.170508E+03 0.763E-03 2.02 0.0 T 2 -170.5083775 0.886394E-06 0.111E-02 2.02 1.0 T 3 -170.5083788 -0.128581E-05 0.408E-03 2.02 2.2 T 4 -170.5083785 0.238551E-06 0.324E-03 2.02 2.8 T 5 -170.5083788 -0.279958E-06 0.102E-03 2.02 8.8 T 6 -170.5083788 -0.177128E-07 0.355E-04 2.02 25.2 T 7 -170.5083788 -0.702499E-09 0.232E-04 2.02 38.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -167.7390716 Eh change -0.3846622E-04 Eh gradient norm : 0.0016740 Eh/α predicted -0.2250285E-04 ( -41.50%) displ. norm : 0.3050893 α lambda -0.1310547E-03 maximum displ.: 0.1017053 α in ANC's #24, #29, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -170.5097161 -0.170510E+03 0.572E-02 2.00 0.0 T 2 -170.5097029 0.131736E-04 0.778E-02 2.01 1.0 T 3 -170.5097363 -0.333525E-04 0.260E-02 2.00 1.0 T 4 -170.5097328 0.350975E-05 0.263E-02 2.01 1.0 T 5 -170.5097385 -0.578815E-05 0.556E-03 2.01 1.6 T 6 -170.5097392 -0.616715E-06 0.281E-03 2.01 3.2 T 7 -170.5097392 -0.136862E-08 0.253E-03 2.01 3.5 T 8 -170.5097392 -0.351829E-07 0.944E-04 2.01 9.5 T 9 -170.5097392 -0.261625E-07 0.286E-04 2.01 31.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -167.7390955 Eh change -0.2394754E-04 Eh gradient norm : 0.0055170 Eh/α predicted -0.6824245E-04 ( 184.97%) displ. norm : 0.0775689 α lambda -0.1236398E-03 maximum displ.: 0.0275548 α in ANC's #24, #10, #17, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -170.5096584 -0.170510E+03 0.387E-02 2.02 0.0 T 2 -170.5096501 0.821573E-05 0.536E-02 2.02 1.0 T 3 -170.5096681 -0.179726E-04 0.153E-02 2.02 1.0 T 4 -170.5096674 0.713706E-06 0.217E-02 2.02 1.0 T 5 -170.5096696 -0.221400E-05 0.234E-03 2.01 3.8 T 6 -170.5096697 -0.757139E-07 0.136E-03 2.01 6.6 T 7 -170.5096697 -0.505872E-08 0.109E-03 2.01 8.2 T 8 -170.5096697 -0.116484E-07 0.259E-04 2.01 34.6 T 9 -170.5096697 -0.122017E-08 0.135E-04 2.01 66.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.071 sec * total energy : -167.7391402 Eh change -0.4473891E-04 Eh gradient norm : 0.0044212 Eh/α predicted -0.6220102E-04 ( 39.03%) displ. norm : 0.0659730 α lambda -0.5851930E-04 maximum displ.: 0.0227538 α in ANC's #29, #24, #36, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -170.5093869 -0.170509E+03 0.128E-02 2.02 0.0 T 2 -170.5093814 0.546795E-05 0.220E-02 2.02 1.0 T 3 -170.5093890 -0.761140E-05 0.604E-03 2.02 1.5 T 4 -170.5093879 0.109093E-05 0.629E-03 2.02 1.4 T 5 -170.5093891 -0.115422E-05 0.200E-03 2.02 4.5 T 6 -170.5093891 -0.604282E-07 0.713E-04 2.02 12.5 T 7 -170.5093891 -0.337019E-08 0.354E-04 2.02 25.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -167.7391775 Eh change -0.3729713E-04 Eh gradient norm : 0.0015692 Eh/α predicted -0.2940259E-04 ( -21.17%) displ. norm : 0.0802422 α lambda -0.2255854E-04 maximum displ.: 0.0342077 α in ANC's #10, #2, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -170.5089371 -0.170509E+03 0.110E-02 2.02 0.0 T 2 -170.5089341 0.304890E-05 0.133E-02 2.02 1.0 T 3 -170.5089382 -0.409741E-05 0.782E-03 2.02 1.1 T 4 -170.5089368 0.131221E-05 0.611E-03 2.02 1.5 T 5 -170.5089385 -0.161494E-05 0.193E-03 2.02 4.6 T 6 -170.5089385 -0.551566E-07 0.439E-04 2.02 20.4 T 7 -170.5089385 0.100775E-08 0.351E-04 2.02 25.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -167.7392023 Eh change -0.2474850E-04 Eh gradient norm : 0.0008312 Eh/α predicted -0.1132172E-04 ( -54.25%) displ. norm : 0.2054633 α lambda -0.3185314E-04 maximum displ.: 0.0887329 α in ANC's #10, #2, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -170.5084931 -0.170508E+03 0.230E-02 2.02 0.0 T 2 -170.5084919 0.117166E-05 0.155E-02 2.02 1.0 T 3 -170.5084835 0.844664E-05 0.213E-02 2.03 1.0 T 4 -170.5084938 -0.103157E-04 0.876E-03 2.02 1.0 T 5 -170.5084945 -0.731839E-06 0.221E-03 2.02 4.0 T 6 -170.5084946 -0.607892E-07 0.101E-03 2.02 8.8 T 7 -170.5084946 -0.221354E-07 0.498E-04 2.02 18.0 T 8 -170.5084946 -0.650249E-08 0.184E-04 2.02 48.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.071 sec * total energy : -167.7392405 Eh change -0.3825880E-04 Eh gradient norm : 0.0016521 Eh/α predicted -0.1623244E-04 ( -57.57%) displ. norm : 0.3044970 α lambda -0.3737987E-04 maximum displ.: 0.1335012 α in ANC's #10, #4, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -170.5081883 -0.170508E+03 0.340E-02 2.03 0.0 T 2 -170.5081880 0.261966E-06 0.253E-02 2.03 1.0 T 3 -170.5081864 0.163642E-05 0.293E-02 2.03 1.0 T 4 -170.5081894 -0.305657E-05 0.485E-03 2.03 1.8 T 5 -170.5081902 -0.773568E-06 0.261E-03 2.03 3.4 T 6 -170.5081903 -0.675972E-07 0.123E-03 2.03 7.3 T 7 -170.5081903 -0.243301E-08 0.659E-04 2.03 13.6 T 8 -170.5081903 -0.408815E-08 0.332E-04 2.03 27.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.071 sec * total energy : -167.7392841 Eh change -0.4354436E-04 Eh gradient norm : 0.0016943 Eh/α predicted -0.1946142E-04 ( -55.31%) displ. norm : 0.3204081 α lambda -0.3425289E-04 maximum displ.: 0.1444698 α in ANC's #10, #4, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -170.5081910 -0.170508E+03 0.339E-02 2.03 0.0 T 2 -170.5081910 0.354535E-08 0.227E-02 2.03 1.0 T 3 -170.5081868 0.421596E-05 0.323E-02 2.03 1.0 T 4 -170.5081918 -0.499902E-05 0.380E-03 2.03 2.4 T 5 -170.5081921 -0.286647E-06 0.130E-03 2.03 6.9 T 6 -170.5081921 -0.365173E-08 0.968E-04 2.03 9.2 T 7 -170.5081921 -0.120709E-07 0.460E-04 2.03 19.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -167.7393268 Eh change -0.4267848E-04 Eh gradient norm : 0.0013254 Eh/α predicted -0.1790995E-04 ( -58.04%) displ. norm : 0.4295976 α lambda -0.4778432E-04 maximum displ.: 0.1944725 α in ANC's #10, #4, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -170.5081417 -0.170508E+03 0.451E-02 2.03 0.0 T 2 -170.5081421 -0.334308E-06 0.297E-02 2.03 1.0 T 3 -170.5081367 0.537212E-05 0.414E-02 2.02 1.0 T 4 -170.5081430 -0.632146E-05 0.665E-03 2.02 1.3 T 5 -170.5081434 -0.342242E-06 0.252E-03 2.02 3.6 T 6 -170.5081434 -0.360293E-07 0.115E-03 2.02 7.8 T 7 -170.5081434 -0.721187E-08 0.681E-04 2.02 13.1 T 8 -170.5081434 -0.502200E-08 0.243E-04 2.02 36.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.069 sec * total energy : -167.7393878 Eh change -0.6107252E-04 Eh gradient norm : 0.0010727 Eh/α predicted -0.2585288E-04 ( -57.67%) displ. norm : 0.6349987 α lambda -0.7181100E-04 maximum displ.: 0.2855436 α in ANC's #10, #2, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -170.5074321 -0.170507E+03 0.653E-02 2.02 0.0 T 2 -170.5074329 -0.771029E-06 0.402E-02 2.02 1.0 T 3 -170.5074150 0.178767E-04 0.498E-02 2.02 1.0 T 4 -170.5074343 -0.193086E-04 0.748E-03 2.02 1.2 T 5 -170.5074353 -0.965159E-06 0.130E-03 2.02 6.9 T 6 -170.5074353 -0.133652E-07 0.120E-03 2.02 7.5 T 7 -170.5074353 -0.394149E-07 0.539E-04 2.02 16.6 T 8 -170.5074353 -0.329538E-08 0.428E-04 2.02 20.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.069 sec * total energy : -167.7394764 Eh change -0.8858609E-04 Eh gradient norm : 0.0015533 Eh/α predicted -0.4234412E-04 ( -52.20%) displ. norm : 0.7292988 α lambda -0.7920314E-04 maximum displ.: 0.3181247 α in ANC's #10, #2, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -170.5067788 -0.170507E+03 0.740E-02 2.01 0.0 T 2 -170.5067784 0.360594E-06 0.443E-02 2.01 1.0 T 3 -170.5067148 0.635988E-04 0.440E-02 2.01 1.0 T 4 -170.5067802 -0.653204E-04 0.169E-02 2.01 1.0 T 5 -170.5067831 -0.291455E-05 0.433E-03 2.01 2.1 T 6 -170.5067832 -0.157127E-06 0.118E-03 2.01 7.6 T 7 -170.5067832 -0.114729E-07 0.641E-04 2.01 13.9 T 8 -170.5067832 -0.126198E-08 0.387E-04 2.01 23.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.069 sec * total energy : -167.7395674 Eh change -0.9094352E-04 Eh gradient norm : 0.0019960 Eh/α predicted -0.4896297E-04 ( -46.16%) displ. norm : 0.5833678 α lambda -0.6497678E-04 maximum displ.: 0.2382062 α in ANC's #10, #2, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -170.5085475 -0.170509E+03 0.585E-02 2.00 0.0 T 2 -170.5085452 0.234586E-05 0.403E-02 2.00 1.0 T 3 -170.5085308 0.143987E-04 0.507E-02 2.00 1.0 T 4 -170.5085497 -0.188803E-04 0.778E-03 2.00 1.1 T 5 -170.5085512 -0.153224E-05 0.330E-03 2.00 2.7 T 6 -170.5085513 -0.147166E-06 0.107E-03 2.00 8.4 T 7 -170.5085514 -0.107778E-08 0.857E-04 2.00 10.4 T 8 -170.5085514 -0.133687E-08 0.450E-04 2.00 19.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -167.7396398 Eh change -0.7240066E-04 Eh gradient norm : 0.0018038 Eh/α predicted -0.3741025E-04 ( -48.33%) displ. norm : 0.5377183 α lambda -0.4938911E-04 maximum displ.: 0.2091870 α in ANC's #10, #2, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -170.5077969 -0.170508E+03 0.519E-02 2.00 0.0 T 2 -170.5077953 0.156810E-05 0.325E-02 2.00 1.0 T 3 -170.5077567 0.386230E-04 0.479E-02 2.00 1.0 T 4 -170.5077978 -0.411053E-04 0.121E-02 2.00 1.0 T 5 -170.5077989 -0.109605E-05 0.215E-03 2.00 4.2 T 6 -170.5077989 -0.475277E-07 0.117E-03 2.00 7.7 T 7 -170.5077989 -0.126693E-07 0.515E-04 2.00 17.4 T 8 -170.5077989 -0.365364E-08 0.274E-04 2.00 32.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.069 sec * total energy : -167.7396915 Eh change -0.5172402E-04 Eh gradient norm : 0.0013794 Eh/α predicted -0.2787078E-04 ( -46.12%) displ. norm : 0.3311835 α lambda -0.3859463E-04 maximum displ.: 0.1262186 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -170.5109579 -0.170511E+03 0.333E-02 1.99 0.0 T 2 -170.5109558 0.210282E-05 0.321E-02 1.99 1.0 T 3 -170.5109582 -0.245277E-05 0.209E-02 1.99 1.0 T 4 -170.5109588 -0.530984E-06 0.111E-02 1.99 1.0 T 5 -170.5109594 -0.665467E-06 0.120E-03 1.99 7.4 T 6 -170.5109594 -0.236496E-07 0.968E-04 1.99 9.2 T 7 -170.5109594 -0.349505E-08 0.362E-04 1.99 24.