----------------------------------------------------------- | ===================== | | 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 09:47:29.229 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node310 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111122 # atoms in fragment 1/2: 101 3 fragment masses (1/2) : 813.82 29.02 CMA distance (Bohr) : 7.681 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 278 : : # atomic orbitals 277 : : # shells 161 : : # electrons 293 : : 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 -162.4432832 -0.162443E+03 0.690E-05 0.02 0.0 T 2 -162.4432831 0.324644E-07 0.513E-04 0.02 19.1 T 3 -162.4432832 -0.295132E-07 0.259E-04 0.02 37.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7510494 -20.4371 ... ... ... ... 141 2.0000 -0.3797043 -10.3323 142 2.0000 -0.3783549 -10.2956 143 2.0000 -0.3773745 -10.2689 144 2.0000 -0.3549634 -9.6590 145 2.0000 -0.3517393 -9.5713 146 2.0000 -0.3265264 -8.8852 147 0.4368 -0.3007562 -8.1840 (HOMO) 148 0.2499 -0.2999536 -8.1622 (LUMO) 149 0.2013 -0.2996883 -8.1549 150 0.1119 -0.2990298 -8.1370 151 0.0000 -0.2910271 -7.9193 152 -0.2624531 -7.1417 ... ... ... 277 1.9444166 52.9103 ------------------------------------------------------------- HL-Gap 0.0008026 Eh 0.0218 eV Fermi-level -0.3074741 Eh -8.3668 eV SCC (total) 0 d, 0 h, 0 min, 0.157 sec SCC setup ... 0 min, 0.005 sec ( 2.880%) Dispersion ... 0 min, 0.005 sec ( 2.897%) classical contributions ... 0 min, 0.001 sec ( 0.404%) integral evaluation ... 0 min, 0.016 sec ( 10.430%) iterations ... 0 min, 0.054 sec ( 34.120%) molecular gradient ... 0 min, 0.076 sec ( 48.054%) printout ... 0 min, 0.002 sec ( 1.181%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -160.414903705005 Eh :: :: total w/o Gsasa/hb -160.372409219938 Eh :: :: gradient norm 0.098694304359 Eh/a0 :: :: HOMO-LUMO gap 0.021840230312 eV :: ::.................................................:: :: SCC energy -162.443283171036 Eh :: :: -> isotropic ES 0.205946041294 Eh :: :: -> anisotropic ES 0.014873450759 Eh :: :: -> anisotropic XC 0.117199318531 Eh :: :: -> dispersion -0.161443061720 Eh :: :: -> Gsolv -0.087647636431 Eh :: :: -> Gelec -0.045153151363 Eh :: :: -> Gsasa -0.047018364939 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.016705467192 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 312 : : ANC micro-cycles 20 : : degrees of freedom 306 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9329302626111338E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010026 0.010173 0.010239 0.010293 0.010374 0.010416 0.010514 0.010651 0.010822 0.010906 0.010929 Highest eigenvalues 2.092116 2.094919 2.127636 2.134019 2.136071 2.293854 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -162.4432832 -0.162443E+03 0.135E-04 0.02 0.0 T 2 -162.4432829 0.248038E-06 0.207E-03 0.02 4.7 T 3 -162.4432832 -0.236936E-06 0.295E-04 0.02 33.3 T 4 -162.4432832 -0.121929E-07 0.575E-05 0.02 170.4 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.075 sec * total energy : -160.4149037 Eh change -0.3051809E-08 Eh gradient norm : 0.0986934 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4754795 α lambda -0.2800694E-01 maximum displ.: 0.2225503 α in ANC's #75, #22, #65, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -162.5336439 -0.162534E+03 0.481E-01 0.01 0.0 T 2 -162.3308558 0.202788E+00 0.232E+00 0.69 1.0 T 3 -162.4557184 -0.124863E+00 0.120E+00 0.28 1.0 T 4 -162.5360565 -0.803381E-01 0.567E-01 0.03 1.0 T 5 -162.5354403 0.616178E-03 0.468E-01 0.05 1.0 T 6 -162.5355525 -0.112228E-03 0.447E-01 0.03 1.0 T 7 -162.5420973 -0.654479E-02 0.300E-01 0.03 1.0 T 8 -162.5512401 -0.914272E-02 0.211E-01 0.03 1.0 T 9 -162.5528479 -0.160782E-02 0.881E-02 0.01 1.0 T 10 -162.5529968 -0.148915E-03 0.556E-02 0.02 1.0 T 11 -162.5531147 -0.117935E-03 0.324E-02 0.02 1.0 T 12 -162.5531689 -0.541352E-04 0.144E-02 0.02 1.0 T 13 -162.5531791 -0.101908E-04 0.615E-03 0.02 1.6 T 14 -162.5531809 -0.184315E-05 0.233E-03 0.02 4.2 T 15 -162.5531813 -0.400367E-06 0.199E-03 0.02 4.9 T 16 -162.5531815 -0.167936E-06 0.980E-04 0.02 10.0 T 17 -162.5531815 -0.307491E-07 0.437E-04 0.02 22.4 T SCC iter. ... 0 min, 0.253 sec gradient ... 0 min, 0.075 sec * total energy : -160.4364990 Eh change -0.2159528E-01 Eh gradient norm : 0.0514144 Eh/α predicted -0.1717313E-01 ( -20.48%) displ. norm : 0.6044058 α lambda -0.1774482E-01 maximum displ.: 0.2773072 α in ANC's #75, #22, #33, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -162.6039523 -0.162604E+03 0.525E-01 0.01 0.0 T 2 -162.3937017 0.210251E+00 0.209E+00 0.62 1.0 T 3 -162.5419973 -0.148296E+00 0.933E-01 0.13 1.0 T 4 -162.6079249 -0.659276E-01 0.723E-01 0.03 1.0 T 5 -162.6132138 -0.528888E-02 0.477E-01 0.02 1.0 T 6 -162.5996187 0.135950E-01 0.513E-01 0.07 1.0 T 7 -162.6191521 -0.195333E-01 0.345E-01 0.01 1.0 T 8 -162.6204461 -0.129407E-02 0.235E-01 0.02 1.0 T 9 -162.6224143 -0.196822E-02 0.293E-01 0.03 1.0 T 10 -162.6254170 -0.300270E-02 0.161E-01 0.01 1.0 T 11 -162.6267259 -0.130891E-02 0.441E-02 0.01 1.0 T 12 -162.6268241 -0.981537E-04 0.226E-02 0.01 1.0 T 13 -162.6268512 -0.271137E-04 0.420E-03 0.01 2.3 T 14 -162.6268439 0.727344E-05 0.113E-02 0.01 1.0 T 15 -162.6268456 -0.161908E-05 0.106E-02 0.01 1.0 T 16 -162.6268512 -0.566069E-05 0.330E-03 0.01 3.0 T 17 -162.6268515 -0.287878E-06 0.249E-03 0.01 3.9 T 18 -162.6268518 -0.319549E-06 0.102E-03 0.01 9.6 T 19 -162.6268519 -0.439935E-07 0.500E-04 0.01 19.6 T 20 -162.6268519 -0.138202E-07 0.386E-05 0.01 253.8 T SCC iter. ... 0 min, 0.299 sec gradient ... 0 min, 0.075 sec * total energy : -160.4462297 Eh change -0.9730706E-02 Eh gradient norm : 0.0306865 Eh/α predicted -0.1211356E-01 ( 24.49%) displ. norm : 0.4902843 α lambda -0.5957049E-02 maximum displ.: 0.2398757 α in ANC's #22, #32, #20, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -162.6230054 -0.162623E+03 0.372E-01 0.01 0.0 T 2 -162.4829010 0.140104E+00 0.191E+00 0.36 1.0 T 3 -162.6229427 -0.140042E+00 0.368E-01 0.03 1.0 T 4 -162.6182787 0.466403E-02 0.241E-01 0.04 1.0 T 5 -162.6244551 -0.617648E-02 0.148E-01 0.02 1.0 T 6 -162.6231582 0.129690E-02 0.208E-01 0.01 1.0 T 7 -162.6263381 -0.317988E-02 0.112E-01 0.00 1.0 T 8 -162.6274886 -0.115050E-02 0.286E-02 0.01 1.0 T 9 -162.6275594 -0.708212E-04 0.128E-02 0.01 1.0 T 10 -162.6275697 -0.102592E-04 0.400E-03 0.01 2.5 T 11 -162.6275678 0.188547E-05 0.696E-03 0.01 1.4 T 12 -162.6275695 -0.171910E-05 0.345E-03 0.01 2.8 T 13 -162.6275701 -0.540929E-06 0.517E-04 0.01 18.9 T 14 -162.6275700 0.329949E-07 0.958E-04 0.01 10.2 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.075 sec * total energy : -160.4502786 Eh change -0.4048938E-02 Eh gradient norm : 0.0197674 Eh/α predicted -0.3694503E-02 ( -8.75%) displ. norm : 0.7056182 α lambda -0.6826307E-02 maximum displ.: 0.2816632 α in ANC's #22, #33, #34, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -162.6122064 -0.162612E+03 0.397E-01 0.01 0.0 T 2 -162.5270151 0.851913E-01 0.140E+00 0.10 1.0 T 3 -162.6097700 -0.827549E-01 0.432E-01 0.02 1.0 T 4 -162.6060582 0.371177E-02 0.271E-01 