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.069 sec * total energy : -167.7397296 Eh change -0.3812213E-04 Eh gradient norm : 0.0013339 Eh/α predicted -0.2023841E-04 ( -46.91%) displ. norm : 0.4482629 α lambda -0.3307844E-04 maximum displ.: 0.1721503 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -170.5072418 -0.170507E+03 0.416E-02 1.99 0.0 T 2 -170.5072403 0.148057E-05 0.298E-02 1.98 1.0 T 3 -170.5072343 0.598442E-05 0.353E-02 1.99 1.0 T 4 -170.5072422 -0.784770E-05 0.150E-02 1.99 1.0 T 5 -170.5072434 -0.124285E-05 0.160E-03 1.99 5.6 T 6 -170.5072435 -0.771354E-07 0.624E-04 1.99 14.3 T 7 -170.5072435 -0.424646E-08 0.473E-04 1.99 18.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -167.7397612 Eh change -0.3162992E-04 Eh gradient norm : 0.0018176 Eh/α predicted -0.1801779E-04 ( -43.04%) displ. norm : 0.2644628 α lambda -0.3480479E-04 maximum displ.: 0.1058400 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -170.5089129 -0.170509E+03 0.245E-02 1.99 0.0 T 2 -170.5089119 0.979622E-06 0.187E-02 1.99 1.0 T 3 -170.5089115 0.441829E-06 0.181E-02 1.99 1.0 T 4 -170.5089141 -0.265897E-05 0.788E-03 1.99 1.1 T 5 -170.5089149 -0.744304E-06 0.274E-03 1.99 3.3 T 6 -170.5089150 -0.107587E-06 0.896E-04 1.99 10.0 T 7 -170.5089150 -0.937288E-08 0.663E-04 1.99 13.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.071 sec * total energy : -167.7397984 Eh change -0.3712483E-04 Eh gradient norm : 0.0015334 Eh/α predicted -0.1794605E-04 ( -51.66%) displ. norm : 0.3235417 α lambda -0.3541059E-04 maximum displ.: 0.1326798 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -170.5090604 -0.170509E+03 0.299E-02 1.99 0.0 T 2 -170.5090583 0.209089E-05 0.247E-02 1.99 1.0 T 3 -170.5090591 -0.797209E-06 0.231E-02 1.99 1.0 T 4 -170.5090619 -0.287762E-05 0.112E-02 1.99 1.0 T 5 -170.5090634 -0.149433E-05 0.337E-03 1.99 2.7 T 6 -170.5090637 -0.265182E-06 0.102E-03 1.99 8.7 T 7 -170.5090637 -0.159520E-07 0.884E-04 1.99 10.1 T 8 -170.5090637 -0.468586E-08 0.322E-04 1.99 27.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -167.7398365 Eh change -0.3812094E-04 Eh gradient norm : 0.0012256 Eh/α predicted -0.1852932E-04 ( -51.39%) displ. norm : 0.3260256 α lambda -0.3244670E-04 maximum displ.: 0.1368567 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -170.5094365 -0.170509E+03 0.316E-02 1.99 0.0 T 2 -170.5094365 0.217773E-07 0.292E-02 1.99 1.0 T 3 -170.5094389 -0.240899E-05 0.219E-02 1.99 1.0 T 4 -170.5094391 -0.227701E-06 0.722E-03 1.99 1.2 T 5 -170.5094402 -0.107770E-05 0.304E-03 1.99 2.9 T 6 -170.5094402 -0.596121E-07 0.123E-03 1.99 7.3 T 7 -170.5094402 -0.165265E-07 0.735E-04 1.99 12.2 T 8 -170.5094402 -0.306645E-08 0.349E-04 1.99 25.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -167.7398702 Eh change -0.3374241E-04 Eh gradient norm : 0.0013173 Eh/α predicted -0.1699149E-04 ( -49.64%) displ. norm : 0.3018420 α lambda -0.2672927E-04 maximum displ.: 0.1308019 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -170.5093877 -0.170509E+03 0.303E-02 2.00 0.0 T 2 -170.5093869 0.774502E-06 0.290E-02 2.00 1.0 T 3 -170.5093893 -0.234059E-05 0.217E-02 2.00 1.0 T 4 -170.5093899 -0.655904E-06 0.123E-02 2.00 1.0 T 5 -170.5093905 -0.623355E-06 0.517E-03 2.00 1.7 T 6 -170.5093908 -0.241329E-06 0.945E-04 2.00 9.5 T 7 -170.5093908 -0.639594E-08 0.677E-04 2.00 13.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -167.7398988 Eh change -0.2852249E-04 Eh gradient norm : 0.0014138 Eh/α predicted -0.1391071E-04 ( -51.23%) displ. norm : 0.2842227 α lambda -0.2434563E-04 maximum displ.: 0.1264841 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -170.5097608 -0.170510E+03 0.253E-02 2.00 0.0 T 2 -170.5097571 0.369542E-05 0.218E-02 2.00 1.0 T 3 -170.5097581 -0.101632E-05 0.232E-02 2.00 1.0 T 4 -170.5097612 -0.314756E-05 0.115E-02 2.00 1.0 T 5 -170.5097632 -0.201565E-05 0.348E-03 2.00 2.6 T 6 -170.5097634 -0.160960E-06 0.792E-04 2.00 11.3 T 7 -170.5097634 -0.486551E-08 0.388E-04 2.00 23.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -167.7399249 Eh change -0.2614166E-04 Eh gradient norm : 0.0011835 Eh/α predicted -0.1261074E-04 ( -51.76%) displ. norm : 0.2918501 α lambda -0.2317105E-04 maximum displ.: 0.1330821 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -170.5099133 -0.170510E+03 0.253E-02 2.01 0.0 T 2 -170.5099062 0.709471E-05 0.251E-02 2.01 1.0 T 3 -170.5099124 -0.620098E-05 0.213E-02 2.01 1.0 T 4 -170.5099116 0.856939E-06 0.125E-02 2.01 1.0 T 5 -170.5099161 -0.458646E-05 0.216E-03 2.01 4.1 T 6 -170.5099162 -0.519881E-07 0.842E-04 2.01 10.6 T 7 -170.5099162 0.505594E-09 0.577E-04 2.01 15.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.070 sec * total energy : -167.7399492 Eh change -0.2431161E-04 Eh gradient norm : 0.0011460 Eh/α predicted -0.1202613E-04 ( -50.53%) displ. norm : 0.2937271 α lambda -0.2282643E-04 maximum displ.: 0.1368495 α in ANC's #3, #1, #7, ... * RMSD in coord.: 0.5630626 α energy gain -0.1027819E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0017143467050788E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010047 0.010137 0.010152 0.010209 0.010291 0.010393 0.010453 0.010470 0.010548 0.010582 Highest eigenvalues 2.021138 2.021738 2.025659 2.030349 2.031784 2.278267 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -170.5097435 -0.170510E+03 0.214E-02 2.00 0.0 T 2 -170.5097427 0.859009E-06 0.158E-02 2.00 1.0 T 3 -170.5097402 0.253341E-05 0.200E-02 2.00 1.0 T 4 -170.5097438 -0.363646E-05 0.658E-03 2.00 1.4 T 5 -170.5097444 -0.642448E-06 0.165E-03 2.00 5.4 T 6 -170.5097445 -0.603892E-07 0.627E-04 2.00 14.3 T 7 -170.5097445 -0.655461E-09 0.614E-04 2.00 14.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.069 sec * total energy : -167.7399740 Eh change -0.2478438E-04 Eh gradient norm : 0.0014654 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0368063 α lambda -0.2135102E-05 maximum displ.: 0.0128150 α in ANC's #5, #10, #29, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -170.5103933 -0.170510E+03 0.670E-03 2.00 0.0 T 2 -170.5103924 0.851812E-06 0.863E-03 2.00 1.0 T 3 -170.5103938 -0.133988E-05 0.409E-03 2.00 2.2 T 4 -170.5103937 0.376097E-07 0.331E-03 2.00 2.7 T 5 -170.5103938 -0.962659E-07 0.144E-03 2.00 6.2 T 6 -170.5103938 -0.232344E-07 0.327E-04 2.00 27.4 T 7 -170.5103938 -0.935017E-09 0.263E-04 2.00 34.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -167.7399861 Eh change -0.1209147E-04 Eh gradient norm : 0.0007423 Eh/α predicted -0.5392459E-05 ( -55.40%) displ. norm : 0.1464205 α lambda -0.3144222E-04 maximum displ.: 0.0519160 α in ANC's #5, #23, #29, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -170.5113305 -0.170511E+03 0.317E-02 1.99 0.0 T 2 -170.5113188 0.116717E-04 0.447E-02 1.99 1.0 T 3 -170.5113378 -0.190156E-04 0.166E-02 1.99 1.0 T 4 -170.5113380 -0.201948E-06 0.149E-02 1.99 1.0 T 5 -170.5113388 -0.830181E-06 0.438E-03 1.99 2.0 T 6 -170.5113390 -0.160363E-06 0.148E-03 1.99 6.0 T 7 -170.5113390 -0.163950E-07 0.111E-03 1.99 8.1 T 8 -170.5113390 -0.115039E-07 0.322E-04 1.99 27.8 T 9 -170.5113390 -0.252521E-08 0.135E-04 1.99 66.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.071 sec * total energy : -167.7399851 Eh change 0.9631447E-06 Eh gradient norm : 0.0036778 Eh/α predicted -0.1588275E-04 (*******%) displ. norm : 0.0296582 α lambda -0.3450336E-04 maximum displ.: 0.0104922 α in ANC's #17, #5, #10, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -170.5105882 -0.170511E+03 0.137E-02 2.00 0.0 T 2 -170.5105875 0.698339E-06 0.184E-02 2.00 1.0 T 3 -170.5105898 -0.235010E-05 0.511E-03 2.00 1.7 T 4 -170.5105897 0.963642E-07 0.378E-03 2.00 2.4 T 5 -170.5105900 -0.244317E-06 0.116E-03 2.00 7.7 T 6 -170.5105900 -0.110114E-07 0.535E-04 2.00 16.7 T 7 -170.5105900 -0.278115E-08 0.500E-04 2.00 17.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -167.7400079 Eh change -0.2278754E-04 Eh gradient norm : 0.0020140 Eh/α predicted -0.1726733E-04 ( -24.22%) displ. norm : 0.0261981 α lambda -0.1222356E-04 maximum displ.: 0.0105815 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -170.5101148 -0.170510E+03 0.585E-03 2.00 0.0 T 2 -170.5101147 0.884072E-07 0.680E-03 2.00 1.3 T 3 -170.5101150 -0.342960E-06 0.266E-03 2.00 3.4 T 4 -170.5101150 0.219001E-07 0.181E-03 2.00 4.9 T 5 -170.5101150 -0.539528E-07 0.536E-04 2.00 16.7 T 6 -170.5101150 -0.195274E-08 0.256E-04 2.00 34.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.071 sec * total energy : -167.7400161 Eh change -0.8191411E-05 Eh gradient norm : 0.0007808 Eh/α predicted -0.6116679E-05 ( -25.33%) displ. norm : 0.0653005 α lambda -0.7552187E-05 maximum displ.: 0.0285197 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -170.5098376 -0.170510E+03 0.615E-03 2.00 0.0 T 2 -170.5098376 0.152170E-08 0.463E-03 2.00 1.9 T 3 -170.5098376 0.544193E-07 0.521E-03 2.00 1.7 T 4 -170.5098377 -0.864036E-07 0.201E-03 2.00 4.4 T 5 -170.5098377 -0.500650E-07 0.591E-04 2.00 15.1 T 6 -170.5098377 -0.241599E-08 0.171E-04 2.00 52.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -167.7400244 Eh change -0.8311946E-05 Eh gradient norm : 0.0010905 Eh/α predicted -0.3785447E-05 ( -54.46%) displ. norm : 0.1294470 α lambda -0.1146635E-04 maximum displ.: 0.0557338 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -170.5097343 -0.170510E+03 0.116E-02 2.00 0.0 T 2 -170.5097336 0.617363E-06 0.124E-02 2.00 1.0 T 3 -170.5097347 -0.103396E-05 0.739E-03 2.00 1.2 T 4 -170.5097345 0.210955E-06 0.612E-03 2.00 1.5 T 5 -170.5097349 -0.390347E-06 0.118E-03 2.00 7.6 T 6 -170.5097349 -0.586258E-07 0.479E-04 2.00 18.7 T 7 -170.5097349 -0.272053E-09 0.438E-04 2.00 20.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.070 sec * total energy : -167.7400381 Eh change -0.1373599E-04 Eh gradient norm : 0.0014439 Eh/α predicted -0.5776263E-05 ( -57.95%) displ. norm : 0.2108686 α lambda -0.1426788E-04 maximum displ.: 0.0905843 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -170.5096888 -0.170510E+03 0.175E-02 2.00 0.0 T 2 -170.5096880 0.763316E-06 0.168E-02 2.00 1.0 T 3 -170.5096895 -0.148703E-05 0.120E-02 2.00 1.0 T 4 -170.5096893 0.199163E-06 0.779E-03 2.00 1.1 T 5 -170.5096901 -0.791482E-06 0.202E-03 2.00 4.4 T 6 -170.5096902 -0.120614E-06 0.769E-04 2.00 11.6 T 7 -170.5096902 -0.139633E-08 0.689E-04 2.00 13.