0.05 1.0 T 5 -162.5981018 0.795642E-02 0.329E-01 0.05 1.0 T 6 -162.6084305 -0.103286E-01 0.207E-01 0.03 1.0 T 7 -162.6140557 -0.562528E-02 0.907E-02 0.01 1.0 T 8 -162.6146654 -0.609624E-03 0.485E-02 0.01 1.0 T 9 -162.6148660 -0.200595E-03 0.309E-02 0.01 1.0 T 10 -162.6148774 -0.114834E-04 0.205E-02 0.01 1.0 T 11 -162.6149023 -0.248912E-04 0.125E-02 0.01 1.0 T 12 -162.6148845 0.178246E-04 0.140E-02 0.01 1.0 T 13 -162.6149075 -0.230112E-04 0.243E-03 0.01 4.0 T 14 -162.6149077 -0.160099E-06 0.173E-03 0.01 5.7 T 15 -162.6149078 -0.131409E-06 0.101E-03 0.01 9.7 T 16 -162.6149078 0.508747E-07 0.100E-03 0.01 9.8 T 17 -162.6149078 -0.584348E-07 0.291E-04 0.01 33.7 T 18 -162.6149078 -0.138866E-08 0.293E-04 0.01 33.4 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.075 sec * total energy : -160.4538959 Eh change -0.3617231E-02 Eh gradient norm : 0.0263388 Eh/α predicted -0.5112553E-02 ( 41.34%) displ. norm : 0.5785492 α lambda -0.5173787E-02 maximum displ.: 0.1780759 α in ANC's #18, #22, #32, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -162.6203750 -0.162620E+03 0.215E-01 0.01 0.0 T 2 -162.6152404 0.513455E-02 0.344E-01 0.02 1.0 T 3 -162.6149202 0.320208E-03 0.214E-01 0.02 1.0 T 4 -162.6184616 -0.354133E-02 0.144E-01 0.01 1.0 T 5 -162.6104222 0.803936E-02 0.244E-01 0.05 1.0 T 6 -162.6164151 -0.599293E-02 0.170E-01 0.04 1.0 T 7 -162.6212289 -0.481375E-02 0.268E-02 0.01 1.0 T 8 -162.6212996 -0.706817E-04 0.120E-02 0.01 1.0 T 9 -162.6213089 -0.929710E-05 0.890E-03 0.01 1.1 T 10 -162.6213102 -0.136645E-05 0.388E-03 0.01 2.5 T 11 -162.6213117 -0.151008E-05 0.187E-03 0.01 5.2 T 12 -162.6213116 0.111692E-06 0.164E-03 0.01 6.0 T 13 -162.6213120 -0.338266E-06 0.726E-04 0.01 13.5 T 14 -162.6213120 -0.546396E-07 0.355E-04 0.01 27.6 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.075 sec * total energy : -160.4569398 Eh change -0.3043900E-02 Eh gradient norm : 0.0274852 Eh/α predicted -0.3452787E-02 ( 13.43%) displ. norm : 0.5005876 α lambda -0.3510101E-02 maximum displ.: 0.1751803 α in ANC's #18, #17, #21, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -162.6297792 -0.162630E+03 0.150E-01 0.02 0.0 T 2 -162.6107186 0.190607E-01 0.372E-01 0.08 1.0 T 3 -162.6188456 -0.812699E-02 0.260E-01 0.02 1.0 T 4 -162.6297809 -0.109354E-01 0.910E-02 0.02 1.0 T 5 -162.6253078 0.447318E-02 0.181E-01 0.02 1.0 T 6 -162.6303712 -0.506343E-02 0.588E-02 0.01 1.0 T 7 -162.6307513 -0.380117E-03 0.197E-02 0.01 1.0 T 8 -162.6307623 -0.110288E-04 0.465E-03 0.01 2.1 T 9 -162.6307604 0.190596E-05 0.632E-03 0.01 1.6 T 10 -162.6307623 -0.185753E-05 0.341E-03 0.01 2.9 T 11 -162.6307631 -0.821459E-06 0.171E-03 0.01 5.7 T 12 -162.6307634 -0.344221E-06 0.817E-04 0.01 12.0 T 13 -162.6307635 -0.224895E-07 0.361E-04 0.01 27.2 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.076 sec * total energy : -160.4590978 Eh change -0.2158043E-02 Eh gradient norm : 0.0184649 Eh/α predicted -0.2194848E-02 ( 1.71%) displ. norm : 0.5251453 α lambda -0.2585991E-02 maximum displ.: 0.1967760 α in ANC's #18, #17, #21, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -162.6323082 -0.162632E+03 0.132E-01 0.02 0.0 T 2 -162.6104559 0.218523E-01 0.378E-01 0.08 1.0 T 3 -162.6217626 -0.113067E-01 0.253E-01 0.03 1.0 T 4 -162.6301699 -0.840724E-02 0.135E-01 0.03 1.0 T 5 -162.6311543 -0.984397E-03 0.114E-01 0.01 1.0 T 6 -162.6329116 -0.175733E-02 0.412E-02 0.01 1.0 T 7 -162.6330784 -0.166779E-03 0.184E-02 0.01 1.0 T 8 -162.6331151 -0.367677E-04 0.707E-03 0.01 1.4 T 9 -162.6331209 -0.572497E-05 0.345E-03 0.01 2.8 T 10 -162.6331207 0.193529E-06 0.241E-03 0.01 4.1 T 11 -162.6331208 -0.114894E-06 0.167E-03 0.01 5.9 T 12 -162.6331212 -0.463901E-06 0.755E-04 0.01 13.0 T 13 -162.6331212 0.640855E-07 0.717E-04 0.01 13.7 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.075 sec * total energy : -160.4609252 Eh change -0.1827361E-02 Eh gradient norm : 0.0171935 Eh/α predicted -0.1649578E-02 ( -9.73%) displ. norm : 0.5681464 α lambda -0.1958499E-02 maximum displ.: 0.2304782 α in ANC's #18, #17, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -162.6318570 -0.162632E+03 0.120E-01 0.02 0.0 T 2 -162.6055056 0.263514E-01 0.407E-01 0.10 1.0 T 3 -162.6220801 -0.165745E-01 0.251E-01 0.04 1.0 T 4 -162.6311787 -0.909858E-02 0.104E-01 0.03 1.0 T 5 -162.6311079 0.707520E-04 0.106E-01 0.01 1.0 T 6 -162.6324895 -0.138160E-02 0.448E-02 0.02 1.0 T 7 -162.6328070 -0.317509E-03 0.151E-02 0.01 1.0 T 8 -162.6328209 -0.138459E-04 0.365E-03 0.01 2.7 T 9 -162.6328212 -0.332670E-06 0.223E-03 0.01 4.4 T 10 -162.6328215 -0.262754E-06 0.175E-03 0.01 5.6 T 11 -162.6328214 0.131436E-07 0.934E-04 0.01 10.5 T 12 -162.6328215 -0.915556E-07 0.608E-04 0.01 16.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.076 sec * total energy : -160.4623976 Eh change -0.1472478E-02 Eh gradient norm : 0.0108113 Eh/α predicted -0.1295345E-02 ( -12.03%) displ. norm : 0.5675132 α lambda -0.1467148E-02 maximum displ.: 0.2307092 α in ANC's #18, #12, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -162.6358491 -0.162636E+03 0.113E-01 0.02 0.0 T 2 -162.6095981 0.262511E-01 0.387E-01 0.10 1.0 T 3 -162.6256213 -0.160232E-01 0.257E-01 0.05 1.0 T 4 -162.6361527 -0.105314E-01 0.777E-02 0.02 1.0 T 5 -162.6360175 0.135246E-03 0.879E-02 0.01 1.0 T 6 -162.6367259 -0.708461E-03 0.348E-02 0.02 1.0 T 7 -162.6369276 -0.201617E-03 0.108E-02 0.01 1.0 T 8 -162.6369300 -0.244876E-05 0.384E-03 0.01 2.6 T 9 -162.6369311 -0.112878E-05 0.188E-03 0.01 5.2 T 10 -162.6369312 -0.635737E-07 0.140E-03 0.01 7.0 T 11 -162.6369311 0.145895E-06 0.118E-03 0.01 8.3 T 12 -162.6369313 -0.217330E-06 0.426E-04 0.01 23.0 T 13 -162.6369312 0.271321E-07 0.459E-04 0.01 21.4 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.076 sec * total energy : -160.4635386 Eh change -0.1140956E-02 Eh gradient norm : 0.0092294 Eh/α predicted -0.9698370E-03 ( -15.00%) displ. norm : 0.5624809 α lambda -0.1144854E-02 maximum displ.: 0.2551303 α in ANC's #12, #18, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -162.6372143 -0.162637E+03 0.113E-01 0.03 0.0 T 2 -162.6092928 0.279214E-01 0.390E-01 0.10 1.0 T 3 -162.6272528 -0.179600E-01 0.256E-01 0.05 1.0 T 4 -162.6379710 -0.107182E-01 0.629E-02 0.02 1.0 T 5 -162.6382433 -0.272259E-03 0.536E-02 0.01 1.0 T 6 -162.6383585 -0.115198E-03 0.194E-02 0.01 1.0 T 7 -162.6383718 -0.133400E-04 0.852E-03 0.01 1.2 T 8 -162.6383788 -0.698477E-05 0.297E-03 0.01 3.3 T 9 -162.6383790 -0.189346E-06 0.222E-03 0.01 4.4 T 10 -162.6383791 -0.103757E-06 0.990E-04 0.01 9.9 T 11 -162.6383791 -0.553016E-07 0.381E-04 0.01 25.7 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.076 sec * total energy : -160.4644406 Eh change -0.9019596E-03 Eh gradient norm : 0.0073266 Eh/α predicted -0.7535347E-03 ( -16.46%) displ. norm : 0.5381710 α lambda -0.8689848E-03 maximum displ.: 0.2849202 α in ANC's #12, #7, #18, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -162.6386278 -0.162639E+03 0.110E-01 0.03 0.0 T 2 -162.6107919 0.278359E-01 0.387E-01 0.10 1.0 T 3 -162.6309394 -0.201475E-01 0.227E-01 0.05 1.0 T 4 -162.6389202 -0.798077E-02 0.760E-02 0.02 1.0 T 5 -162.6394514 -0.531182E-03 0.618E-02 0.01 1.0 T 6 -162.6396319 -0.180509E-03 0.170E-02 0.01 1.0 T 7 -162.6396486 -0.167061E-04 0.776E-03 0.01 1.3 T 8 -162.6396545 -0.590073E-05 0.298E-03 0.01 3.3 T 9 -162.6396545 0.229759E-07 0.239E-03 0.01 4.1 T 10 -162.6396545 -0.317036E-07 0.131E-03 0.01 7.5 T 11 -162.6396547 -0.182459E-06 0.368E-04 0.01 26.6 T 12 -162.6396547 -0.650965E-08 0.271E-04 0.01 36.