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.071 sec * total energy : -167.7400532 Eh change -0.1509616E-04 Eh gradient norm : 0.0010223 Eh/α predicted -0.7275575E-05 ( -51.81%) displ. norm : 0.1460362 α lambda -0.7055112E-05 maximum displ.: 0.0629454 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -170.5099094 -0.170510E+03 0.107E-02 2.00 0.0 T 2 -170.5099090 0.382349E-06 0.943E-03 2.00 1.0 T 3 -170.5099093 -0.283545E-06 0.835E-03 2.00 1.1 T 4 -170.5099095 -0.207178E-06 0.534E-03 2.00 1.7 T 5 -170.5099098 -0.309443E-06 0.999E-04 2.00 9.0 T 6 -170.5099099 -0.349367E-07 0.391E-04 2.00 22.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.070 sec * total energy : -167.7400612 Eh change -0.7993730E-05 Eh gradient norm : 0.0006056 Eh/α predicted -0.3561883E-05 ( -55.44%) displ. norm : 0.1253097 α lambda -0.6520740E-05 maximum displ.: 0.0545914 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -170.5101001 -0.170510E+03 0.872E-03 2.00 0.0 T 2 -170.5101001 0.998602E-08 0.606E-03 2.00 1.5 T 3 -170.5100999 0.213028E-06 0.686E-03 2.00 1.3 T 4 -170.5101001 -0.269675E-06 0.273E-03 2.00 3.3 T 5 -170.5101002 -0.522156E-07 0.370E-04 2.00 24.2 T 6 -170.5101002 -0.419115E-08 0.137E-04 2.00 65.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -167.7400692 Eh change -0.7953830E-05 Eh gradient norm : 0.0005058 Eh/α predicted -0.3283416E-05 ( -58.72%) displ. norm : 0.1609730 α lambda -0.9045918E-05 maximum displ.: 0.0727921 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -170.5100826 -0.170510E+03 0.115E-02 2.00 0.0 T 2 -170.5100826 0.394911E-08 0.763E-03 2.00 1.2 T 3 -170.5100820 0.537362E-06 0.994E-03 2.00 1.0 T 4 -170.5100827 -0.633472E-06 0.257E-03 2.00 3.5 T 5 -170.5100827 -0.500856E-07 0.613E-04 2.00 14.6 T 6 -170.5100827 -0.354075E-08 0.330E-04 2.00 27.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -167.7400799 Eh change -0.1069250E-04 Eh gradient norm : 0.0008048 Eh/α predicted -0.4576956E-05 ( -57.19%) displ. norm : 0.1925971 α lambda -0.9936533E-05 maximum displ.: 0.0886472 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -170.5099018 -0.170510E+03 0.141E-02 2.00 0.0 T 2 -170.5099014 0.376540E-06 0.902E-03 2.00 1.0 T 3 -170.5098945 0.690573E-05 0.173E-02 2.01 1.0 T 4 -170.5099010 -0.653155E-05 0.463E-03 2.01 1.9 T 5 -170.5099021 -0.110874E-05 0.133E-03 2.00 6.7 T 6 -170.5099021 -0.372290E-07 0.294E-04 2.00 30.4 T 7 -170.5099021 -0.378293E-10 0.258E-04 2.00 34.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.071 sec * total energy : -167.7400915 Eh change -0.1156955E-04 Eh gradient norm : 0.0010024 Eh/α predicted -0.5052131E-05 ( -56.33%) displ. norm : 0.2120996 α lambda -0.1036091E-04 maximum displ.: 0.0985068 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -170.5097036 -0.170510E+03 0.155E-02 2.01 0.0 T 2 -170.5097031 0.531123E-06 0.984E-03 2.01 1.0 T 3 -170.5096931 0.100405E-04 0.189E-02 2.01 1.0 T 4 -170.5097026 -0.951194E-05 0.495E-03 2.01 1.8 T 5 -170.5097041 -0.153217E-05 0.144E-03 2.01 6.2 T 6 -170.5097041 -0.250492E-07 0.273E-04 2.01 32.8 T 7 -170.5097041 0.709463E-09 0.258E-04 2.01 34.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -167.7401039 Eh change -0.1244296E-04 Eh gradient norm : 0.0009127 Eh/α predicted -0.5284415E-05 ( -57.53%) displ. norm : 0.2510851 α lambda -0.1225754E-04 maximum displ.: 0.1178512 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -170.5095828 -0.170510E+03 0.183E-02 2.01 0.0 T 2 -170.5095825 0.332935E-06 0.124E-02 2.01 1.0 T 3 -170.5095804 0.202824E-05 0.149E-02 2.01 1.0 T 4 -170.5095829 -0.247417E-05 0.733E-03 2.01 1.2 T 5 -170.5095832 -0.288160E-06 0.992E-04 2.01 9.0 T 6 -170.5095832 -0.170476E-07 0.296E-04 2.01 30.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -167.7401185 Eh change -0.1461281E-04 Eh gradient norm : 0.0007326 Eh/α predicted -0.6303989E-05 ( -56.86%) displ. norm : 0.2552133 α lambda -0.1187946E-04 maximum displ.: 0.1215939 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -170.5096586 -0.170510E+03 0.184E-02 2.01 0.0 T 2 -170.5096585 0.127590E-06 0.142E-02 2.01 1.0 T 3 -170.5096584 0.111082E-06 0.134E-02 2.01 1.0 T 4 -170.5096588 -0.453868E-06 0.243E-03 2.01 3.7 T 5 -170.5096589 -0.844194E-07 0.731E-04 2.01 12.2 T 6 -170.5096589 -0.234834E-08 0.517E-04 2.01 17.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.069 sec * total energy : -167.7401320 Eh change -0.1346141E-04 Eh gradient norm : 0.0005958 Eh/α predicted -0.6112000E-05 ( -54.60%) displ. norm : 0.2005866 α lambda -0.8026233E-05 maximum displ.: 0.0979562 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -170.5098280 -0.170510E+03 0.140E-02 2.01 0.0 T 2 -170.5098275 0.569578E-06 0.119E-02 2.01 1.0 T 3 -170.5098275 -0.202540E-07 0.117E-02 2.01 1.0 T 4 -170.5098281 -0.630914E-06 0.589E-03 2.01 1.5 T 5 -170.5098284 -0.242858E-06 0.976E-04 2.01 9.2 T 6 -170.5098284 -0.110718E-07 0.345E-04 2.01 25.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.069 sec * total energy : -167.7401408 Eh change -0.8843680E-05 Eh gradient norm : 0.0005791 Eh/α predicted -0.4089310E-05 ( -53.76%) displ. norm : 0.1343086 α lambda -0.4982308E-05 maximum displ.: 0.0677001 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -170.5100917 -0.170510E+03 0.860E-03 2.01 0.0 T 2 -170.5100912 0.482857E-06 0.692E-03 2.01 1.3 T 3 -170.5100908 0.406133E-06 0.937E-03 2.01 1.0 T 4 -170.5100912 -0.406702E-06 0.363E-03 2.01 2.5 T 5 -170.5100919 -0.730604E-06 0.956E-04 2.01 9.4 T 6 -170.5100919 -0.100816E-07 0.220E-04 2.01 40.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.070 sec * total energy : -167.7401466 Eh change -0.5736113E-05 Eh gradient norm : 0.0004552 Eh/α predicted -0.2515262E-05 ( -56.15%) displ. norm : 0.1053068 α lambda -0.4306995E-05 maximum displ.: 0.0541130 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -170.5102297 -0.170510E+03 0.723E-03 2.01 0.0 T 2 -170.5102292 0.537402E-06 0.654E-03 2.02 1.4 T 3 -170.5102295 -0.260380E-06 0.733E-03 2.01 1.2 T 4 -170.5102292 0.252658E-06 0.374E-03 2.01 2.4 T 5 -170.5102300 -0.807191E-06 0.109E-03 2.01 8.2 T 6 -170.5102300 -0.124708E-07 0.230E-04 2.01 39.0 T 7 -170.5102300 -0.115355E-08 0.171E-04 2.01 52.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.069 sec * total energy : -167.7401518 Eh change -0.5235424E-05 Eh gradient norm : 0.0004182 Eh/α predicted -0.2167473E-05 ( -58.60%) displ. norm : 0.1136701 α lambda -0.4983260E-05 maximum displ.: 0.0586670 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -170.5103260 -0.170510E+03 0.828E-03 2.02 0.0 T 2 -170.5103259 0.107673E-06 0.642E-03 2.02 1.4 T 3 -170.5103258 0.150276E-06 0.750E-03 2.02 1.2 T 4 -170.5103261 -0.339746E-06 0.341E-03 2.02 2.6 T 5 -170.5103262 -0.892311E-07 0.114E-03 2.02 7.9 T 6 -170.5103262 -0.128410E-07 0.224E-04 2.02 39.9 T 7 -170.5103262 -0.295984E-09 0.168E-04 2.02 53.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -167.7401580 Eh change -0.6184619E-05 Eh gradient norm : 0.0004528 Eh/α predicted -0.2506469E-05 ( -59.47%) displ. norm : 0.1447262 α lambda -0.6216295E-05 maximum displ.: 0.0767097 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -170.5103555 -0.170510E+03 0.113E-02 2.02 0.0 T 2 -170.5103555 0.267549E-07 0.927E-03 2.02 1.0 T 3 -170.5103555 -0.570916E-07 0.857E-03 2.02 1.0 T 4 -170.5103557 -0.168205E-06 0.185E-03 2.02 4.8 T 5 -170.5103558 -0.848977E-07 0.779E-04 2.02 11.5 T 6 -170.5103558 -0.409824E-08 0.314E-04 2.02 28.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.069 sec * total energy : -167.7401659 Eh change -0.7894980E-05 Eh gradient norm : 0.0005533 Eh/α predicted -0.3140508E-05 ( -60.22%) displ. norm : 0.1887490 α lambda -0.8048101E-05 maximum displ.: 0.1025859 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -170.5103138 -0.170510E+03 0.141E-02 2.02 0.0 T 2 -170.5103136 0.260006E-06 0.109E-02 2.02 1.0 T 3 -170.5103131 0.527139E-06 0.127E-02 2.02 1.0 T 4 -170.5103139 -0.881543E-06 0.392E-03 2.02 2.3 T 5 -170.5103141 -0.169231E-06 0.745E-04 2.02 12.0 T 6 -170.5103141 -0.201319E-07 0.298E-04 2.02 30.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.069 sec * total energy : -167.7401763 Eh change -0.1045707E-04 Eh gradient norm : 0.0007165 Eh/α predicted -0.4092314E-05 ( -60.87%) displ. norm : 0.2564977 α lambda -0.1116675E-04 maximum displ.: 0.1420964 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -170.5102280 -0.170510E+03 0.190E-02 2.02 0.0 T 2 -170.5102270 0.101277E-05 0.150E-02 2.01 1.0 T 3 -170.5102256 0.139764E-05 0.186E-02 2.02 1.0 T 4 -170.5102277 -0.209994E-05 0.552E-03 2.02 1.6 T 5 -170.5102286 -0.924751E-06 0.108E-03 2.02 8.3 T 6 -170.5102286 -0.477845E-07 0.420E-04 2.02 21.3 T 7 -170.5102286 -0.317726E-09 0.433E-04 2.02 20.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.069 sec * total energy : -167.7401906 Eh change -0.1423584E-04 Eh gradient norm : 0.0007139 Eh/α predicted -0.5749325E-05 ( -59.61%) displ. norm : 0.3168396 α lambda -0.1315208E-04 maximum displ.: 0.1778817 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -170.5099816 -0.170510E+03 0.221E-02 2.01 0.0 T 2 -170.5099805 0.108350E-05 0.158E-02 2.01 1.0 T 3 -170.5099745 0.592987E-05 0.256E-02 2.01 1.0 T 4 -170.5099806 -0.605573E-05 0.549E-03 2.01 1.6 T 5 -170.5099822 -0.162738E-05 0.128E-03 2.01 7.0 T 6 -170.5099823 -0.302369E-07 0.361E-04 2.01 24.8 T 7 -170.5099823 0.859330E-09 0.358E-04 2.01 25.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -167.7402070 Eh change -0.1639182E-04 Eh gradient norm : 0.0006526 Eh/α predicted -0.6874075E-05 ( -58.06%) displ. norm : 0.3317918 α lambda -0.1272482E-04 maximum displ.: 0.1883594 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -170.5099240 -0.170510E+03 0.218E-02 2.01 0.0 T 2 -170.5099237 0.330260E-06 0.149E-02 2.01 1.0 T 3 -170.5099205 0.320418E-05 0.220E-02 2.01 1.0 T 4 -170.5099241 -0.360488E-05 0.623E-03 2.01 1.4 T 5 -170.5099244 -0.315014E-06 0.826E-04 2.01 10.8 T 6 -170.5099244 -0.170145E-07 0.295E-04 2.01 30.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.069 sec * total energy : -167.7402225 Eh change -0.1550039E-04 Eh gradient norm : 0.0006048 Eh/α predicted -0.6677455E-05 ( -56.92%) displ. norm : 0.3200188 α lambda -0.1112090E-04 maximum displ.: 0.1831953 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.3122493 α energy gain -0.2732425E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020065477196678E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010043 0.010052 0.010140 0.010163 0.010222 0.010301 0.010413 0.010458 0.010504 0.010576 0.010595 Highest eigenvalues 2.021313 2.021709 2.025594 2.030663 2.031494 2.274722 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -170.5099954 -0.170510E+03 0.202E-02 2.01 0.0 T 2 -170.5099952 0.209166E-06 0.151E-02 2.01 1.0 T 3 -170.5099947 0.484047E-06 0.163E-02 2.01 1.0 T 4 -170.5099956 -0.934443E-06 0.208E-03 2.01 4.3 T 5 -170.5099957 -0.566011E-07 0.484E-04 2.01 18.5 T 6 -170.5099957 -0.464294E-08 0.296E-04 2.01 30.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.071 sec * total energy : -167.7402359 Eh change -0.1346544E-04 Eh gradient norm : 0.0005323 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0215428 α lambda -0.2477973E-06 maximum displ.: 0.0098485 α in ANC's #21, #22, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -170.5104242 -0.170510E+03 0.395E-03 2.01 0.0 T 2 -170.5104239 0.334481E-06 0.519E-03 2.01 1.7 T 3 -170.5104243 -0.468839E-06 0.245E-03 2.01 3.6 T 4 -170.5104243 0.894614E-07 0.217E-03 2.01 4.1 T 5 -170.5104244 -0.101716E-06 0.691E-04 2.01 12.9 T 6 -170.5104244 -0.823971E-08 0.121E-04 2.01 73.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.069 sec * total energy : -167.7402397 Eh change -0.3736260E-05 Eh gradient norm : 0.0003718 Eh/α predicted -0.1524175E-05 ( -59.21%) displ. norm : 0.1346100 α lambda -0.1482532E-04 maximum displ.: 0.0585742 α in ANC's #21, #10, #22, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0247469 Eh -15.5289 kcal/mol total RMSD : 1.1044450 a0 0.5844 Å total power (kW/mol): -0.9554848 (step) -4.9070 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.241 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.500 sec ( 3.777%) ANC generation ... 0 min, 0.048 sec ( 0.360%) coordinate transformation ... 0 min, 0.007 sec ( 0.049%) single point calculation ... 0 min, 12.594 sec ( 95.111%) optimization log ... 0 min, 0.064 sec ( 0.487%) hessian update ... 0 min, 0.005 sec ( 0.041%) rational function ... 0 min, 0.016 sec ( 0.124%) ================ final structure: ================ 125 xtb: 6.5.1 (b24c23e) N -3.48812508901663 -3.65894890749832 1.67803125832730 C -3.01009141376759 -4.51716725618933 0.61377461976127 C -2.60119997118987 -5.85214620316009 1.23464984244576 N -3.47885590067946 -6.13902242624316 2.37711736038037 C -4.81735449318933 -6.54204095045967 1.92016291683092 C -5.82172289937921 -6.25728500893088 3.03336489186795 N -5.51420121097221 -4.96744639620218 3.63001547856432 Mo -3.73422422352620 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6.43077156056135 C 3.16344705691849 -7.49795291326652 6.24291609540550 C 4.09375509458392 -7.20947859729335 7.39460098981969 C 4.62041054086499 -8.23388080351872 8.16872034018199 C 5.47436203473100 -7.95456098368761 9.22278152265263 C 5.80857976572901 -6.64425965488245 9.51757500010540 C 5.28436751857172 -5.61484828060551 8.75235046925990 C 4.43293831270885 -5.89627247658537 7.70001553696805 C 1.55424244765218 -5.63882644483197 5.70166827831718 C 0.35743814350566 -4.97360021866998 5.89648516590199 H -4.78873138731868 -2.54819986207973 -0.46978817465069 H -3.07744029254294 -2.20619850129134 -0.77774757709988 H -4.16316087629382 -0.91958966238441 -0.25804608228974 H -4.46744715275032 -1.86263611781855 1.92044994576313 H -2.31778957039922 -0.51667652068814 1.25814329712119 H -2.45476967834082 -1.25054836394511 2.86443132919776 H -1.27376752936790 -3.32739335512852 3.41862727416774 H 0.75174348056536 -4.70425059392957 3.00429820663342 H 2.97722789966567 -4.25415427463621 0.03313735891536 H 2.13240942786059 -5.65351216558189 0.68837259406664 H 3.08690044480325 -2.58158447387291 2.58600026679379 H 4.68120111169014 -2.60209896579900 4.45575569056845 H 5.91678057703818 -4.66818327463630 5.01090032212400 H 5.53860034992338 -6.71209838095069 3.68434105975702 H 3.91984003664106 -6.70258534421998 1.83519294795477 H 1.42655451827524 -2.63526865552679 -0.65848236259107 H -0.58820284960609 -1.29503280692466 -0.28322783427297 H -6.73826320795642 -5.67166173913856 5.93599523152248 H -8.15658031991671 -4.63581440989674 5.75501167093418 H -7.95012704899004 -6.02309126654654 4.69192498349424 H -6.25797361230059 -3.48338210019018 4.83395119764161 H -6.95699542724104 -3.26191290370142 2.40777339163197 H -8.19288020524867 -4.50666549688800 2.71309103764032 H -10.22177434086503 -3.95306308147339 3.86616370477810 H -11.66336825199142 -2.25973449205890 4.89604413699770 H -10.47793751883111 1.17815040388509 5.81254436576728 H -11.84077295613016 0.55590625710459 4.87336709352995 H -13.68713348448100 -0.23102141643573 6.09496879238347 H -14.67316076545229 -1.15167435940778 8.14827152024744 H -13.23266819557839 -1.71012218236908 10.07300270901623 H -10.79699484440129 -1.33664365262769 9.92872419080553 H -9.81049738723644 -0.41596838424627 7.86936535176051 H -8.43585519491906 0.52765977227411 4.84492027596021 H -6.99200311632832 -1.16240159305128 3.80711460983550 H -4.32806038054656 -7.06178321059696 6.11142771412605 H -2.71841692131940 -7.39511153485852 6.77465251712434 H -3.90432002460093 -6.52298654227311 7.73539364874192 H -3.89583942183597 -4.61427837576400 6.29425013396635 H -1.76108436481602 -3.67497189474863 6.67820558079333 H -2.17546427874035 -4.72654391500944 8.04343930583014 H -0.94112360248600 -6.90977225299007 8.33247304041446 H 1.17138272753583 -8.09659601621676 7.97354189284480 H 3.63012827457981 -7.15871060790855 5.31507265361260 H 2.99494214220777 -8.57482166244624 6.17523206688770 H 4.36744902014009 -9.26157618392814 7.94599408687679 H 5.87988020371650 -8.76250638281310 9.81529240991137 H 6.47548974644232 -6.42534663495035 10.33904934979182 H 5.54169533250617 -4.58962013275441 8.97836369744170 H 4.02547971129296 -5.09132248358196 7.10547691092917 H 2.26913973325291 -5.26405866097846 4.98221841891639 H 0.14704042225042 -4.07390803896111 5.33535583459421 N -3.95377078230125 -2.78402166304229 4.37270787739553 N -3.99915198909078 -1.70359678624532 4.92657872437578 H -4.65669003757113 -1.55869721582883 5.69752264709331 Bond Distances (Angstroems) --------------------------- N1-C2=1.4483 N1-Mo8=1.9120 N1-C25=1.4544 C2-N1=1.4483 C2-C3=1.5280 C2-H20=1.0970 C2-H21=1.1014 C3-C2=1.5280 C3-N4=1.4689 C3-H22=1.0950 C3-H23=1.0985 N4-C3=1.4689 N4-C5=1.4706 N4-Mo8=2.1629 N4-C11=1.4730 C5-N4=1.4706 C5-C6=1.5261 C5-H18=1.0943 C5-H19=1.0976 C6-C5=1.5261 C6-N7=1.4540 C6-H16=1.0948 C6-H17=1.1011 N7-C6=1.4540 N7-Mo8=1.9122 N7-C41=1.4498 Mo8-N1=1.9120 Mo8-N4=2.1629 Mo8-N7=1.9122 Mo8-N9=1.9212 Mo8-N123=1.7696 N9-Mo8=1.9212 N9-C10=1.4495 N9-C57=1.4485 C10-N9=1.4495 C10-C11=1.5347 C10-H12=1.0913 C10-H13=1.0983 C11-N4=1.4730 C11-C10=1.5347 C11-H14=1.0934 C11-H15=1.0963 H12-C10=1.0913 H13-C10=1.0983 H14-C11=1.0934 H15-C11=1.0963 H16-C6=1.0948 H17-C6=1.1011 H18-C5=1.0943 H19-C5=1.0976 H20-C2=1.0970 H21-C2=1.1014 H22-C3=1.0950 H23-C3=1.0985 C24-C25=1.5312 C24-H72=1.0880 C24-H73=1.0864 C24-H74=1.0871 C25-N1=1.4544 C25-C24=1.5312 C25-C26=1.5627 C25-H75=1.1017 C26-C25=1.5627 C26-C27=1.4978 C26-H76=1.0901 C26-H77=1.0932 C27-C26=1.4978 C27-C28=1.3940 C27-C39=1.3905 C28-C27=1.3940 C28-C29=1.3840 C28-H78=1.0961 C29-C28=1.3840 C29-C30=1.3915 C29-H79=1.0806 C30-C29=1.3915 C30-C31=1.5036 C30-C38=1.3888 C31-C30=1.5036 C31-C32=1.5084 C31-H80=1.0944 C31-H81=1.0944 C32-C31=1.5084 C32-C33=1.3902 C32-C37=1.3898 C33-C32=1.3902 C33-C34=1.3842 C33-H82=1.0808 C34-C33=1.3842 C34-C35=1.3852 C34-H83=1.0807 C35-C34=1.3852 C35-C36=1.3851 C35-H84=1.0801 C36-C35=1.3851 C36-C37=1.3847 C36-H85=1.0812 C37-C32=1.3898 C37-C36=1.3847 C37-H86=1.0814 C38-C30=1.3888 C38-C39=1.3843 C38-H87=1.0807 C39-C27=1.3905 C39-C38=1.3843 C39-H88=1.0805 C40-C41=1.5309 C40-H89=1.0880 C40-H90=1.0869 C40-H91=1.0865 C41-N7=1.4498 C41-C40=1.5309 C41-C42=1.5500 C41-H92=1.0984 C42-C41=1.5500 C42-C43=1.5005 C42-H93=1.0959 C42-H94=1.0903 C43-C42=1.5005 C43-C44=1.3895 C43-C55=1.3893 C44-C43=1.3895 C44-C45=1.3821 C44-H95=1.0806 C45-C44=1.3821 C45-C46=1.3899 C45-H96=1.0806 C46-C45=1.3899 C46-C47=1.5070 C46-C54=1.3886 C47-C46=1.5070 C47-C48=1.5065 C47-H97=1.0927 C47-H98=1.0934 C48-C47=1.5065 C48-C49=1.3882 C48-C53=1.3905 C49-C48=1.3882 C49-C50=1.3850 C49-H99=1.0816 C50-C49=1.3850 C50-C51=1.3841 C50-H100=1.0809 C51-C50=1.3841 C51-C52=1.3855 C51-H101=1.0805 C52-C51=1.3855 C52-C53=1.3829 C52-H102=1.0808 C53-C48=1.3905 C53-C52=1.3829 C53-H103=1.0810 C54-C46=1.3886 C54-C55=1.3832 C54-H104=1.0813 C55-C43=1.3893 C55-C54=1.3832 C55-H105=1.0821 C56-C57=1.5327 C56-H106=1.0885 C56-H107=1.0858 C56-H108=1.0871 C57-N9=1.4485 C57-C56=1.5327 C57-C58=1.5569 C57-H109=1.1026 C58-C57=1.5569 C58-C59=1.4995 C58-H110=1.0939 C58-H111=1.0913 C59-C58=1.4995 C59-C60=1.3913 C59-C71=1.3900 C60-C59=1.3913 C60-C61=1.3825 C60-H112=1.0805 C61-C60=1.3825 C61-C62=1.3900 C61-H113=1.0808 C62-C61=1.3900 C62-C63=1.5038 C62-C70=1.3886 C63-C62=1.5038 C63-C64=1.5083 C63-H114=1.0926 C63-H115=1.0921 C64-C63=1.5083 C64-C65=1.3878 C64-C69=1.3903 C65-C64=1.3878 C65-C66=1.3850 C65-H116=1.0816 C66-C65=1.3850 C66-C67=1.3840 C66-H117=1.0809 C67-C66=1.3840 C67-C68=1.3857 