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.076 sec * total energy : -160.4651363 Eh change -0.6957511E-03 Eh gradient norm : 0.0058949 Eh/α predicted -0.5603343E-03 ( -19.46%) displ. norm : 0.5271205 α lambda -0.6899682E-03 maximum displ.: 0.2955369 α in ANC's #12, #7, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -162.6378774 -0.162638E+03 0.999E-02 0.03 0.0 T 2 -162.6114563 0.264211E-01 0.376E-01 0.09 1.0 T 3 -162.6326102 -0.211539E-01 0.191E-01 0.04 1.0 T 4 -162.6379306 -0.532043E-02 0.761E-02 0.02 1.0 T 5 -162.6385089 -0.578239E-03 0.493E-02 0.01 1.0 T 6 -162.6386835 -0.174672E-03 0.187E-02 0.01 1.0 T 7 -162.6387044 -0.208265E-04 0.822E-03 0.02 1.2 T 8 -162.6387121 -0.772511E-05 0.293E-03 0.02 3.3 T 9 -162.6387121 -0.358706E-07 0.227E-03 0.02 4.3 T 10 -162.6387121 0.223847E-07 0.149E-03 0.02 6.6 T 11 -162.6387124 -0.287326E-06 0.370E-04 0.02 26.5 T 12 -162.6387124 -0.475700E-08 0.236E-04 0.02 41.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.076 sec * total energy : -160.4657002 Eh change -0.5638509E-03 Eh gradient norm : 0.0058143 Eh/α predicted -0.4408411E-03 ( -21.82%) displ. norm : 0.5355755 α lambda -0.6386039E-03 maximum displ.: 0.3052338 α in ANC's #12, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -162.6401766 -0.162640E+03 0.932E-02 0.03 0.0 T 2 -162.6154671 0.247095E-01 0.361E-01 0.08 1.0 T 3 -162.6377889 -0.223218E-01 0.135E-01 0.04 1.0 T 4 -162.6390196 -0.123069E-02 0.106E-01 0.03 1.0 T 5 -162.6405846 -0.156498E-02 0.455E-02 0.01 1.0 T 6 -162.6407035 -0.118875E-03 0.195E-02 0.01 1.0 T 7 -162.6407495 -0.460262E-04 0.713E-03 0.02 1.4 T 8 -162.6407560 -0.648187E-05 0.312E-03 0.02 3.1 T 9 -162.6407563 -0.320912E-06 0.198E-03 0.02 5.0 T 10 -162.6407563 -0.633803E-07 0.134E-03 0.02 7.3 T 11 -162.6407566 -0.241403E-06 0.497E-04 0.02 19.7 T 12 -162.6407566 -0.277359E-07 0.184E-04 0.02 53.4 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.076 sec * total energy : -160.4662010 Eh change -0.5008133E-03 Eh gradient norm : 0.0063426 Eh/α predicted -0.4108915E-03 ( -17.96%) displ. norm : 0.5851398 α lambda -0.5966608E-03 maximum displ.: 0.3207950 α in ANC's #12, #7, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -162.6368340 -0.162637E+03 0.973E-02 0.03 0.0 T 2 -162.6159244 0.209096E-01 0.339E-01 0.07 1.0 T 3 -162.6341361 -0.182117E-01 0.139E-01 0.05 1.0 T 4 -162.6354387 -0.130266E-02 0.112E-01 0.03 1.0 T 5 -162.6364962 -0.105751E-02 0.855E-02 0.01 1.0 T 6 -162.6372692 -0.772935E-03 0.223E-02 0.02 1.0 T 7 -162.6373236 -0.544108E-04 0.102E-02 0.02 1.0 T 8 -162.6373362 -0.126530E-04 0.308E-03 0.02 3.2 T 9 -162.6373362 0.529593E-07 0.240E-03 0.02 4.1 T 10 -162.6373366 -0.430927E-06 0.147E-03 0.02 6.7 T 11 -162.6373368 -0.146459E-06 0.496E-04 0.02 19.8 T 12 -162.6373368 -0.203567E-07 0.306E-04 0.02 32.1 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.076 sec * total energy : -160.4666199 Eh change -0.4189335E-03 Eh gradient norm : 0.0070885 Eh/α predicted -0.4004762E-03 ( -4.41%) displ. norm : 0.4988809 α lambda -0.4770349E-03 maximum displ.: 0.2630932 α in ANC's #12, #7, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -162.6397399 -0.162640E+03 0.774E-02 0.03 0.0 T 2 -162.6310814 0.865850E-02 0.218E-01 0.03 1.0 T 3 -162.6376805 -0.659912E-02 0.113E-01 0.05 1.0 T 4 -162.6394101 -0.172962E-02 0.772E-02 0.02 1.0 T 5 -162.6376893 0.172084E-02 0.115E-01 0.03 1.0 T 6 -162.6398500 -0.216066E-02 0.133E-02 0.02 1.0 T 7 -162.6398658 -0.158715E-04 0.479E-03 0.02 2.0 T 8 -162.6398656 0.224737E-06 0.294E-03 0.02 3.3 T 9 -162.6398660 -0.367382E-06 0.129E-03 0.02 7.6 T 10 -162.6398660 -0.494774E-07 0.946E-04 0.02 10.4 T 11 -162.6398661 -0.305893E-07 0.245E-04 0.02 40.0 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.076 sec * total energy : -160.4669779 Eh change -0.3580042E-03 Eh gradient norm : 0.0060783 Eh/α predicted -0.2978820E-03 ( -16.79%) displ. norm : 0.4630116 α lambda -0.3839815E-03 maximum displ.: 0.2313518 α in ANC's #7, #12, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -162.6418538 -0.162642E+03 0.657E-02 0.03 0.0 T 2 -162.6392159 0.263793E-02 0.129E-01 0.00 1.0 T 3 -162.6394318 -0.215868E-03 0.116E-01 0.05 1.0 T 4 -162.6408811 -0.144938E-02 0.894E-02 0.01 1.0 T 5 -162.6403706 0.510580E-03 0.974E-02 0.04 1.0 T 6 -162.6418968 -0.152622E-02 0.863E-03 0.02 1.1 T 7 -162.6419040 -0.725324E-05 0.424E-03 0.03 2.3 T 8 -162.6419047 -0.678915E-06 0.258E-03 0.03 3.8 T 9 -162.6419052 -0.527123E-06 0.133E-03 0.02 7.4 T 10 -162.6419053 -0.797598E-07 0.662E-04 0.02 14.8 T 11 -162.6419053 -0.620088E-08 0.261E-04 0.02 37.6 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.076 sec * total energy : -160.4672849 Eh change -0.3069912E-03 Eh gradient norm : 0.0052892 Eh/α predicted -0.2331514E-03 ( -24.05%) displ. norm : 0.4950748 α lambda -0.3859234E-03 maximum displ.: 0.2453270 α in ANC's #7, #12, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -162.6425839 -0.162643E+03 0.803E-02 0.03 0.0 T 2 -162.6382469 0.433701E-02 0.174E-01 0.01 1.0 T 3 -162.6385147 -0.267835E-03 0.151E-01 0.07 1.0 T 4 -162.6418279 -0.331321E-02 0.823E-02 0.01 1.0 T 5 -162.6391907 0.263720E-02 0.144E-01 0.05 1.0 T 6 -162.6426519 -0.346116E-02 0.193E-02 0.02 1.0 T 7 -162.6426840 -0.320765E-04 0.570E-03 0.03 1.7 T 8 -162.6426833 0.614652E-06 0.367E-03 0.03 2.7 T 9 -162.6426845 -0.115134E-05 0.176E-03 0.03 5.6 T 10 -162.6426847 -0.227360E-06 0.823E-04 0.03 11.9 T 11 -162.6426848 -0.362705E-07 0.383E-04 0.03 25.6 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.076 sec * total energy : -160.4675677 Eh change -0.2827950E-03 Eh gradient norm : 0.0045460 Eh/α predicted -0.2402583E-03 ( -15.04%) displ. norm : 0.4467669 α lambda -0.2809664E-03 maximum displ.: 0.2238943 α in ANC's #7, #3, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -162.6431103 -0.162643E+03 0.770E-02 0.03 0.0 T 2 -162.6321809 0.109294E-01 0.253E-01 0.03 1.0 T 3 -162.6416380 -0.945711E-02 0.102E-01 0.05 1.0 T 4 -162.6421207 -0.482681E-03 0.885E-02 0.01 1.0 T 5 -162.6422357 -0.114982E-03 0.957E-02 0.03 1.0 T 6 -162.6432890 -0.105329E-02 0.186E-02 0.03 1.0 T 7 -162.6433330 -0.439803E-04 0.638E-03 0.03 1.5 T 8 -162.6433337 -0.725183E-06 0.230E-03 0.03 4.3 T 9 -162.6433339 -0.191092E-06 0.124E-03 0.03 7.9 T 10 -162.6433339 -0.712232E-07 0.743E-04 0.03 13.2 T 11 -162.6433339 -0.115278E-08 0.308E-04 0.03 31.9 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.076 sec * total energy : -160.4677432 Eh change -0.1755057E-03 Eh gradient norm : 0.0085790 Eh/α predicted -0.1685276E-03 ( -3.98%) displ. norm : 0.2925342 α lambda -0.1579351E-03 maximum displ.: 0.1395680 α in ANC's #7, #3, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -162.6416803 -0.162642E+03 0.618E-02 0.04 0.0 T 2 -162.6260106 0.156697E-01 0.290E-01 0.05 1.0 T 3 -162.6408380 -0.148274E-01 0.881E-02 0.05 1.0 T 4 -162.6416506 -0.812600E-03 0.455E-02 0.03 1.0 T 5 -162.6411520 0.498555E-03 0.750E-02 0.03 1.0 T 6 -162.6418945 -0.742458E-03 0.162E-02 0.03 1.0 T 7 -162.6419199 -0.253832E-04 0.647E-03 0.03 1.5 T 8 -162.6419233 -0.343535E-05 0.211E-03 0.03 4.7 T 9 -162.6419235 -0.148408E-06 0.113E-03 0.03 8.7 T 10 -162.6419236 -0.976933E-07 0.520E-04 0.03 18.9 T 11 -162.6419236 -0.181437E-07 0.285E-04 0.03 34.3 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.076 sec * total energy : -160.4678520 Eh change -0.1087901E-03 Eh gradient norm : 0.0041498 Eh/α predicted -0.8572987E-04 ( -21.20%) displ. norm : 0.2472359 α lambda -0.1338623E-03 maximum displ.: 0.0996159 α in ANC's #7, #1, #18, ... * RMSD in coord.: 0.7123543 α energy gain -0.5294829E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9061890254414173E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010084 0.010251 0.010367 0.010510 0.010590 0.010741 0.010837 0.011106 0.011213 0.011380 0.011623 Highest eigenvalues 2.132892 2.152135 2.209422 2.212883 2.221584 2.465459 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -162.6432138 -0.162643E+03 0.546E-02 0.04 0.0 T 2 -162.6288402 0.143737E-01 0.270E-01 0.04 1.0 T 3 -162.6430503 -0.142102E-01 0.503E-02 0.04 1.0 T 4 -162.6424195 0.630789E-03 0.805E-02 0.03 1.0 T 5 -162.6433038 -0.884227E-03 0.343E-02 0.03 1.0 T 6 -162.6433982 -0.943803E-04 0.839E-03 0.03 1.2 T 7 -162.6434055 -0.734513E-05 0.283E-03 0.03 3.5 T 8 -162.6434060 -0.462782E-06 0.161E-03 0.03 6.1 T 9 -162.6434061 -0.151217E-06 0.112E-03 0.03 8.7 T 10 -162.6434062 -0.887603E-07 0.464E-04 0.03 21.1 T 11 -162.6434062 -0.108429E-07 0.178E-04 0.03 55.2 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.076 sec * total energy : -160.4679421 Eh change -0.9012768E-04 Eh gradient norm : 0.0035974 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0511609 α lambda -0.4876071E-04 maximum displ.: 0.0215815 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -162.6428430 -0.162643E+03 0.148E-02 0.03 0.0 T 2 -162.6425583 0.284709E-03 0.399E-02 0.02 1.0 T 3 -162.6426826 -0.124366E-03 0.296E-02 0.04 1.0 T 4 -162.6428363 -0.153680E-03 0.113E-02 0.03 1.0 T 5 -162.6427724 0.639004E-04 0.213E-02 0.03 1.0 T 6 -162.6428470 -0.745552E-04 0.262E-03 0.03 3.7 T 7 -162.6428472 -0.263452E-06 0.815E-04 0.03 12.0 T 8 -162.6428473 -0.726996E-08 0.466E-04 0.03 21.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.076 sec * total energy : -160.4679848 Eh change -0.4267391E-04 Eh gradient norm : 0.0016485 Eh/α predicted -0.2662802E-04 ( -37.60%) displ. norm : 0.2508313 α lambda -0.1129103E-03 maximum displ.: 0.1079718 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -162.6408885 -0.162641E+03 0.563E-02 0.04 0.0 T 2 -162.6332019 0.768659E-02 0.202E-01 0.02 1.0 T 3 -162.6400094 -0.680743E-02 0.774E-02 0.05 1.0 T 4 -162.6409464 -0.937005E-03 0.428E-02 0.03 1.0 T 5 -162.6406916 0.254736E-03 0.428E-02 0.03 1.0 T 6 -162.6409662 -0.274585E-03 0.111E-02 0.03 1.0 T 7 -162.6409827 -0.164884E-04 0.295E-03 0.03 3.3 T 8 -162.6409826 0.715840E-07 0.149E-03 0.03 6.6 T 9 -162.6409828 -0.141820E-06 0.766E-04 0.03 12.8 T 10 -162.6409828 -0.703540E-08 0.544E-04 0.03 18.0 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.076 sec * total energy : -160.4680245 Eh change -0.3971605E-04 Eh gradient norm : 0.0064173 Eh/α predicted -0.5803628E-04 ( 46.13%) displ. norm : 0.1098018 α lambda -0.1133750E-03 maximum displ.: 0.0499097 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -162.6407969 -0.162641E+03 0.420E-02 0.03 0.0 T 2 -162.6396959 0.110106E-02 0.877E-02 0.01 1.0 T 3 -162.6389386 0.757285E-03 0.990E-02 0.06 1.0 T 4 -162.6407818 -0.184325E-02 0.260E-02 0.03 1.0 T 5 -162.6407195 0.623564E-04 0.259E-02 0.03 1.0 T 6 -162.6408025 -0.830344E-04 0.109E-02 0.03 1.0 T 7 -162.6408194 -0.169283E-04 0.233E-03 0.03 4.2 T 8 -162.6408197 -0.273384E-06 0.139E-03 0.03 7.0 T 9 -162.6408198 -0.898799E-07 0.579E-04 0.03 16.9 T 10 -162.6408198 0.189146E-09 0.337E-04 0.03 29.1 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.076 sec * total energy : -160.4680731 Eh change -0.4858788E-04 Eh gradient norm : 0.0058648 Eh/α predicted -0.5737115E-04 ( 18.08%) displ. norm : 0.0401412 α lambda -0.6569378E-04 maximum displ.: 0.0159367 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -162.6422622 -0.162642E+03 0.118E-02 0.03 0.0 T 2 -162.6422263 0.358694E-04 0.186E-02 0.03 1.0 T 3 -162.6422186 0.776095E-05 0.175E-02 0.03 1.0 T 4 -162.6422604 -0.418176E-04 0.884E-03 0.03 1.1 T 5 -162.6422643 -0.388466E-05 0.415E-03 0.03 2.4 T 6 -162.6422648 -0.506934E-06 0.139E-03 0.03 7.0 T 7 -162.6422632 0.155903E-05 0.288E-03 0.03 3.4 T 8 -162.6422647 -0.149920E-05 0.101E-03 0.03 9.7 T 9 -162.6422649 -0.143979E-06 0.327E-04 0.03 30.0 T 10 -162.6422649 -0.106914E-08 0.161E-04 0.03 60.8 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.076 sec * total energy : -160.4681223 Eh change -0.4918468E-04 Eh gradient norm : 0.0024099 Eh/α predicted -0.3289995E-04 ( -33.11%) displ. norm : 0.1324017 α lambda -0.7078144E-04 maximum displ.: 0.0709780 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -162.6432465 -0.162643E+03 0.249E-02 0.04 0.0 T 2 -162.6422660 0.980488E-03 0.737E-02 0.02 1.0 T 3 -162.6428630 -0.596953E-03 0.473E-02 0.05 1.0 T 4 -162.6431430 -0.279972E-03 0.293E-02 0.03 1.0 T 5 -162.6431570 -0.140151E-04 0.269E-02 0.04 1.0 T 6 -162.6432628 -0.105793E-03 0.412E-03 0.03 2.4 T 7 -162.6432635 -0.737611E-06 0.138E-03 0.03 7.1 T 8 -162.6432635 -0.677164E-08 0.653E-04 0.03 15.0 T 9 -162.6432635 -0.503013E-08 0.407E-04 0.03 24.1 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.076 sec * total energy : -160.4681746 Eh change -0.5234780E-04 Eh gradient norm : 0.0017389 Eh/α predicted -0.3601157E-04 ( -31.21%) displ. norm : 0.3216954 α lambda -0.6457656E-04 maximum displ.: 0.1733742 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -162.6433218 -0.162643E+03 0.577E-02 0.04 0.0 T 2 -162.6364596 0.686222E-02 0.190E-01 0.01 1.0 T 3 -162.6424051 -0.594556E-02 0.777E-02 0.06 1.0 T 4 -162.6426882 -0.283024E-03 0.749E-02 0.03 1.0 T 5 -162.6432156 -0.527399E-03 0.442E-02 0.04 1.0 T 6 -162.6434243 -0.208781E-03 0.822E-03 0.03 1.2 T 7 -162.6434299 -0.558411E-05 0.260E-03 0.04 3.8 T 8 -162.6434299 0.390754E-07 0.164E-03 0.04 6.0 T 9 -162.6434299 -0.580518E-07 0.770E-04 0.04 12.7 T 10 -162.6434300 -0.401880E-07 0.469E-04 0.04 20.9 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.076 sec * total energy : -160.4682466 Eh change -0.7193403E-04 Eh gradient norm : 0.0038925 Eh/α predicted -0.3379108E-04 ( -53.02%) displ. norm : 0.2284498 α lambda -0.6299425E-04 maximum displ.: 0.1257510 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -162.6430805 -0.162643E+03 0.410E-02 0.04 0.0 T 2 -162.6397048 0.337575E-02 0.133E-01 0.00 1.0 T 3 -162.6426756 -0.297077E-02 0.521E-02 0.05 1.0 T 4 -162.6429199 -0.244328E-03 0.479E-02 0.03 1.0 T 5 -162.6429528 -0.328819E-04 0.346E-02 0.04 1.0 