C67-H118=1.0805 C68-C67=1.3857 C68-C69=1.3826 C68-H119=1.0809 C69-C64=1.3903 C69-C68=1.3826 C69-H120=1.0805 C70-C62=1.3886 C70-C71=1.3830 C70-H121=1.0813 C71-C59=1.3900 C71-C70=1.3830 C71-H122=1.0810 H72-C24=1.0880 H73-C24=1.0864 H74-C24=1.0871 H75-C25=1.1017 H76-C26=1.0901 H77-C26=1.0932 H78-C28=1.0961 H79-C29=1.0806 H80-C31=1.0944 H81-C31=1.0944 H82-C33=1.0808 H83-C34=1.0807 H84-C35=1.0801 H85-C36=1.0812 H86-C37=1.0814 H87-C38=1.0807 H88-C39=1.0805 H89-C40=1.0880 H90-C40=1.0869 H91-C40=1.0865 H92-C41=1.0984 H93-C42=1.0959 H94-C42=1.0903 H95-C44=1.0806 H96-C45=1.0806 H97-C47=1.0927 H98-C47=1.0934 H99-C49=1.0816 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0810 H104-C54=1.0813 H105-C55=1.0821 H106-C56=1.0885 H107-C56=1.0858 H108-C56=1.0871 H109-C57=1.1026 H110-C58=1.0939 H111-C58=1.0913 H112-C60=1.0805 H113-C61=1.0808 H114-C63=1.0926 H115-C63=1.0921 H116-C65=1.0816 H117-C66=1.0809 H118-C67=1.0805 H119-C68=1.0809 H120-C69=1.0805 H121-C70=1.0813 H122-C71=1.0810 N123-Mo8=1.7696 N123-N124=1.2150 N124-N123=1.2150 N124-H125=1.0236 H125-N124=1.0236 C H Rav=1.0882 sigma=0.0071 Rmin=1.0801 Rmax=1.1026 63 C C Rav=1.4319 sigma=0.0645 Rmin=1.3821 Rmax=1.5627 54 N H Rav=1.0236 sigma=0.0000 Rmin=1.0236 Rmax=1.0236 1 N C Rav=1.4575 sigma=0.0098 Rmin=1.4483 Rmax=1.4730 9 N N Rav=1.2150 sigma=0.0000 Rmin=1.2150 Rmax=1.2150 1 Mo N Rav=1.9356 sigma=0.1269 Rmin=1.7696 Rmax=2.1629 5 selected bond angles (degree) -------------------- Mo8-N1-C2=122.34 C25-N1-C2=115.44 C25-N1-Mo8=121.85 C3-C2-N1=107.91 H20-C2-N1=111.59 H20-C2-C3=108.88 H21-C2-N1=110.58 H21-C2-C3=110.76 H21-C2-H20=107.14 N4-C3-C2=109.07 H22-C3-C2=108.71 H22-C3-N4=108.04 H23-C3-C2=111.11 H23-C3-N4=111.12 H23-C3-H22=108.71 C5-N4-C3=110.83 Mo8-N4-C3=107.17 Mo8-N4-C5=106.47 C11-N4-C3=109.77 C11-N4-C5=111.53 C11-N4-Mo8=110.94 C6-C5-N4=108.74 H18-C5-N4=108.46 H18-C5-C6=108.31 H19-C5-N4=111.32 H19-C5-C6=111.35 H19-C5-H18=108.57 N7-C6-C5=109.00 H16-C6-C5=108.75 H16-C6-N7=111.41 H17-C6-C5=110.54 H17-C6-N7=109.70 H17-C6-H16=107.43 Mo8-N7-C6=118.49 C41-N7-C6=113.74 C41-N7-Mo8=127.73 N4-Mo8-N1= 78.18 N7-Mo8-N1=108.46 N7-Mo8-N4= 81.31 N9-Mo8-N1=137.80 N9-Mo8-N4= 78.95 N9-Mo8-N7=102.50 N123-Mo8-N1=102.43 N123-Mo8-N4=179.33 N123-Mo8-N7= 98.21 N123-Mo8-N9=100.72 C10-N9-Mo8=117.27 C57-N9-Mo8=123.10 C57-N9-C10=117.64 C11-C10-N9=105.89 H12-C10-N9=112.97 H12-C10-C11=110.50 H13-C10-N9=110.13 H13-C10-C11=110.23 H13-C10-H12=107.15 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=352.78 C3-C2-N1-C25=165.89 H20-C2-N1-Mo8=233.20 H20-C2-N1-C25= 46.31 H21-C2-N1-Mo8=114.05 H21-C2-N1-C25=287.16 N4-C3-C2-N1= 33.10 N4-C3-C2-H20=154.37 N4-C3-C2-H21=271.93 H22-C3-C2-N1=275.51 H22-C3-C2-H20= 36.79 H22-C3-C2-H21=154.35 H23-C3-C2-N1=155.92 H23-C3-C2-H20=277.20 H23-C3-C2-H21= 34.76 C5-N4-C3-C2= 73.79 C5-N4-C3-H22=191.79 C5-N4-C3-H23=310.96 Mo8-N4-C3-C2=318.00 Mo8-N4-C3-H22= 76.00 Mo8-N4-C3-H23=195.17 C11-N4-C3-C2=197.43 C11-N4-C3-H22=315.43 C11-N4-C3-H23= 74.60 C6-C5-N4-C3=203.80 C6-C5-N4-Mo8=320.02 C6-C5-N4-C11= 81.17 H18-C5-N4-C3=321.38 H18-C5-N4-Mo8= 77.60 H18-C5-N4-C11=198.75 H19-C5-N4-C3= 80.77 H19-C5-N4-Mo8=196.99 H19-C5-N4-C11=318.14 N7-C6-C5-N4= 41.78 N7-C6-C5-H18=284.11 N7-C6-C5-H19=164.79 H16-C6-C5-N4=163.42 H16-C6-C5-H18= 45.75 H16-C6-C5-H19=286.43 H17-C6-C5-N4=281.13 H17-C6-C5-H18=163.46 H17-C6-C5-H19= 44.14 Mo8-N7-C6-C5=336.82 Mo8-N7-C6-H16=216.81 Mo8-N7-C6-H17= 97.99 C41-N7-C6-C5=154.59 C41-N7-C6-H16= 34.58 C41-N7-C6-H17=275.75 N4-Mo8-N1-C2=347.26 N4-Mo8-N1-C25=174.59 N7-Mo8-N1-C2=270.71 N7-Mo8-N1-C25= 98.04 N9-Mo8-N1-C2= 45.77 N9-Mo8-N1-C25=233.10 N123-Mo8-N1-C2=167.55 N123-Mo8-N1-C25=354.88 N1-Mo8-N4-C3= 30.20 N1-Mo8-N4-C5=271.54 N1-Mo8-N4-C11=150.02 N7-Mo8-N4-C3=141.25 N7-Mo8-N4-C5= 22.60 N7-Mo8-N4-C11=261.07 N9-Mo8-N4-C3=245.90 N9-Mo8-N4-C5=127.25 N9-Mo8-N4-C11= 5.73 N123-Mo8-N4-C3=185.33 N123-Mo8-N4-C5= 66.67 N123-Mo8-N4-C11=305.15 N1-Mo8-N7-C6= 75.00 N1-Mo8-N7-C41=257.59 N4-Mo8-N7-C6= 0.63 N4-Mo8-N7-C41=183.22 N9-Mo8-N7-C6=284.07 N9-Mo8-N7-C41=106.66 N123-Mo8-N7-C6=181.11 N123-Mo8-N7-C41= 3.69 C10-N9-Mo8-N1=324.69 C10-N9-Mo8-N4= 22.95 C10-N9-Mo8-N7=101.36 C10-N9-Mo8-N123=202.36 C57-N9-Mo8-N1=161.13 C57-N9-Mo8-N4=219.39 C57-N9-Mo8-N7=297.80 C57-N9-Mo8-N123= 38.80 C11-C10-N9-Mo8=314.46 C11-C10-N9-C57=118.94 H12-C10-N9-Mo8=193.39 H12-C10-N9-C57=357.87 H13-C10-N9-Mo8= 73.62 H13-C10-N9-C57=238.10 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 314 : : # atomic orbitals 313 : : # shells 187 : : # 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 -170.5104244 -0.170510E+03 0.104E-04 2.01 0.0 T 2 -170.5104244 0.282824E-09 0.229E-04 2.01 39.0 T 3 -170.5104244 -0.416378E-09 0.263E-05 2.01 339.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7194231 -19.5765 ... ... ... ... 152 2.0000 -0.4004579 -10.8970 153 2.0000 -0.3972192 -10.8089 154 2.0000 -0.3953008 -10.7567 155 2.0000 -0.3886571 -10.5759 156 2.0000 -0.3811081 -10.3705 157 2.0000 -0.3765792 -10.2472 158 1.0000 -0.3537402 -9.6258 (HOMO) 159 -0.2799879 -7.6189 (LUMO) 160 -0.2503898 -6.8135 161 -0.2427970 -6.6068 162 -0.2408949 -6.5551 163 -0.2356179 -6.4115 ... ... ... 313 1.6189716 44.0545 ------------------------------------------------------------- HL-Gap 0.0737524 Eh 2.0069 eV Fermi-level -0.3410099 Eh -9.2794 eV SCC (total) 0 d, 0 h, 0 min, 0.127 sec SCC setup ... 0 min, 0.002 sec ( 1.855%) Dispersion ... 0 min, 0.002 sec ( 1.511%) classical contributions ... 0 min, 0.000 sec ( 0.229%) integral evaluation ... 0 min, 0.012 sec ( 9.538%) iterations ... 0 min, 0.040 sec ( 31.289%) molecular gradient ... 0 min, 0.069 sec ( 54.732%) printout ... 0 min, 0.001 sec ( 0.828%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.740239652895 Eh :: :: total w/o Gsasa/hb -167.684907378188 Eh :: :: gradient norm 0.000373748840 Eh/a0 :: :: HOMO-LUMO gap 2.006903687422 eV :: ::.................................................:: :: SCC energy -170.510424365281 Eh :: :: -> isotropic ES 0.109746536662 Eh :: :: -> anisotropic ES 0.013114951961 Eh :: :: -> anisotropic XC 0.110053230960 Eh :: :: -> dispersion -0.174963066743 Eh :: :: -> Gsolv -0.099298907273 Eh :: :: -> Gelec -0.043966632566 Eh :: :: -> Gsasa -0.059856154578 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.763091273873 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00037 estimated CPU time 56.21 min estimated wall time 7.03 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 5.35 6.87 9.42 13.18 14.34 18.44 eigval : 21.39 22.04 22.38 27.26 32.08 35.82 eigval : 38.32 42.60 43.93 51.46 55.94 59.13 eigval : 64.84 69.94 73.17 78.22 85.12 95.70 eigval : 103.83 105.97 110.08 116.01 134.89 141.02 eigval : 152.91 153.78 163.74 171.59 182.38 187.41 eigval : 192.54 205.72 208.85 217.66 222.86 226.28 eigval : 238.03 245.01 252.92 261.99 270.43 276.86 eigval : 280.79 285.39 292.35 295.34 306.17 312.80 eigval : 316.02 322.14 334.71 340.53 349.26 361.67 eigval : 363.37 364.58 368.71 371.15 373.85 375.71 eigval : 379.07 381.86 383.99 385.90 389.97 402.53 eigval : 414.50 416.80 421.92 426.22 433.86 434.38 eigval : 445.96 449.82 456.04 461.48 469.73 493.85 eigval : 495.38 496.64 522.50 532.24 538.39 554.87 eigval : 573.25 574.66 577.36 588.27 590.24 590.58 eigval : 591.17 595.64 611.07 612.02 612.15 638.86 eigval : 646.87 649.25 650.50 658.13 662.31 669.09 eigval : 680.97 705.92 708.28 741.36 743.75 743.81 eigval : 760.80 765.39 789.76 796.82 804.85 814.38 eigval : 815.69 825.51 835.76 838.16 842.34 851.78 eigval : 860.85 863.30 865.78 876.83 877.95 878.43 eigval : 878.59 881.62 882.72 883.47 888.24 890.22 eigval : 900.62 901.57 903.94 908.07 910.70 911.46 eigval : 914.30 920.45 925.97 927.92 928.35 929.50 eigval : 930.00 930.72 932.28 932.72 933.78 934.65 eigval : 935.11 937.06 938.87 943.63 967.28 969.93 eigval : 983.19 986.97 987.06 987.17 990.00 993.10 eigval : 1017.77 1020.17 1022.00 1031.52 1036.03 1039.25 eigval : 1041.30 1054.09 1061.61 1066.79 1070.07 1077.91 eigval : 1082.21 1084.60 1085.19 1085.67 1091.60 1095.22 eigval : 1096.73 1100.02 1116.46 1117.00 1121.48 1121.85 eigval : 1127.13 1136.20 1138.24 1138.97 1145.39 1151.52 eigval : 1152.36 1154.25 1159.02 1162.42 1179.83 1180.92 eigval : 1183.47 1186.42 1192.52 1193.74 1196.94 1198.42 eigval : 1199.38 1200.27 1201.65 1202.63 1203.73 1208.81 eigval : 1210.55 1211.41 1212.89 1214.89 1221.64 1225.91 eigval : 1226.33 1226.68 1231.63 1236.95 1242.48 1246.17 eigval : 1255.14 1260.69 1263.77 1271.67 1274.75 1275.79 eigval : 1276.58 1287.57 1289.33 1290.01 1291.69 1297.22 eigval : 1302.25 1302.69 1305.51 1307.24 1308.06 1315.84 eigval : 1318.22 1322.21 1322.99 1323.29 1324.51 1325.17 eigval : 1326.72 1327.86 1329.36 1330.90 1332.04 1340.85 eigval : 1345.02 1393.81 1401.14 1404.54 1411.92 1418.70 eigval : 1419.27 1438.03 1439.70 1440.65 1447.24 1452.42 eigval : 1456.77 1459.79 1460.68 1461.03 1461.38 1462.23 eigval : 1462.70 1470.49 1477.64 1478.98 1479.45 1480.06 eigval : 1480.13 1484.70 1487.01 1492.37 1494.27 1498.61 eigval : 1499.46 1499.78 1504.26 1506.54 1572.46 1581.27 eigval : 1583.37 1588.18 1591.43 1591.54 1599.80 1601.92 eigval : 1602.67 1602.85 1607.84 1610.08 1724.03 2836.87 eigval : 2841.55 2846.19 2848.71 2872.81 2891.09 2891.46 eigval : 2904.32 2912.36 2916.21 2925.27 2927.32 2939.05 eigval : 2940.91 2951.21 2955.09 2956.36 2958.08 2960.89 eigval : 2967.13 2968.94 2970.59 2970.90 2977.19 2983.42 eigval : 2988.82 2991.46 2999.26 3021.06 3028.24 3028.63 eigval : 3042.27 3042.92 3043.23 3049.20 3050.15 3051.57 eigval : 3053.88 3059.33 3059.43 3060.88 3064.42 3064.47 eigval : 3065.78 3067.71 3070.07 3070.14 3070.46 3070.57 eigval : 3070.73 3070.74 3071.83 3075.21 3076.73 3077.88 eigval : 3079.51 3081.54 3083.02 3083.37 3083.86 3086.42 eigval : 3087.20 3089.66 3157.70 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7194232 -19.5765 ... ... ... ... 146 2.0000 -0.4121221 -11.2144 147 2.0000 -0.4102199 -11.1627 148 2.0000 -0.4084762 -11.1152 149 2.0000 -0.4081433 -11.1061 150 2.0000 -0.4042222 -10.9994 151 2.0000 -0.4030518 -10.9676 152 2.0000 -0.4004579 -10.8970 153 2.0000 -0.3972192 -10.8089 154 2.0000 -0.3953009 -10.7567 155 2.0000 -0.3886571 -10.5759 156 2.0000 -0.3811082 -10.3705 157 2.0000 -0.3765792 -10.2472 158 1.0000 -0.3537403 -9.6258 (HOMO) 159 -0.2799881 -7.6189 (LUMO) 160 -0.2503899 -6.8135 161 -0.2427969 -6.6068 162 -0.2408948 -6.5551 163 -0.2356179 -6.4115 164 -0.2328581 -6.3364 165 -0.2323471 -6.3225 166 -0.2311751 -6.2906 167 -0.2307885 -6.2801 168 -0.2299213 -6.2565 169 -0.2276621 -6.1950 ... ... ... 313 1.6189713 44.0545 ------------------------------------------------------------- HL-Gap 0.0737522 Eh 2.0069 eV Fermi-level -0.3410100 Eh -9.2794 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.251 26.533 7.650 2 6 C 3.847 0.012 20.344 6.416 3 6 C 3.870 -0.010 20.719 6.472 4 7 N 3.555 -0.114 23.472 7.196 5 6 C 3.872 -0.012 20.753 6.478 6 6 C 3.891 0.007 20.404 6.422 7 7 N 2.677 -0.238 26.230 7.606 8 42 Mo 5.273 0.460 366.603 39.380 9 7 N 2.680 -0.244 26.359 7.625 10 6 C 3.900 0.009 20.378 6.417 11 6 C 3.827 -0.011 20.758 6.483 12 1 H 0.924 0.069 2.095 2.264 13 1 H 0.923 0.063 2.167 2.302 14 1 H 0.924 0.084 1.941 2.179 15 1 H 0.924 0.069 2.093 2.263 16 1 H 0.924 0.067 2.118 2.276 17 1 H 0.923 0.060 2.202 2.320 18 1 H 0.924 0.085 1.932 2.174 19 1 H 0.924 0.070 2.091 2.261 20 1 H 0.924 0.063 2.159 2.298 21 1 H 0.923 0.056 2.243 2.342 22 1 H 0.924 0.081 1.969 2.195 23 1 H 0.923 0.068 2.113 2.273 24 6 C 3.752 -0.117 22.801 6.809 25 6 C 3.894 0.059 19.547 6.285 26 6 C 3.807 -0.081 22.038 6.683 27 6 C 2.967 0.019 27.591 8.616 28 6 C 2.922 -0.034 28.854 8.809 29 6 C 2.922 -0.040 28.997 8.831 30 6 C 2.968 0.016 27.643 8.624 31 6 C 3.813 -0.070 21.830 6.650 32 6 C 2.969 0.016 27.653 8.626 33 6 C 2.924 -0.037 28.925 8.820 34 6 C 2.919 -0.030 28.761 8.794 35 6 C 2.919 -0.033 28.810 8.802 36 6 C 2.919 -0.031 28.774 8.796 37 6 C 2.924 -0.041 29.017 8.834 38 6 C 2.922 -0.039 28.977 8.828 39 6 C 2.922 -0.039 28.959 8.825 40 6 C 3.752 -0.118 22.828 6.813 41 6 C 3.855 0.057 19.592 6.295 42 6 C 3.808 -0.073 21.893 6.661 43 6 C 2.970 0.007 27.866 8.659 44 6 C 2.923 -0.041 29.014 8.833 45 6 C 2.924 -0.039 28.962 8.825 46 6 C 2.972 0.014 27.686 8.631 47 6 C 3.813 -0.068 21.800 6.646 48 6 C 2.971 0.017 27.637 8.623 49 6 C 2.924 -0.039 28.973 8.827 50 6 C 2.919 -0.032 28.796 8.800 51 6 C 2.920 -0.035 28.865 8.810 52 6 C 2.919 -0.032 28.806 8.801 53 6 C 2.925 -0.039 28.962 8.825 54 6 C 2.923 -0.042 29.031 8.836 55 6 C 2.924 -0.044 29.084 8.844 56 6 C 3.752 -0.115 22.771 6.805 57 6 C 3.877 0.061 19.520 6.282 58 6 C 3.806 -0.071 21.846 6.654 59 6 C 2.967 0.011 27.775 8.645 60 6 C 2.923 -0.043 29.056 8.840 61 6 C 2.923 -0.040 28.989 8.830 62 6 C 2.972 0.015 27.674 8.629 63 6 C 3.814 -0.070 21.830 6.650 64 6 C 2.972 0.017 27.638 8.623 65 6 C 2.924 -0.040 28.991 8.830 66 6 C 2.919 -0.032 28.805 8.801 67 6 C 2.920 -0.035 28.872 8.811 68 6 C 2.919 -0.032 28.798 8.800 69 6 C 2.925 -0.038 28.955 8.824 70 6 C 2.922 -0.041 29.011 8.833 71 6 C 2.924 -0.041 29.027 8.835 72 1 H 0.925 0.050 2.314 2.379 73 1 H 0.925 0.056 2.248 2.345 74 1 H 0.925 0.053 2.286 2.364 75 1 H 0.923 0.057 2.233 2.337 76 1 H 0.925 0.062 2.172 2.305 77 1 H 0.924 0.067 2.116 2.275 78 1 H 0.926 0.071 2.076 2.253 79 1 H 0.926 0.043 2.409 2.427 80 1 H 0.924 0.052 2.291 2.367 81 1 H 0.924 0.056 2.245 2.343 82 1 H 0.926 0.031 2.569 2.506 83 1 H 0.926 0.027 2.625 2.534 84 1 H 0.926 0.026 2.638 2.540 85 1 H 0.926 0.027 2.631 2.536 86 1 H 0.925 0.031 2.565 2.505 87 1 H 0.926 0.036 2.499 2.472 88 1 H 0.926 0.042 2.426 2.436 89 1 H 0.925 0.054 2.276 2.359 90 1 H 0.925 0.052 2.295 2.369 91 1 H 0.925 0.054 2.271 2.356 92 1 H 0.923 0.051 2.305 2.374 93 1 H 0.924 0.058 2.228 2.334 94 1 H 0.924 0.053 2.280 2.361 95 1 H 0.926 0.037 2.492 2.469 96 1 H 0.926 0.031 2.577 2.510 97 1 H 0.924 0.048 2.351 2.398 98 1 H 0.924 0.048 2.347 2.396 99 1 H 0.925 0.029 2.599 2.521 100 1 H 0.926 0.027 2.622 2.532 101 1 H 0.926 0.027 2.630 2.536 102 1 H 0.926 0.029 2.595 2.519 103 1 H 0.926 0.031 2.567 2.505 104 1 H 0.925 0.031 2.569 2.507 105 1 H 0.925 0.031 2.572 2.508 106 1 H 0.925 0.054 2.269 2.355 107 1 H 0.925 0.057 2.231 2.336 108 1 H 0.925 0.053 2.285 2.364 109 1 H 0.923 0.057 2.239 2.340 110 1 H 0.924 0.050 2.318 2.381 111 1 H 0.924 0.056 2.251 2.346 112 1 H 0.926 0.037 2.484 2.465 113 1 H 0.926 0.031 2.575 2.509 114 1 H 0.924 0.053 2.289 2.366 115 1 H 0.924 0.047 2.359 2.402 116 1 H 0.925 0.030 2.592 2.518 117 1 H 0.926 0.027 2.635 2.539 118 1 H 0.926 0.025 2.658 2.549 119 1 H 0.926 0.027 2.628 2.535 120 1 H 0.926 0.034 2.532 2.488 121 1 H 0.925 0.032 2.554 2.499 122 1 H 0.926 0.039 2.467 2.456 123 7 N 1.837 -0.135 24.715 7.367 124 7 N 1.892 -0.172 25.523 7.490 125 1 H 0.859 0.165 1.303 1.788 Mol. C6AA /au·bohr⁶ : 177885.116475 Mol. C8AA /au·bohr⁸ : 4678403.479231 Mol. α(0) /au : 670.917434 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 3.297 -- 8 Mo 1.071 2 C 1.002 25 C 0.990 2 6 C 3.983 -- 1 N 1.002 3 C 0.986 20 H 0.947 21 H 0.945 3 6 C 3.969 -- 2 C 0.986 4 N 0.968 23 H 0.964 22 H 0.943 4 7 N 3.461 -- 3 C 0.968 11 C 0.966 5 C 0.965 8 Mo 0.410 5 6 C 3.967 -- 6 C 0.989 4 N 0.965 19 H 0.964 18 H 0.945 6 6 C 3.983 -- 7 N 0.992 5 C 0.989 16 H 0.956 17 H 0.942 7 7 N 3.376 -- 8 Mo 1.144 6 C 0.992 41 C 0.991 8 42 Mo 6.941 -- 123 N 1.580 7 N 1.144 1 N 1.071 9 N 1.052 4 N 0.410 124 N 0.387 9 7 N 3.281 -- 8 Mo 1.052 10 C 1.001 57 C 0.996 10 6 C 3.983 -- 9 N 1.001 11 C 0.973 12 H 0.955 13 H 0.934 11 6 C 3.956 -- 10 C 0.973 4 N 0.966 15 H 0.964 14 H 0.951 12 1 H 0.994 -- 10 C 0.955 13 1 H 0.992 -- 10 C 0.934 14 1 H 0.992 -- 11 C 0.951 15 1 H 0.994 -- 11 C 0.964 16 1 H 0.994 -- 6 C 0.956 17 1 H 0.994 -- 6 C 0.942 18 1 H 0.992 -- 5 C 0.945 19 1 H 0.994 -- 5 C 0.964 20 1 H 0.990 -- 2 C 0.947 21 1 H 0.992 -- 2 C 0.945 22 1 H 0.993 -- 3 C 0.943 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.990 -- 25 C 1.000 74 H 0.983 73 H 0.980 72 H 0.980 25 6 C 3.970 -- 24 C 1.000 1 N 0.990 26 C 0.935 75 H 0.923 26 6 C 3.983 -- 27 C 1.018 76 H 0.969 77 H 0.948 25 C 0.935 27 6 C 3.987 -- 39 C 1.406 28 C 1.385 26 C 1.018 30 C 0.105 28 6 C 3.986 -- 29 C 1.448 27 C 1.385 78 H 0.877 38 C 0.105 29 6 C 3.989 -- 28 C 1.448 30 C 1.399 79 H 0.961 39 C 0.108 30 6 C 3.983 -- 38 C 1.412 29 C 1.399 31 C 1.009 27 C 0.105 31 6 C 3.995 -- 30 C 1.009 32 C 1.000 80 H 0.956 81 H 0.955 32 6 C 3.988 -- 37 C 1.413 33 C 1.411 31 C 1.000 35 C 0.110 33 6 C 3.992 -- 34 C 1.446 32 C 1.411 82 H 0.969 36 C 0.111 34 6 C 3.993 -- 33 C 1.446 35 C 1.437 83 H 0.971 37 C 0.111 35 6 C 3.992 -- 34 C 1.437 36 C 1.437 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 37 C 1.443 35 C 1.437 85 H 0.970 33 C 0.111 37 6 C 3.991 -- 36 C 1.443 32 C 1.413 86 H 0.969 34 C 0.111 38 6 C 3.989 -- 39 C 1.445 30 C 1.412 87 H 0.968 28 C 0.105 39 6 C 3.988 -- 38 C 1.445 27 C 1.406 88 H 0.968 29 C 0.108 40 6 C 3.990 -- 41 C 0.995 90 H 0.982 91 H 0.982 89 H 0.979 41 6 C 3.978 -- 40 C 0.995 7 N 0.991 42 C 0.952 92 H 0.923 42 6 C 3.989 -- 43 C 1.014 94 H 0.969 41 C 0.952 93 H 0.951 43 6 C 3.987 -- 55 C 1.408 44 C 1.406 42 C 1.014 46 C 0.105 44 6 C 3.989 -- 45 C 1.453 43 C 1.406 95 H 0.968 54 C 0.106 45 6 C 3.992 -- 44 C 1.453 46 C 1.406 96 H 0.969 55 C 0.110 46 6 C 3.986 -- 54 C 1.411 45 C 1.406 47 C 0.998 43 C 0.105 47 6 C 3.996 -- 48 C 1.000 46 C 0.998 97 H 0.964 98 H 0.960 48 6 C 3.988 -- 49 C 1.417 53 C 1.407 47 C 1.000 51 C 0.110 49 6 C 3.991 -- 50 C 1.440 48 C 1.417 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.440 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.452 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.452 48 C 1.407 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.448 46 C 1.411 104 H 0.969 44 C 0.106 55 6 C 3.990 -- 54 C 1.448 43 C 1.408 105 H 0.966 45 C 0.110 56 6 C 3.989 -- 57 C 0.991 108 H 0.983 107 H 0.975 106 H 0.974 57 6 C 3.969 -- 9 N 0.996 56 C 0.991 58 C 0.939 109 H 0.917 58 6 C 3.976 -- 59 C 1.018 111 H 0.966 110 H 0.963 57 C 0.939 59 6 C 3.986 -- 71 C 1.404 60 C 1.400 58 C 1.018 62 C 0.104 60 6 C 3.987 -- 61 C 1.455 59 C 1.400 112 H 0.968 70 C 0.106 61 6 C 3.991 -- 60 C 1.455 62 C 1.404 113 H 0.970 71 C 0.108 62 6 C 3.983 -- 70 C 1.409 61 C 1.404 63 C 1.001 59 C 0.104 63 6 C 3.996 -- 62 C 1.001 64 C 0.994 115 H 0.967 114 H 0.957 64 6 C 3.987 -- 65 C 1.418 69 C 1.406 63 C 0.994 67 C 0.109 65 6 C 3.991 -- 66 C 1.439 64 C 1.418 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 67 C 1.444 65 C 1.439 117 H 0.971 69 C 0.112 67 6 C 3.991 -- 66 C 1.444 68 C 1.433 118 H 0.972 64 C 0.109 68 6 C 3.993 -- 69 C 1.452 67 C 1.433 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.452 64 C 1.406 120 H 0.968 66 C 0.112 70 6 C 3.990 -- 71 C 1.448 62 C 1.409 121 H 0.966 60 C 0.106 71 6 C 3.987 -- 70 C 1.448 59 C 1.404 122 H 0.961 61 C 0.108 72 1 H 0.997 -- 24 C 0.980 73 1 H 0.996 -- 24 C 0.980 74 1 H 0.997 -- 24 C 0.983 75 1 H 0.990 -- 25 C 0.923 76 1 H 0.994 -- 26 C 0.969 77 1 H 0.994 -- 26 C 0.948 78 1 H 0.994 -- 28 C 0.877 79 1 H 0.998 -- 29 C 0.961 80 1 H 0.997 -- 31 C 0.956 81 1 H 0.996 -- 31 C 0.955 82 1 H 0.999 -- 33 C 0.969 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.998 -- 38 C 0.968 88 1 H 0.998 -- 39 C 0.968 89 1 H 0.997 -- 40 C 0.979 90 1 H 0.997 -- 40 C 0.982 91 1 H 0.997 -- 40 C 0.982 92 1 H 0.996 -- 41 C 0.923 93 1 H 0.996 -- 42 C 0.951 94 1 H 0.997 -- 42 C 0.969 95 1 H 0.998 -- 44 C 0.968 96 1 H 0.999 -- 45 C 0.969 97 1 H 0.997 -- 47 C 0.964 98 1 H 0.997 -- 47 C 0.960 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.966 106 1 H 0.996 -- 56 C 0.974 107 1 H 0.996 -- 56 C 0.975 108 1 H 0.997 -- 56 C 0.983 109 1 H 0.993 -- 57 C 0.917 110 1 H 0.997 -- 58 C 0.963 111 1 H 0.994 -- 58 C 0.966 112 1 H 0.998 