T 6 -162.6431260 -0.173221E-03 0.368E-03 0.04 2.7 T 7 -162.6431271 -0.115935E-05 0.183E-03 0.04 5.4 T 8 -162.6431271 0.700237E-08 0.125E-03 0.04 7.9 T 9 -162.6431272 -0.710597E-07 0.448E-04 0.04 21.9 T 10 -162.6431272 -0.327918E-08 0.340E-04 0.04 28.9 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.076 sec * total energy : -160.4683025 Eh change -0.5593317E-04 Eh gradient norm : 0.0031178 Eh/α predicted -0.3314115E-04 ( -40.75%) displ. norm : 0.3286617 α lambda -0.8954695E-04 maximum displ.: 0.1854389 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -162.6426669 -0.162643E+03 0.582E-02 0.04 0.0 T 2 -162.6363577 0.630919E-02 0.182E-01 0.01 1.0 T 3 -162.6419369 -0.557921E-02 0.706E-02 0.06 1.0 T 4 -162.6425228 -0.585879E-03 0.600E-02 0.03 1.0 T 5 -162.6425143 0.847660E-05 0.394E-02 0.04 1.0 T 6 -162.6427531 -0.238804E-03 0.472E-03 0.04 2.1 T 7 -162.6427546 -0.150337E-05 0.281E-03 0.04 3.5 T 8 -162.6427548 -0.205932E-06 0.174E-03 0.04 5.6 T 9 -162.6427550 -0.191364E-06 0.587E-04 0.04 16.7 T 10 -162.6427550 0.162319E-08 0.454E-04 0.04 21.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.078 sec * total energy : -160.4683763 Eh change -0.7383182E-04 Eh gradient norm : 0.0017624 Eh/α predicted -0.4961111E-04 ( -32.81%) displ. norm : 0.4847815 α lambda -0.7374246E-04 maximum displ.: 0.2846158 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -162.6420452 -0.162642E+03 0.839E-02 0.05 0.0 T 2 -162.6296789 0.123663E-01 0.256E-01 0.03 1.0 T 3 -162.6408360 -0.111571E-01 0.939E-02 0.07 1.0 T 4 -162.6419843 -0.114836E-02 0.777E-02 0.03 1.0 T 5 -162.6420372 -0.528923E-04 0.347E-02 0.04 1.0 T 6 -162.6422157 -0.178516E-03 0.852E-03 0.04 1.2 T 7 -162.6422224 -0.667180E-05 0.455E-03 0.04 2.2 T 8 -162.6422236 -0.118012E-05 0.241E-03 0.04 4.1 T 9 -162.6422241 -0.498421E-06 0.801E-04 0.04 12.2 T 10 -162.6422241 -0.663769E-08 0.667E-04 0.04 14.7 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.076 sec * total energy : -160.4684552 Eh change -0.7889555E-04 Eh gradient norm : 0.0025877 Eh/α predicted -0.4072407E-04 ( -48.38%) displ. norm : 0.1659533 α lambda -0.4352413E-04 maximum displ.: 0.1057687 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -162.6432321 -0.162643E+03 0.268E-02 0.04 0.0 T 2 -162.6425889 0.643211E-03 0.600E-02 0.02 1.0 T 3 -162.6429193 -0.330396E-03 0.422E-02 0.05 1.0 T 4 -162.6432191 -0.299754E-03 0.236E-02 0.04 1.0 T 5 -162.6432197 -0.594585E-06 0.123E-02 0.04 1.0 T 6 -162.6432402 -0.205441E-04 0.380E-03 0.04 2.6 T 7 -162.6432421 -0.193161E-05 0.119E-03 0.04 8.3 T 8 -162.6432421 0.532300E-07 0.713E-04 0.04 13.8 T 9 -162.6432422 -0.660424E-07 0.239E-04 0.04 41.0 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.076 sec * total energy : -160.4684957 Eh change -0.4049593E-04 Eh gradient norm : 0.0021539 Eh/α predicted -0.2236666E-04 ( -44.77%) displ. norm : 0.3065837 α lambda -0.9623080E-04 maximum displ.: 0.1954337 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -162.6445150 -0.162645E+03 0.498E-02 0.05 0.0 T 2 -162.6419934 0.252167E-02 0.118E-01 0.01 1.0 T 3 -162.6436036 -0.161026E-02 0.733E-02 0.07 1.0 T 4 -162.6445163 -0.912699E-03 0.388E-02 0.04 1.0 T 5 -162.6445111 0.520364E-05 0.172E-02 0.04 1.0 T 6 -162.6445464 -0.352639E-04 0.656E-03 0.04 1.5 T 7 -162.6445522 -0.584696E-05 0.264E-03 0.04 3.7 T 8 -162.6445523 -0.117982E-06 0.149E-03 0.04 6.6 T 9 -162.6445527 -0.324491E-06 0.444E-04 0.04 22.1 T 10 -162.6445527 0.529511E-08 0.415E-04 0.04 23.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.076 sec * total energy : -160.4685785 Eh change -0.8273427E-04 Eh gradient norm : 0.0015134 Eh/α predicted -0.5263880E-04 ( -36.38%) displ. norm : 0.5974278 α lambda -0.1029028E-03 maximum displ.: 0.3851435 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -162.6434885 -0.162643E+03 0.973E-02 0.05 0.0 T 2 -162.6320728 0.114157E-01 0.251E-01 0.03 1.0 T 3 -162.6411301 -0.905728E-02 0.124E-01 0.09 1.0 T 4 -162.6435800 -0.244990E-02 0.712E-02 0.04 1.0 T 5 -162.6436496 -0.696762E-04 0.193E-02 0.04 1.0 T 6 -162.6436535 -0.382327E-05 0.866E-03 0.05 1.1 T 7 -162.6436567 -0.328226E-05 0.599E-03 0.04 1.6 T 8 -162.6436607 -0.398425E-05 0.375E-03 0.04 2.6 T 9 -162.6436626 -0.188933E-05 0.142E-03 0.04 6.9 T 10 -162.6436627 -0.632959E-07 0.117E-03 0.04 8.4 T 11 -162.6436628 -0.166491E-06 0.367E-04 0.04 26.7 T 12 -162.6436629 -0.187612E-07 0.157E-04 0.04 62.4 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.076 sec * total energy : -160.4686808 Eh change -0.1023102E-03 Eh gradient norm : 0.0015853 Eh/α predicted -0.5961735E-04 ( -41.73%) displ. norm : 0.2014347 α lambda -0.2837732E-04 maximum displ.: 0.1426984 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -162.6442353 -0.162644E+03 0.315E-02 0.05 0.0 T 2 -162.6435249 0.710451E-03 0.662E-02 0.02 1.0 T 3 -162.6436062 -0.813491E-04 0.585E-02 0.06 1.0 T 4 -162.6442300 -0.623769E-03 0.223E-02 0.04 1.0 T 5 -162.6442458 -0.157905E-04 0.859E-03 0.04 1.1 T 6 -162.6442477 -0.190628E-05 0.286E-03 0.04 3.4 T 7 -162.6442481 -0.412108E-06 0.215E-03 0.04 4.6 T 8 -162.6442487 -0.594634E-06 0.787E-04 0.04 12.5 T 9 -162.6442488 -0.641662E-07 0.391E-04 0.04 25.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.076 sec * total energy : -160.4687132 Eh change -0.3244569E-04 Eh gradient norm : 0.0010796 Eh/α predicted -0.1444775E-04 ( -55.47%) displ. norm : 0.1302396 α lambda -0.2255413E-04 maximum displ.: 0.0957000 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -162.6445363 -0.162645E+03 0.202E-02 0.04 0.0 T 2 -162.6443836 0.152736E-03 0.338E-02 0.04 1.0 T 3 -162.6442352 0.148368E-03 0.400E-02 0.06 1.0 T 4 -162.6444960 -0.260752E-03 0.195E-02 0.04 1.0 T 5 -162.6445199 -0.239160E-04 0.130E-02 0.05 1.0 T 6 -162.6445408 -0.208783E-04 0.313E-03 0.04 3.1 T 7 -162.6445418 -0.102906E-05 0.111E-03 0.04 8.8 T 8 -162.6445418 -0.394129E-07 0.440E-04 0.04 22.3 T 9 -162.6445418 0.304368E-09 0.267E-04 0.04 36.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.076 sec * total energy : -160.4687403 Eh change -0.2708450E-04 Eh gradient norm : 0.0009575 Eh/α predicted -0.1136598E-04 ( -58.04%) displ. norm : 0.1428350 α lambda -0.2499620E-04 maximum displ.: 0.1002785 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -162.6443461 -0.162644E+03 0.220E-02 0.04 0.0 T 2 -162.6442394 0.106735E-03 0.316E-02 0.04 1.0 T 3 -162.6441336 0.105856E-03 0.348E-02 0.05 1.0 T 4 -162.6441139 0.196911E-04 0.364E-02 0.03 1.0 T 5 -162.6443289 -0.215014E-03 0.150E-02 0.05 1.0 T 6 -162.6443540 -0.251132E-04 0.366E-03 0.04 2.7 T 7 -162.6443550 -0.103935E-05 0.128E-03 0.04 7.7 T 8 -162.6443551 -0.551445E-07 0.735E-04 0.04 13.4 T 9 -162.6443551 -0.767170E-08 0.391E-04 0.04 25.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.077 sec * total energy : -160.4687677 Eh change -0.2742987E-04 Eh gradient norm : 0.0014667 Eh/α predicted -0.1261314E-04 ( -54.02%) displ. norm : 0.1409669 α lambda -0.2034112E-04 maximum displ.: 0.0981201 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -162.6442062 -0.162644E+03 0.201E-02 0.04 0.0 T 2 -162.6441555 0.507015E-04 0.265E-02 0.05 1.0 T 3 -162.6441119 0.435945E-04 0.244E-02 0.04 1.0 T 4 -162.6439726 0.139351E-03 0.356E-02 0.05 1.0 T 5 -162.6441831 -0.210504E-03 0.155E-02 0.04 1.0 T 6 -162.6442108 -0.277091E-04 0.302E-03 0.04 3.2 T 7 -162.6442117 -0.887165E-06 0.105E-03 0.04 9.3 T 8 -162.6442117 -0.345616E-07 0.590E-04 0.04 16.6 T 9 -162.6442117 -0.279945E-08 0.349E-04 0.04 28.