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.970 114 1 H 0.997 -- 63 C 0.957 115 1 H 0.997 -- 63 C 0.967 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.968 121 1 H 0.999 -- 70 C 0.966 122 1 H 0.998 -- 71 C 0.961 123 7 N 3.373 -- 124 N 1.657 8 Mo 1.580 124 7 N 2.986 -- 123 N 1.657 125 H 0.885 8 Mo 0.387 125 1 H 0.966 -- 124 N 0.885 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.767 -10.146 5.015 full: -6.676 -10.576 5.039 34.273 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -19.692 97.909 70.174 -61.376 -83.509 -50.482 q+dip: -18.682 97.030 73.928 -59.360 -91.003 -55.246 full: -19.384 98.165 72.815 -59.947 -88.282 -53.431 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 893.0879544 center of mass at/Å : -2.8088245 -4.1652714 4.4499506 moments of inertia/u·Å² : 0.7704713E+04 0.2771134E+05 0.3157200E+05 rotational constants/cm⁻¹ : 0.2187964E-02 0.6083297E-03 0.5339425E-03 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4483430 2 6 C 3 6 C 1.5280208 3 6 C 4 7 N 1.4689487 4 7 N 5 6 C 1.4706496 5 6 C 6 6 C 1.5261261 6 6 C 7 7 N 1.4540445 1 7 N 8 42 Mo 1.9119718 7 7 N 8 42 Mo 1.9121931 8 42 Mo 9 7 N 1.9211917 (max) 9 7 N 10 6 C 1.4494589 4 7 N 11 6 C 1.4730393 10 6 C 11 6 C 1.5346731 10 6 C 12 1 H 1.0913201 10 6 C 13 1 H 1.0983380 11 6 C 14 1 H 1.0933982 11 6 C 15 1 H 1.0963027 6 6 C 16 1 H 1.0947757 6 6 C 17 1 H 1.1011060 5 6 C 18 1 H 1.0942512 5 6 C 19 1 H 1.0975770 2 6 C 20 1 H 1.0969721 2 6 C 21 1 H 1.1014007 3 6 C 22 1 H 1.0950492 3 6 C 23 1 H 1.0985460 1 7 N 25 6 C 1.4543901 24 6 C 25 6 C 1.5312137 27 6 C 28 6 C 1.3940301 28 6 C 29 6 C 1.3840498 29 6 C 30 6 C 1.3915472 32 6 C 33 6 C 1.3901708 33 6 C 34 6 C 1.3841902 34 6 C 35 6 C 1.3851918 35 6 C 36 6 C 1.3850619 32 6 C 37 6 C 1.3897711 36 6 C 37 6 C 1.3846977 30 6 C 38 6 C 1.3887639 27 6 C 39 6 C 1.3904584 38 6 C 39 6 C 1.3843018 7 7 N 41 6 C 1.4498137 40 6 C 41 6 C 1.5308500 43 6 C 44 6 C 1.3894937 44 6 C 45 6 C 1.3821001 45 6 C 46 6 C 1.3899019 48 6 C 49 6 C 1.3881773 49 6 C 50 6 C 1.3849864 50 6 C 51 6 C 1.3840530 51 6 C 52 6 C 1.3855401 48 6 C 53 6 C 1.3904773 52 6 C 53 6 C 1.3828528 46 6 C 54 6 C 1.3885782 43 6 C 55 6 C 1.3893440 54 6 C 55 6 C 1.3832163 9 7 N 57 6 C 1.4484780 56 6 C 57 6 C 1.5327091 59 6 C 60 6 C 1.3913455 60 6 C 61 6 C 1.3824932 61 6 C 62 6 C 1.3899726 64 6 C 65 6 C 1.3878137 65 6 C 66 6 C 1.3850264 66 6 C 67 6 C 1.3840139 67 6 C 68 6 C 1.3856606 64 6 C 69 6 C 1.3902640 68 6 C 69 6 C 1.3825847 62 6 C 70 6 C 1.3886043 59 6 C 71 6 C 1.3900388 70 6 C 71 6 C 1.3830475 24 6 C 72 1 H 1.0879606 24 6 C 73 1 H 1.0863597 24 6 C 74 1 H 1.0871189 25 6 C 75 1 H 1.1017357 26 6 C 76 1 H 1.0900714 26 6 C 77 1 H 1.0932473 28 6 C 78 1 H 1.0961205 29 6 C 79 1 H 1.0806357 31 6 C 80 1 H 1.0943546 31 6 C 81 1 H 1.0943601 33 6 C 82 1 H 1.0808013 34 6 C 83 1 H 1.0806993 35 6 C 84 1 H 1.0801448 (min) 36 6 C 85 1 H 1.0811559 37 6 C 86 1 H 1.0813810 38 6 C 87 1 H 1.0807246 39 6 C 88 1 H 1.0804851 40 6 C 89 1 H 1.0879818 40 6 C 90 1 H 1.0868616 40 6 C 91 1 H 1.0864769 41 6 C 92 1 H 1.0984146 42 6 C 93 1 H 1.0958753 42 6 C 94 1 H 1.0903397 44 6 C 95 1 H 1.0806180 45 6 C 96 1 H 1.0806086 47 6 C 97 1 H 1.0927261 47 6 C 98 1 H 1.0933750 49 6 C 99 1 H 1.0815657 50 6 C 100 1 H 1.0808743 51 6 C 101 1 H 1.0804563 52 6 C 102 1 H 1.0807824 53 6 C 103 1 H 1.0810229 54 6 C 104 1 H 1.0812596 55 6 C 105 1 H 1.0820718 56 6 C 106 1 H 1.0884678 56 6 C 107 1 H 1.0858139 56 6 C 108 1 H 1.0870540 57 6 C 109 1 H 1.1025798 58 6 C 110 1 H 1.0938829 58 6 C 111 1 H 1.0912672 60 6 C 112 1 H 1.0804663 61 6 C 113 1 H 1.0808087 63 6 C 114 1 H 1.0925980 63 6 C 115 1 H 1.0920721 65 6 C 116 1 H 1.0815519 66 6 C 117 1 H 1.0808747 67 6 C 118 1 H 1.0805148 68 6 C 119 1 H 1.0809221 69 6 C 120 1 H 1.0804829 70 6 C 121 1 H 1.0812665 71 6 C 122 1 H 1.0810086 8 42 Mo 123 7 N 1.7695864 123 7 N 124 7 N 1.2149694 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0882434 1.1025798 1.0801448 6 C 6 C 42 1.4075099 1.5346731 1.3821001 6 C 7 N 9 1.4574629 1.4730393 1.4483430 7 N 7 N 1 1.2149694 1.2149694 1.2149694 7 N 42 Mo 4 1.8787358 1.9211917 1.7695864 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 5.35 6.87 9.42 13.18 14.34 18.44 eigval : 21.39 22.04 22.38 27.26 32.08 35.82 eigval : 38.32 42.60 43.93 51.46 55.94 59.13 eigval : 64.84 69.94 73.17 78.22 85.12 95.70 eigval : 103.83 105.97 110.08 116.01 134.89 141.02 eigval : 152.91 153.78 163.74 171.59 182.38 187.41 eigval : 192.54 205.72 208.85 217.66 222.86 226.28 eigval : 238.03 245.01 252.92 261.99 270.43 276.86 eigval : 280.79 285.39 292.35 295.34 306.17 312.80 eigval : 316.02 322.14 334.71 340.53 349.26 361.67 eigval : 363.37 364.58 368.71 371.15 373.85 375.71 eigval : 379.07 381.86 383.99 385.90 389.97 402.53 eigval : 414.50 416.80 421.92 426.22 433.86 434.38 eigval : 445.96 449.82 456.04 461.48 469.73 493.85 eigval : 495.38 496.64 522.50 532.24 538.39 554.87 eigval : 573.25 574.66 577.36 588.27 590.24 590.58 eigval : 591.17 595.64 611.07 612.02 612.15 638.86 eigval : 646.87 649.25 650.50 658.13 662.31 669.09 eigval : 680.97 705.92 708.28 741.36 743.75 743.81 eigval : 760.80 765.39 789.76 796.82 804.85 814.38 eigval : 815.69 825.51 835.76 838.16 842.34 851.78 eigval : 860.85 863.30 865.78 876.83 877.95 878.43 eigval : 878.59 881.62 882.72 883.47 888.24 890.22 eigval : 900.62 901.57 903.94 908.07 910.70 911.46 eigval : 914.30 920.45 925.97 927.92 928.35 929.50 eigval : 930.00 930.72 932.28 932.72 933.78 934.65 eigval : 935.11 937.06 938.87 943.63 967.28 969.93 eigval : 983.19 986.97 987.06 987.17 990.00 993.10 eigval : 1017.77 1020.17 1022.00 1031.52 1036.03 1039.25 eigval : 1041.30 1054.09 1061.61 1066.79 1070.07 1077.91 eigval : 1082.21 1084.60 1085.19 1085.67 1091.60 1095.22 eigval : 1096.73 1100.02 1116.46 1117.00 1121.48 1121.85 eigval : 1127.13 1136.20 1138.24 1138.97 1145.39 1151.52 eigval : 1152.36 1154.25 1159.02 1162.42 1179.83 1180.92 eigval : 1183.47 1186.42 1192.52 1193.74 1196.94 1198.42 eigval : 1199.38 1200.27 1201.65 1202.63 1203.73 1208.81 eigval : 1210.55 1211.41 1212.89 1214.89 1221.64 1225.91 eigval : 1226.33 1226.68 1231.63 1236.95 1242.48 1246.17 eigval : 1255.14 1260.69 1263.77 1271.67 1274.75 1275.79 eigval : 1276.58 1287.57 1289.33 1290.01 1291.69 1297.22 eigval : 1302.25 1302.69 1305.51 1307.24 1308.06 1315.84 eigval : 1318.22 1322.21 1322.99 1323.29 1324.51 1325.17 eigval : 1326.72 1327.86 1329.36 1330.90 1332.04 1340.85 eigval : 1345.02 1393.81 1401.14 1404.54 1411.92 1418.70 eigval : 1419.27 1438.03 1439.70 1440.65 1447.24 1452.42 eigval : 1456.77 1459.79 1460.68 1461.03 1461.38 1462.23 eigval : 1462.70 1470.49 1477.64 1478.98 1479.45 1480.06 eigval : 1480.13 1484.70 1487.01 1492.37 1494.27 1498.61 eigval : 1499.46 1499.78 1504.26 1506.54 1572.46 1581.27 eigval : 1583.37 1588.18 1591.43 1591.54 1599.80 1601.92 eigval : 1602.67 1602.85 1607.84 1610.08 1724.03 2836.87 eigval : 2841.55 2846.19 2848.71 2872.81 2891.09 2891.46 eigval : 2904.32 2912.36 2916.21 2925.27 2927.32 2939.05 eigval : 2940.91 2951.21 2955.09 2956.36 2958.08 2960.89 eigval : 2967.13 2968.94 2970.59 2970.90 2977.19 2983.42 eigval : 2988.82 2991.46 2999.26 3021.06 3028.24 3028.63 eigval : 3042.27 3042.92 3043.23 3049.20 3050.15 3051.57 eigval : 3053.88 3059.33 3059.43 3060.88 3064.42 3064.47 eigval : 3065.78 3067.71 3070.07 3070.14 3070.46 3070.57 eigval : 3070.73 3070.74 3071.83 3075.21 3076.73 3077.88 eigval : 3079.51 3081.54 3083.02 3083.37 3083.86 3086.42 eigval : 3087.20 3089.66 3157.70 reduced masses (amu) 1: 12.43 2: 17.71 3: 14.39 4: 16.64 5: 18.15 6: 16.99 7: 13.18 8: 14.96 9: 11.09 10: 12.77 11: 11.99 12: 11.54 13: 13.37 14: 10.37 15: 10.48 16: 12.41 17: 12.40 18: 19.56 19: 11.63 20: 10.46 21: 11.32 22: 11.34 23: 13.98 24: 11.40 25: 10.59 26: 11.70 27: 10.49 28: 10.69 29: 12.30 30: 11.88 31: 16.44 32: 15.08 33: 10.14 34: 12.03 35: 13.66 36: 15.09 37: 14.66 38: 12.62 39: 19.37 40: 13.89 41: 16.61 42: 15.24 43: 17.78 44: 9.91 45: 10.67 46: 10.45 47: 10.86 48: 22.69 49: 7.38 50: 10.71 51: 13.09 52: 9.74 53: 9.74 54: 4.38 55: 15.19 56: 10.41 57: 12.48 58: 9.79 59: 11.08 60: 6.65 61: 9.80 62: 8.47 63: 10.85 64: 10.75 65: 13.04 66: 8.92 67: 11.00 68: 11.13 69: 8.87 70: 8.87 71: 8.92 72: 8.69 73: 8.24 74: 9.39 75: 8.99 76: 8.87 77: 9.05 78: 9.82 79: 16.58 80: 10.90 81: 9.04 82: 13.12 83: 10.10 84: 10.81 85: 10.49 86: 10.22 87: 13.55 88: 22.28 89: 11.39 90: 10.50 91: 10.31 92: 9.91 93: 10.62 94: 10.19 95: 12.89 96: 11.00 97: 9.97 98: 10.13 99: 10.17 100: 10.64 101: 11.16 102: 11.18 103: 11.13 104: 10.67 105: 11.13 106: 11.18 107: 11.17 108: 35.32 109: 10.87 110: 11.60 111: 10.52 112: 10.23 113: 10.22 114: 9.55 115: 10.79 116: 9.91 117: 9.68 118: 5.90 119: 4.80 120: 5.33 121: 6.54 122: 6.84 123: 6.34 124: 7.17 125: 8.30 126: 7.43 127: 8.84 128: 9.93 129: 8.47 130: 9.19 131: 7.53 132: 8.14 133: 6.60 134: 5.54 135: 7.17 136: 3.50 137: 3.36 138: 3.59 139: 9.13 140: 4.13 141: 5.59 142: 5.65 143: 8.07 144: 8.94 145: 3.83 146: 3.77 147: 3.68 148: 5.67 149: 5.59 150: 5.81 151: 3.20 152: 3.04 153: 3.59 154: 4.06 155: 4.44 156: 4.17 157: 7.04 158: 5.88 159: 4.02 160: 4.29 161: 4.36 162: 4.04 163: 4.95 164: 3.90 165: 4.61 166: 3.60 167: 7.99 168: 7.60 169: 8.68 170: 10.79 171: 10.69 172: 10.78 173: 7.37 174: 7.70 175: 8.48 176: 8.63 177: 8.73 178: 6.97 179: 6.95 180: 7.66 181: 7.09 182: 4.63 183: 6.58 184: 7.38 185: 5.67 186: 7.02 187: 6.98 188: 6.80 189: 6.83 190: 6.85 191: 7.22 192: 8.23 193: 6.84 194: 8.03 195: 4.16 196: 4.19 197: 6.54 198: 4.56 199: 7.30 200: 3.39 201: 3.29 202: 2.70 203: 7.75 204: 2.33 205: 2.38 206: 2.05 207: 9.40 208: 9.78 209: 1.27 210: 1.31 211: 1.30 212: 3.67 213: 3.23 214: 4.66 215: 3.42 216: 1.87 217: 2.86 218: 3.24 219: 2.65 220: 2.38 221: 2.72 222: 5.31 223: 5.12 224: 5.61 225: 6.16 226: 4.98 227: 7.36 228: 7.20 229: 6.43 230: 7.85 231: 5.23 232: 4.16 233: 6.28 234: 6.54 