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.076 sec * total energy : -160.4687917 Eh change -0.2393594E-04 Eh gradient norm : 0.0010660 Eh/α predicted -0.1026515E-04 ( -57.11%) displ. norm : 0.1540293 α lambda -0.2069331E-04 maximum displ.: 0.1037124 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -162.6441108 -0.162644E+03 0.224E-02 0.04 0.0 T 2 -162.6436850 0.425813E-03 0.501E-02 0.06 1.0 T 3 -162.6437529 -0.679601E-04 0.442E-02 0.03 1.0 T 4 -162.6440963 -0.343356E-03 0.180E-02 0.04 1.0 T 5 -162.6441001 -0.380106E-05 0.132E-02 0.04 1.0 T 6 -162.6441212 -0.210773E-04 0.326E-03 0.04 3.0 T 7 -162.6441223 -0.117839E-05 0.143E-03 0.04 6.8 T 8 -162.6441224 -0.976640E-07 0.592E-04 0.04 16.6 T 9 -162.6441224 0.558381E-08 0.360E-04 0.04 27.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.077 sec * total energy : -160.4688176 Eh change -0.2595239E-04 Eh gradient norm : 0.0010400 Eh/α predicted -0.1045917E-04 ( -59.70%) displ. norm : 0.2173032 α lambda -0.2848074E-04 maximum displ.: 0.1425630 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -162.6443257 -0.162644E+03 0.323E-02 0.04 0.0 T 2 -162.6427822 0.154352E-02 0.916E-02 0.08 1.0 T 3 -162.6438377 -0.105554E-02 0.539E-02 0.03 1.0 T 4 -162.6443422 -0.504516E-03 0.211E-02 0.04 1.0 T 5 -162.6443322 0.100607E-04 0.155E-02 0.04 1.0 T 6 -162.6443589 -0.267207E-04 0.449E-03 0.04 2.2 T 7 -162.6443615 -0.260581E-05 0.222E-03 0.04 4.4 T 8 -162.6443619 -0.395413E-06 0.759E-04 0.04 12.9 T 9 -162.6443619 -0.274819E-07 0.362E-04 0.04 27.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.077 sec * total energy : -160.4688524 Eh change -0.3476198E-04 Eh gradient norm : 0.0009369 Eh/α predicted -0.1454108E-04 ( -58.17%) displ. norm : 0.2728011 α lambda -0.3079426E-04 maximum displ.: 0.1813482 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -162.6438896 -0.162644E+03 0.438E-02 0.04 0.0 T 2 -162.6409734 0.291622E-02 0.126E-01 0.09 1.0 T 3 -162.6431912 -0.221779E-02 0.662E-02 0.02 1.0 T 4 -162.6439356 -0.744488E-03 0.265E-02 0.04 1.0 T 5 -162.6439511 -0.154386E-04 0.114E-02 0.04 1.0 T 6 -162.6439606 -0.950827E-05 0.524E-03 0.04 1.9 T 7 -162.6439636 -0.296871E-05 0.272E-03 0.04 3.6 T 8 -162.6439643 -0.751530E-06 0.125E-03 0.04 7.9 T 9 -162.6439644 -0.431410E-07 0.650E-04 0.04 15.1 T 10 -162.6439644 -0.313833E-07 0.334E-04 0.04 29.4 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.076 sec * total energy : -160.4688895 Eh change -0.3707903E-04 Eh gradient norm : 0.0016584 Eh/α predicted -0.1591034E-04 ( -57.09%) displ. norm : 0.3060754 α lambda -0.3134186E-04 maximum displ.: 0.2050494 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -162.6441844 -0.162644E+03 0.491E-02 0.04 0.0 T 2 -162.6417432 0.244128E-02 0.123E-01 0.08 1.0 T 3 -162.6421196 -0.376422E-03 0.106E-01 0.01 1.0 T 4 -162.6442360 -0.211643E-02 0.233E-02 0.04 1.0 T 5 -162.6442307 0.528431E-05 0.195E-02 0.04 1.0 T 6 -162.6442400 -0.931049E-05 0.664E-03 0.04 1.5 T 7 -162.6442455 -0.550808E-05 0.324E-03 0.04 3.0 T 8 -162.6442466 -0.105943E-05 0.132E-03 0.04 7.4 T 9 -162.6442467 -0.508350E-07 0.682E-04 0.04 14.4 T 10 -162.6442467 -0.951121E-08 0.250E-04 0.04 39.2 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.076 sec * total energy : -160.4689257 Eh change -0.3621960E-04 Eh gradient norm : 0.0021480 Eh/α predicted -0.1632708E-04 ( -54.92%) displ. norm : 0.2538281 α lambda -0.3827565E-04 maximum displ.: 0.1708089 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -162.6437130 -0.162644E+03 0.431E-02 0.04 0.0 T 2 -162.6418731 0.183996E-02 0.106E-01 0.08 1.0 T 3 -162.6422966 -0.423576E-03 0.879E-02 0.01 1.0 T 4 -162.6437344 -0.143772E-02 0.236E-02 0.04 1.0 T 5 -162.6437580 -0.236476E-04 0.117E-02 0.04 1.0 T 6 -162.6437601 -0.204945E-05 0.438E-03 0.04 2.2 T 7 -162.6437604 -0.354010E-06 0.240E-03 0.04 4.1 T 8 -162.6437608 -0.369063E-06 0.185E-03 0.04 5.3 T 9 -162.6437611 -0.261879E-06 0.691E-04 0.04 14.2 T 10 -162.6437611 -0.470135E-07 0.378E-04 0.04 25.9 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.076 sec * total energy : -160.4689575 Eh change -0.3183274E-04 Eh gradient norm : 0.0015908 Eh/α predicted -0.2037262E-04 ( -36.00%) displ. norm : 0.5082562 α lambda -0.4804927E-04 maximum displ.: 0.3444877 α in ANC's #2, #3, #5, ... * RMSD in coord.: 0.4258262 α energy gain -0.1105515E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8931644878074397E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010051 0.010238 0.010322 0.010499 0.010513 0.010658 0.010900 0.011043 0.011208 0.011332 0.011636 Highest eigenvalues 2.131153 2.152546 2.207467 2.212630 2.221895 2.458398 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -162.6429261 -0.162643E+03 0.843E-02 0.03 0.0 T 2 -162.6387532 0.417288E-02 0.173E-01 0.10 1.0 T 3 -162.6362284 0.252477E-02 0.187E-01 0.01 1.0 T 4 -162.6429056 -0.667715E-02 0.451E-02 0.05 1.0 T 5 -162.6429638 -0.582345E-04 0.299E-02 0.04 1.0 T 6 -162.6430504 -0.865675E-04 0.105E-02 0.04 1.0 T 7 -162.6430656 -0.152006E-04 0.435E-03 0.04 2.3 T 8 -162.6430666 -0.956987E-06 0.251E-03 0.04 3.9 T 9 -162.6430666 -0.666690E-07 0.869E-04 0.04 11.3 T 10 -162.6430667 -0.584755E-07 0.488E-04 0.04 20.1 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.076 sec * total energy : -160.4690118 Eh change -0.5427252E-04 Eh gradient norm : 0.0037581 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0321582 α lambda -0.3843196E-05 maximum displ.: 0.0118867 α in ANC's #11, #10, #9, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -162.6445625 -0.162645E+03 0.158E-02 0.04 0.0 T 2 -162.6444299 0.132547E-03 0.344E-02 0.03 1.0 T 3 -162.6444041 0.258222E-04 0.292E-02 0.05 1.0 T 4 -162.6445430 -0.138858E-03 0.134E-02 0.04 1.0 T 5 -162.6445665 -0.235383E-04 0.544E-03 0.04 1.8 T 6 -162.6445675 -0.989691E-06 0.260E-03 0.04 3.8 T 7 -162.6445677 -0.220358E-06 0.109E-03 0.04 9.0 T 8 -162.6445678 -0.127277E-06 0.634E-04 0.04 15.5 T 9 -162.6445679 -0.231593E-07 0.300E-04 0.04 32.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.076 sec * total energy : -160.4690283 Eh change -0.1651019E-04 Eh gradient norm : 0.0008488 Eh/α predicted -0.1199473E-04 ( -27.35%) displ. norm : 0.1144524 α lambda -0.3175060E-04 maximum displ.: 0.0445648 α in ANC's #11, #10, #9, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -162.6473693 -0.162647E+03 0.322E-02 0.04 0.0 T 2 -162.6460770 0.129224E-02 0.930E-02 0.02 1.0 T 3 -162.6467339 -0.656852E-03 0.602E-02 0.06 1.0 T 4 -162.6473765 -0.642641E-03 0.179E-02 0.04 1.0 T 5 -162.6473965 -0.199572E-04 0.116E-02 0.04 1.0 T 6 -162.6473988 -0.236475E-05 0.564E-03 0.04 1.7 T 7 -162.6473996 -0.739575E-06 0.186E-03 0.04 5.3 T 8 -162.6473997 -0.142581E-06 0.154E-03 0.04 6.4 T 9 -162.6474000 -0.225338E-06 0.640E-04 0.04 15.3 T 10 -162.6474000 -0.888798E-08 0.385E-04 0.04 25.5 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.076 sec * total energy : -160.4690429 Eh change -0.1461687E-04 Eh gradient norm : 0.0058873 Eh/α predicted -0.1596787E-04 ( 9.24%) displ. norm : 0.0640799 α lambda -0.3009289E-04 maximum displ.: 0.0276630 α in ANC's #11, #10, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -162.6466195 -0.162647E+03 0.253E-02 0.04 0.0 T 2 -162.6465094 0.110120E-03 0.372E-02 0.03 1.0 T 3 -162.6462356 0.273813E-03 0.451E-02 0.05 1.0 T 4 -162.6464754 -0.239850E-03 0.326E-02 0.03 1.0 T 5 -162.6466251 -0.149735E-03 0.806E-03 0.04 1.2 T 6 -162.6466260 -0.872334E-06 0.513E-03 0.04 1.9 T 7 -162.6466297 -0.365176E-05 0.155E-03 0.04 6.3 T 8 -162.6466299 -0.193203E-06 0.835E-04 0.04 11.7 T 9 -162.6466299 -0.273648E-07 0.489E-04 0.04 20.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.076 sec * total energy : -160.4690621 Eh change -0.1922582E-04 Eh gradient norm : 0.0023142 Eh/α predicted -0.1510940E-04 ( -21.41%) displ. norm : 0.0498623 α lambda -0.1522655E-04 maximum displ.: 0.0230949 α in ANC's #11, #1, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -162.6451283 -0.162645E+03 0.133E-02 0.04 0.0 T 2 -162.6450933 0.350597E-04 0.213E-02 0.04 1.0 T 3 -162.6450138 0.794991E-04 0.245E-02 0.05 1.0 T 4 -162.6451078 -0.940132E-04 0.130E-02 0.04 1.0 T 5 -162.6451302 -0.224065E-04 0.430E-03 0.04 2.3 T 6 -162.6451304 -0.258361E-06 0.227E-03 0.04 4.3 T 7 -162.6451310 -0.560000E-06 0.100E-03 0.04 9.8 T 8 -162.6451311 -0.100163E-06 0.578E-04 0.04 17.0 T 9 -162.6451311 -0.131490E-07 0.274E-04 0.04 35.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.076 sec * total energy : -160.4690732 Eh change -0.1108720E-04 Eh gradient norm : 0.0010662 Eh/α predicted -0.7633436E-05 ( -31.15%) displ. norm : 0.0997132 α lambda -0.1393498E-04 maximum displ.: 0.0441559 α in ANC's #11, #1, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -162.6432567 -0.162643E+03 0.206E-02 0.04 0.0 T 2 -162.6431889 0.677755E-04 0.320E-02 0.03 1.0 T 3 -162.6429625 0.226345E-03 0.387E-02 0.05 1.0 T 4 -162.6432337 -0.271138E-03 0.142E-02 0.04 1.0 T 5 -162.6432584 -0.247482E-04 0.733E-03 0.04 1.3 T 6 -162.6432598 -0.137763E-05 0.194E-03 0.04 5.1 T 7 -162.6432600 -0.237988E-06 0.139E-03 0.04 7.0 T 8 -162.6432602 -0.177641E-06 0.779E-04 0.04 12.6 T 9 -162.6432603 -0.821807E-07 0.266E-04 0.04 36.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.077 sec * total energy : -160.4690854 Eh change -0.1219230E-04 Eh gradient norm : 0.0025184 Eh/α predicted -0.7002200E-05 ( -42.57%) displ. norm : 0.0529519 α lambda -0.8794106E-05 maximum displ.: 0.0242910 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -162.6435069 -0.162644E+03 0.978E-03 0.04 0.0 T 2 -162.6434943 0.125619E-04 0.136E-02 0.04 1.0 T 3 -162.6434467 0.475995E-04 0.176E-02 0.05 1.0 T 4 -162.6434911 -0.443065E-04 0.102E-02 0.04 1.0 T 5 -162.6435051 -0.140361E-04 0.496E-03 0.04 2.0 T 6 -162.6435076 -0.246943E-05 0.145E-03 0.04 6.8 T 7 -162.6435078 -0.253094E-06 0.536E-04 0.04 18.3 T 8 -162.6435078 -0.501055E-08 0.336E-04 0.04 29.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.077 sec * total energy : -160.4690931 Eh change -0.7724642E-05 Eh gradient norm : 0.0021759 Eh/α predicted -0.4410344E-05 ( -42.91%) displ. norm : 0.1501795 α lambda -0.2314309E-04 maximum displ.: 0.0700099 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -162.6446878 -0.162645E+03 0.276E-02 0.04 0.0 T 2 -162.6446131 0.746666E-04 0.382E-02 0.03 1.0 T 3 -162.6443702 0.242902E-03 0.410E-02 0.06 1.0 T 4 -162.6444882 -0.117946E-03 0.342E-02 0.03 1.0 T 5 -162.6446786 -0.190428E-03 0.134E-02 0.04 1.0 T 6 -162.6446931 -0.144339E-04 0.409E-03 0.04 2.4 T 7 -162.6446951 -0.206974E-05 0.152E-03 0.04 6.5 T 8 -162.6446952 -0.359348E-07 0.890E-04 0.04 11.0 T 9 -162.6446952 -0.462382E-07 0.383E-04 0.04 25.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.076 sec * total energy : -160.4691095 Eh change -0.1631562E-04 Eh gradient norm : 0.0007625 Eh/α predicted -0.1183562E-04 ( -27.46%) displ. norm : 0.1928696 α lambda -0.1163951E-04 maximum displ.: 0.0935651 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -162.6452111 -0.162645E+03 0.374E-02 0.04 0.0 T 2 -162.6451901 0.209471E-04 0.372E-02 0.04 1.0 T 3 -162.6450543 0.135848E-03 0.343E-02 0.05 1.0 T 4 -162.6434606 0.159369E-02 0.937E-02 0.01 1.0 T 5 -162.6452072 -0.174659E-02 0.124E-02 0.04 1.0 T 6 -162.6452178 -0.106293E-04 0.576E-03 0.04 1.7 T 7 -162.6452225 -0.472916E-05 0.168E-03 0.04 5.8 T 8 -162.6452226 -0.427056E-07 0.137E-03 0.04 7.2 T 9 -162.6452226 -0.628960E-07 0.459E-04 0.04 21.4 T 10 -162.6452226 -0.449776E-08 0.195E-04 0.04 50.3 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.074 sec * total energy : -160.4691196 Eh change -0.1012729E-04 Eh gradient norm : 0.0011609 Eh/α predicted -0.5916865E-05 ( -41.58%) displ. norm : 0.0727140 α lambda -0.6652758E-05 maximum displ.: 0.0407400 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -162.6455377 -0.162646E+03 0.122E-02 0.04 0.0 T 2 -162.6454945 0.432186E-04 0.208E-02 0.05 1.0 T 3 -162.6453903 0.104188E-03 0.274E-02 0.03 1.0 T 4 -162.6455334 -0.143090E-03 0.759E-03 0.04 1.3 T 5 -162.6455378 -0.447257E-05 0.539E-03 0.04 1.8 T 6 -162.6455389 -0.111127E-05 0.168E-03 0.04 5.8 T 7 -162.6455393 -0.341282E-06 0.755E-04 0.04 13.0 T 8 -162.6455393 -0.347576E-07 0.400E-04 0.04 24.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.076 sec * total energy : -160.4691268 Eh change -0.7256923E-05 Eh gradient norm : 0.0015100 Eh/α predicted -0.3334607E-05 ( -54.05%) displ. norm : 0.1102662 α lambda -0.1116448E-04 maximum displ.: 0.0618261 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -162.6452052 -0.162645E+03 0.189E-02 0.04 0.0 T 2 -162.6451159 0.893562E-04 0.279E-02 0.05 1.0 T 3 -162.6448607 0.255156E-03 0.420E-02 0.03 1.0 T 4 -162.6451730 -0.312329E-03 0.176E-02 0.05 1.0 T 5 -162.6452086 -0.355646E-04 0.515E-03 0.04 1.9 T 6 -162.6452092 -0.612632E-06 0.171E-03 0.04 5.7 T 7 -162.6452092 -0.400144E-07 0.692E-04 0.04 14.2 T 8 -162.6452092 0.263597E-08 0.579E-04 0.04 16.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.076 sec * total energy : -160.4691400 Eh change -0.1311005E-04 Eh gradient norm : 0.0011654 Eh/α predicted -0.5615370E-05 ( -57.17%) displ. norm : 0.1605033 α lambda -0.1246933E-04 maximum displ.: 0.0893727 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -162.6447112 -0.162645E+03 0.245E-02 0.04 0.0 T 2 -162.6443977 0.313522E-03 0.480E-02 0.05 1.0 T 3 -162.6441358 0.261861E-03 0.545E-02 0.02 1.0 T 4 -162.6446972 -0.561343E-03 0.158E-02 0.04 1.0 T 5 -162.6447186 -0.213944E-04 0.674E-03 0.04 1.5 T 6 -162.6447195 -0.911725E-06 0.221E-03 0.04 4.4 T 7 -162.6447197 -0.207225E-06 0.123E-03 0.04 7.9 T 8 -162.6447198 -0.763360E-07 0.956E-04 0.04 10.3 T 9 -162.6447198 -0.682186E-07 0.397E-04 0.04 24.