235: 7.29 236: 4.53 237: 5.69 238: 4.28 239: 6.60 240: 7.07 241: 5.76 242: 3.36 243: 3.73 244: 3.72 245: 3.34 246: 4.69 247: 4.99 248: 4.37 249: 6.72 250: 4.22 251: 4.58 252: 4.59 253: 4.29 254: 9.80 255: 6.24 256: 11.23 257: 9.77 258: 8.78 259: 5.24 260: 5.40 261: 7.86 262: 10.02 263: 7.01 264: 4.10 265: 3.99 266: 3.14 267: 3.07 268: 3.20 269: 9.17 270: 9.29 271: 9.37 272: 8.64 273: 8.69 274: 8.69 275: 1.92 276: 2.21 277: 2.00 278: 1.96 279: 2.23 280: 2.10 281: 2.07 282: 2.14 283: 2.00 284: 1.82 285: 1.80 286: 8.86 287: 9.03 288: 8.33 289: 2.43 290: 1.67 291: 1.58 292: 9.22 293: 1.86 294: 9.52 295: 9.19 296: 2.01 297: 1.70 298: 1.68 299: 11.53 300: 11.53 301: 11.55 302: 11.47 303: 11.47 304: 11.47 305: 11.50 306: 11.49 307: 11.49 308: 11.49 309: 11.51 310: 11.52 311: 13.86 312: 1.74 313: 1.75 314: 1.81 315: 1.78 316: 1.82 317: 1.74 318: 1.75 319: 1.75 320: 1.75 321: 1.61 322: 1.75 323: 1.74 324: 1.65 325: 1.97 326: 1.71 327: 1.78 328: 1.93 329: 1.49 330: 1.72 331: 1.77 332: 1.73 333: 1.95 334: 1.53 335: 1.51 336: 1.69 337: 1.68 338: 1.73 339: 1.71 340: 1.77 341: 1.76 342: 1.83 343: 1.83 344: 1.82 345: 1.95 346: 1.45 347: 1.51 348: 1.79 349: 1.56 350: 1.78 351: 1.78 352: 1.77 353: 1.75 354: 1.76 355: 1.78 356: 1.76 357: 1.86 358: 1.78 359: 1.82 360: 1.84 361: 1.79 362: 1.78 363: 1.85 364: 1.87 365: 1.87 366: 1.85 367: 1.86 368: 1.84 369: 1.88 370: 1.88 371: 1.87 372: 1.92 373: 1.91 374: 1.92 375: 1.78 IR intensities (km·mol⁻¹) 1: 0.16 2: 1.00 3: 0.41 4: 0.86 5: 1.18 6: 0.17 7: 0.06 8: 0.74 9: 0.20 10: 0.16 11: 0.62 12: 0.22 13: 0.36 14: 0.13 15: 0.21 16: 0.16 17: 0.25 18: 0.85 19: 0.65 20: 0.26 21: 0.48 22: 0.25 23: 1.11 24: 0.12 25: 0.18 26: 0.16 27: 0.11 28: 0.48 29: 0.29 30: 2.66 31: 1.50 32: 7.93 33: 1.80 34: 3.78 35: 2.37 36: 7.26 37: 0.26 38: 0.22 39: 1.35 40: 0.41 41: 0.11 42: 2.71 43: 0.33 44: 0.42 45: 0.85 46: 1.85 47: 10.36 48: 1.99 49: 0.12 50: 3.69 51: 1.89 52: 0.58 53: 4.56 54: 4.14 55: 5.70 56: 6.95 57: 6.50 58: 5.50 59: 22.27 60: 20.41 61: 8.25 62: 1.59 63: 6.25 64: 1.74 65: 6.17 66: 2.86 67: 8.63 68: 1.58 69: 0.50 70: 0.02 71: 0.36 72: 0.57 73: 1.01 74: 5.71 75: 0.83 76: 1.65 77: 0.44 78: 4.53 79: 10.46 80: 1.53 81: 2.73 82: 2.04 83: 5.77 84: 2.91 85: 15.38 86: 3.55 87: 16.52 88: 53.88 89: 12.78 90: 0.27 91: 0.05 92: 6.05 93: 6.62 94: 3.81 95: 26.01 96: 9.36 97: 4.10 98: 2.71 99: 4.59 100: 3.48 101: 0.62 102: 0.23 103: 0.57 104: 3.57 105: 0.40 106: 0.88 107: 0.36 108: 4.02 109: 3.77 110: 3.74 111: 6.91 112: 2.27 113: 1.39 114: 4.18 115: 1.29 116: 3.76 117: 2.40 118: 29.97 119: 26.70 120: 1.19 121: 21.74 122: 6.66 123: 10.53 124: 10.88 125: 6.12 126: 6.20 127: 3.89 128: 1.28 129: 13.32 130: 0.58 131: 10.76 132: 17.70 133: 2.22 134: 2.52 135: 8.43 136: 0.18 137: 0.21 138: 0.45 139: 3.81 140: 0.44 141: 1.15 142: 4.21 143: 2.72 144: 6.47 145: 0.67 146: 1.90 147: 1.51 148: 10.25 149: 1.89 150: 11.67 151: 2.82 152: 2.10 153: 3.81 154: 1.31 155: 3.78 156: 0.57 157: 10.79 158: 5.13 159: 3.98 160: 2.41 161: 2.36 162: 0.25 163: 6.67 164: 0.70 165: 1.07 166: 1.86 167: 8.73 168: 12.30 169: 9.11 170: 2.44 171: 3.58 172: 2.46 173: 1.76 174: 10.93 175: 4.06 176: 1.34 177: 5.61 178: 8.78 179: 5.71 180: 5.83 181: 64.44 182:700.77 183: 8.73 184: 1.83 185: 2.48 186: 47.42 187: 1.18 188: 0.49 189: 0.08 190: 0.29 191: 36.14 192: 32.43 193: 17.22 194: 18.32 195: 0.55 196: 1.83 197: 3.96 198: 1.70 199: 7.46 200: 2.18 201: 1.48 202: 1.41 203: 40.57 204: 3.81 205: 2.87 206: 4.47 207: 33.53 208: 38.85 209: 0.01 210: 0.06 211: 0.03 212: 10.01 213: 13.73 214: 15.94 215: 17.17 216: 1.91 217: 1.71 218: 6.83 219: 12.15 220: 3.32 221: 14.51 222: 2.88 223: 77.29 224: 4.56 225: 4.41 226: 4.13 227: 25.03 228: 9.61 229: 34.88 230: 13.27 231: 21.60 232: 15.74 233: 1.75 234: 17.91 235: 1.25 236: 1.46 237: 3.81 238: 7.17 239: 3.65 240: 4.75 241: 19.07 242: 2.37 243: 4.69 244: 6.18 245: 2.10 246: 9.49 247: 15.63 248: 43.71 249: 21.13 250: 29.12 251: 13.58 252: 5.11 253: 18.49 254: 2.90 255: 5.17 256: 1.10 257: 6.51 258: 0.23 259: 17.23 260: 13.08 261: 18.49 262: 3.51 263: 1.96 264: 0.83 265: 5.42 266: 6.05 267: 10.00 268: 5.07 269: 0.74 270: 2.65 271: 2.40 272: 3.30 273: 1.90 274: 2.91 275: 7.24 276: 4.79 277: 1.18 278: 5.69 279: 1.32 280: 3.41 281: 3.91 282: 0.08 283: 2.66 284: 5.33 285: 1.99 286: 1.12 287: 7.73 288: 14.12 289: 1.91 290: 5.89 291: 2.23 292: 28.04 293: 0.19 294: 15.74 295: 32.83 296: 12.73 297: 9.59 298: 3.85 299: 0.62 300: 0.35 301: 0.17 302: 0.08 303: 0.32 304: 0.38 305: 11.76 306: 33.25 307: 5.14 308: 17.09 309: 1.15 310: 0.71 311:992.89 312: 72.22 313: 45.61 314: 45.89 315: 28.96 316:214.58 317: 18.23 318: 18.81 319: 21.44 320: 36.44 321: 42.54 322: 34.15 323: 50.74 324: 37.55 325: 26.35 326: 8.69 327: 44.68 328: 38.60 329: 85.00 330: 11.86 331: 25.10 332: 21.70 333: 15.53 334: 53.55 335: 87.73 336: 43.25 337: 8.39 338: 51.60 339: 46.72 340: 31.43 341: 34.18 342: 28.23 343: 29.95 344: 29.64 345: 24.07 346: 40.84 347: 33.67 348: 54.73 349: 29.78 350: 29.89 351: 28.12 352: 21.47 353: 9.36 354: 2.27 355: 23.71 356: 8.14 357:119.81 358: 33.61 359: 54.51 360:113.31 361: 44.89 362: 7.14 363:118.11 364:153.86 365: 73.21 366:191.33 367: 68.76 368:112.61 369: 9.47 370: 53.79 371: 37.77 372: 59.51 373: 55.70 374: 56.76 375: 1.77 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 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0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 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 369 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.35 -2.75955 ( 0.01%) -1.71884 ( 99.99%) -1.71898 2 6.87 -2.61053 ( 0.04%) -1.64434 ( 99.96%) -1.64468 3 9.42 -2.42405 ( 0.13%) -1.55109 ( 99.87%) -1.55219 4 13.18 -2.22508 ( 0.48%) -1.45159 ( 99.52%) -1.45530 5 14.34 -2.17477 ( 0.67%) -1.42643 ( 99.33%) -1.43147 6 18.44 -2.02600 ( 1.82%) -1.35201 ( 98.18%) -1.36426 7 21.39 -1.93823 ( 3.24%) -1.30809 ( 96.76%) -1.32851 8 22.04 -1.92053 ( 3.64%) -1.29924 ( 96.36%) -1.32183 9 22.38 -1.91148 ( 3.86%) -1.29470 ( 96.14%) -1.31849 10 27.26 -1.79476 ( 8.11%) -1.23628 ( 91.89%) -1.28160 11 32.08 -1.69831 ( 14.50%) -1.18797 ( 85.50%) -1.26196 12 35.82 -1.63327 ( 20.84%) -1.15538 ( 79.16%) -1.25498 13 38.32 -1.59332 ( 25.65%) -1.13535 ( 74.35%) -1.25283 14 42.60 -1.53082 ( 34.51%) -1.10400 ( 65.49%) -1.25128 15 43.93 -1.51260 ( 37.35%) -1.09486 ( 62.65%) -1.25088 16 51.46 -1.41928 ( 52.88%) -1.04799 ( 47.12%) -1.24435 17 55.94 -1.37013 ( 61.04%) -1.02328 ( 38.96%) -1.23501 18 59.13 -1.33746 ( 66.18%) -1.00684 ( 33.82%) -1.22563 19 64.84 -1.28325 ( 73.88%) -0.97953 ( 26.12%) -1.20393 20 69.94 -1.23878 ( 79.29%) -0.95710 ( 20.71%) -1.18046 21 73.17 -1.21230 ( 82.10%) -0.94373 ( 17.90%) -1.16424 22 78.22 -1.17324 ( 85.69%) -0.92398 ( 14.31%) -1.13758 23 85.12 -1.12376 ( 89.36%) -0.89892 ( 10.64%) -1.09984 24 95.70 -1.05545 ( 93.07%) -0.86422 ( 6.93%) -1.04219 25 103.83 -1.00808 ( 94.90%) -0.84008 ( 5.10%) -0.99951 26 105.97 -0.99627 ( 95.28%) -0.83404 ( 4.72%) -0.98861 27 110.08 -0.97421 ( 95.92%) -0.82276 ( 4.08%) -0.96802 28 116.01 -0.94386 ( 96.66%) -0.80721 ( 3.34%) -0.93930 29 134.89 -0.85722 ( 98.15%) -0.76255 ( 1.85%) -0.85547 30 141.02 -0.83184 ( 98.44%) -0.74939 ( 1.56%) -0.83056 31 152.91 -0.78582 ( 98.87%) -0.72540 ( 1.13%) -0.78514 32 153.78 -0.78263 ( 98.89%) -0.72372 ( 1.11%) -0.78197 33 163.74 -0.74721 ( 99.14%) -0.70513 ( 0.86%) -0.74685 34 171.59 -0.72094 ( 99.28%) -0.69126 ( 0.72%) -0.72072 35 182.38 -0.68689 ( 99.44%) -0.67318 ( 0.56%) -0.68682 36 187.41 -0.67181 ( 99.50%) -0.66513 ( 0.50%) -0.67177 37 192.54 -0.65689 ( 99.55%) -0.65713 ( 0.45%) -0.65689 38 205.72 -0.62055 ( 99.65%) -0.63752 ( 0.35%) -0.62061 39 208.85 -0.61230 ( 99.67%) -0.63304 ( 0.33%) -0.61237 40 217.66 -0.58989 ( 99.72%) -0.62081 ( 0.28%) -0.58997 41 222.86 -0.57714 ( 99.75%) -0.61381 ( 0.25%) -0.57723 42 226.28 -0.56894 ( 99.76%) -0.60929 ( 0.24%) -0.56903 43 238.03 -0.54190 ( 99.81%) -0.59430 ( 0.19%) -0.54200 44 245.01 -0.52658 ( 99.83%) -0.58573 ( 0.17%) -0.52669 45 252.92 -0.50987 ( 99.85%) -0.57632 ( 0.15%) -0.50997 46 261.99 -0.49150 ( 99.87%) -0.56589 ( 0.13%) -0.49159 47 270.43 -0.47508 ( 99.88%) -0.55649 ( 0.12%) -0.47518 48 276.86 -0.46302 ( 99.89%) -0.54953 ( 0.11%) -0.46311 49 280.79 -0.45584 ( 99.90%) -0.54536 ( 0.10%) -0.45593 50 285.39 -0.44756 ( 99.91%) -0.54054 ( 0.09%) -0.44765 51 292.35 -0.43539 ( 99.91%) -0.53341 ( 0.09%) -0.43548 52 295.34 -0.43028 ( 99.92%) -0.53039 ( 0.08%) -0.43036 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.259E+31 35154.970 210.819 224.292 ROT 0.198E+09 888.752 2.981 40.948 INT 0.513E+39 36043.723 213.800 265.241 TR 0.258E+29 1481.254 4.968 46.224 TOT 37524.9767 218.7681 311.4643 1303.1666 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.597999E-01 0.110066E+01 0.147987E+00 0.952669E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -166.787570427116 Eh :: ::.................................................:: :: total energy -167.740239655965 Eh :: :: zero point energy 1.040856103771 Eh :: :: G(RRHO) w/o ZPVE -0.088186874921 Eh :: :: G(RRHO) contrib. 0.952669228850 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -167.740239655965 Eh | | TOTAL ENTHALPY -166.639583695341 Eh | | TOTAL FREE ENERGY -166.787570427116 Eh | | GRADIENT NORM 0.000373458436 Eh/α | | HOMO-LUMO GAP 2.006900646726 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:41.355 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 6.561 sec * cpu-time: 0 d, 0 h, 8 min, 43.504 sec * ratio c/w: 7.865 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.129 sec * cpu-time: 0 d, 0 h, 0 min, 1.001 sec * ratio c/w: 7.779 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.378 sec * cpu-time: 0 d, 0 h, 1 min, 46.957 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 52.817 sec * cpu-time: 0 d, 0 h, 6 min, 53.801 sec * ratio c/w: 7.835 speedup