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.076 sec * total energy : -160.4691543 Eh change -0.1438065E-04 Eh gradient norm : 0.0010431 Eh/α predicted -0.6308722E-05 ( -56.13%) displ. norm : 0.1716152 α lambda -0.1054224E-04 maximum displ.: 0.0973830 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -162.6445661 -0.162645E+03 0.258E-02 0.04 0.0 T 2 -162.6441841 0.381978E-03 0.525E-02 0.06 1.0 T 3 -162.6439051 0.278991E-03 0.585E-02 0.02 1.0 T 4 -162.6445572 -0.652040E-03 0.151E-02 0.04 1.0 T 5 -162.6445733 -0.161700E-04 0.763E-03 0.04 1.3 T 6 -162.6445754 -0.210440E-05 0.259E-03 0.04 3.8 T 7 -162.6445760 -0.563217E-06 0.137E-03 0.04 7.1 T 8 -162.6445762 -0.164843E-06 0.839E-04 0.04 11.7 T 9 -162.6445762 -0.202002E-07 0.408E-04 0.04 24.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.076 sec * total energy : -160.4691662 Eh change -0.1188076E-04 Eh gradient norm : 0.0007452 Eh/α predicted -0.5345043E-05 ( -55.01%) displ. norm : 0.1484920 α lambda -0.7813591E-05 maximum displ.: 0.0864539 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -162.6446828 -0.162645E+03 0.212E-02 0.04 0.0 T 2 -162.6444642 0.218542E-03 0.417E-02 0.05 1.0 T 3 -162.6441895 0.274747E-03 0.502E-02 0.03 1.0 T 4 -162.6446785 -0.489047E-03 0.110E-02 0.04 1.0 T 5 -162.6446875 -0.895746E-05 0.481E-03 0.04 2.0 T 6 -162.6446883 -0.832823E-06 0.150E-03 0.04 6.6 T 7 -162.6446884 -0.230775E-07 0.105E-03 0.04 9.3 T 8 -162.6446885 -0.111705E-06 0.591E-04 0.04 16.6 T 9 -162.6446885 -0.239723E-07 0.304E-04 0.04 32.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.075 sec * total energy : -160.4691747 Eh change -0.8445631E-05 Eh gradient norm : 0.0004623 Eh/α predicted -0.3949569E-05 ( -53.24%) displ. norm : 0.1088998 α lambda -0.5177945E-05 maximum displ.: 0.0652771 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -162.6447977 -0.162645E+03 0.165E-02 0.04 0.0 T 2 -162.6446466 0.151153E-03 0.342E-02 0.05 1.0 T 3 -162.6445304 0.116141E-03 0.372E-02 0.03 1.0 T 4 -162.6447933 -0.262821E-03 0.964E-03 0.04 1.0 T 5 -162.6448003 -0.706445E-05 0.566E-03 0.04 1.7 T 6 -162.6448016 -0.125528E-05 0.171E-03 0.04 5.7 T 7 -162.6448018 -0.243466E-06 0.882E-04 0.04 11.1 T 8 -162.6448019 -0.763460E-07 0.555E-04 0.04 17.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.076 sec * total energy : -160.4691803 Eh change -0.5627693E-05 Eh gradient norm : 0.0007153 Eh/α predicted -0.2606027E-05 ( -53.69%) displ. norm : 0.0827559 α lambda -0.4017284E-05 maximum displ.: 0.0501083 α in ANC's #2, #1, #22, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -162.6451534 -0.162645E+03 0.120E-02 0.04 0.0 T 2 -162.6450764 0.769791E-04 0.261E-02 0.05 1.0 T 3 -162.6450039 0.725261E-04 0.278E-02 0.03 1.0 T 4 -162.6451535 -0.149615E-03 0.546E-03 0.04 1.8 T 5 -162.6451548 -0.129794E-05 0.494E-03 0.04 2.0 T 6 -162.6451551 -0.339860E-06 0.177E-03 0.04 5.5 T 7 -162.6451554 -0.336403E-06 0.791E-04 0.04 12.4 T 8 -162.6451555 -0.482842E-07 0.260E-04 0.04 37.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.076 sec * total energy : -160.4691844 Eh change -0.4071502E-05 Eh gradient norm : 0.0008036 Eh/α predicted -0.2017009E-05 ( -50.46%) displ. norm : 0.0750782 α lambda -0.3427885E-05 maximum displ.: 0.0446372 α in ANC's #1, #2, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 58 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0542807 Eh -34.0616 kcal/mol total RMSD : 0.9749962 a0 0.5159 Å total power (kW/mol): -2.4571350 (step) -8.8975 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 16.017 sec optimizer setup ... 0 min, 0.002 sec ( 0.009%) model hessian ... 0 min, 0.661 sec ( 4.130%) ANC generation ... 0 min, 0.035 sec ( 0.218%) coordinate transformation ... 0 min, 0.005 sec ( 0.030%) single point calculation ... 0 min, 15.152 sec ( 94.599%) optimization log ... 0 min, 0.033 sec ( 0.206%) hessian update ... 0 min, 0.006 sec ( 0.038%) rational function ... 0 min, 0.025 sec ( 0.158%) ================ final structure: ================ 104 xtb: 6.5.1 (b24c23e) N -2.89347289980432 0.59220462306290 4.61712094690765 Mo -3.53607341711210 2.42014633894325 4.80344890643957 N -4.83525152880419 2.05753770781549 6.19196362536451 C -4.37769103171652 1.84458487849235 7.55594286895350 C -2.95895292969506 1.27073724354095 7.54336257826793 N -2.13771273399164 2.00602151132092 6.57096859146803 C -1.04614340520678 1.17342513226264 6.05670166532028 C -1.62892431529968 0.10634093139804 5.10976724189636 C -1.60285644317693 3.24807913500929 7.14622369067723 C -1.66596550236544 4.30402728285683 6.03377726195292 N -2.98849532861352 4.20878915374488 5.46477882512514 H -0.91613133742465 -0.07955636150292 4.29347273740206 H -1.76983466671635 -0.84483972502902 5.64512811354318 H -0.36592146877110 1.82082547962672 5.49915025317018 H -0.49170507224312 0.70112289051560 6.87745422097391 H -1.45166201985287 5.29952926391889 6.43721060699797 H -0.91357369004154 4.08269680562390 5.26409347522097 H -2.24973958972872 3.57325094449190 7.96450288819276 H -0.58678462095173 3.10943161656816 7.52909057497144 H -5.03745170790452 1.14113203116265 8.08341314374964 H -4.40057902870936 2.79003178212280 8.11916749968205 H -3.01530713718016 0.22542338100100 7.23133313252276 H -2.51082086836924 1.31069943606294 8.54338413669904 C -3.88421062956224 -0.42685888052543 4.40726711790304 C -3.50758559283882 -1.41190538253009 3.28566478293515 C -3.43407904709717 -0.71349507652449 1.93456424779609 O -4.77539539769334 -0.50268169077909 1.48189014741395 C -4.90548878007153 -0.03912241452029 0.19275895888440 C -5.67629978506993 -0.76257623568744 -0.70113699665992 C -5.81702321416507 -0.29709922450219 -2.00708744887608 N -5.24310525951081 0.79124429183837 -2.46752958153965 C -4.50168914017624 1.52644025289180 -1.61645526260850 C -3.89875621559669 2.71566795568550 -2.07130923414343 C -3.18987690683738 3.48644113740274 -1.17513423459698 C -3.10660179566973 3.07432650245061 0.15198616406166 N -3.63463926734793 1.95534654329642 0.61405179021734 C -4.31490307559649 1.17033562909491 -0.24963898757909 C -3.89024012524889 5.24572785459699 5.90860978455985 C -4.97706064458679 5.51389732336732 4.86732569749273 C -4.36495511146897 5.98692244043488 3.54343439221287 O -5.02065706276887 5.40810008656024 2.42270734234158 C -6.26699135563443 5.83308832573503 2.06393091723792 C -6.86603862856389 7.01432588178791 2.45305553139613 C -8.09791555025371 7.35667287296950 1.89247636099620 N -8.73121021926595 6.64671851205032 0.99035998219685 C -8.18092809416279 5.48040976981154 0.60543886492253 C -8.81307653884108 4.70081748657376 -0.38598759184452 C -8.24945171044176 3.49437470328628 -0.73093495503808 C -7.10751455473686 3.06710697384684 -0.05182242158095 N -6.46463760080532 3.77577583431665 0.85056457144096 C -6.96719288854380 4.99205255891908 1.15592339934817 C -6.26608947330009 1.95370606192525 6.09601852803677 C -7.03277021723163 3.10805681695549 6.78328773749666 C -8.24069091343049 3.50634745274787 5.94529020002702 O -7.77201455705679 3.96021743987283 4.66991409687331 C -8.69129296763632 3.79039841039811 3.64740902622624 C -9.68779641607843 4.72836188882926 3.43110974256024 C -10.58831107722312 4.52382004135181 2.39344570924872 N -10.57233282256564 3.46908426407786 1.60471552288692 C -9.63236044493919 2.52777533752800 1.81572320050831 C -9.62320101431729 1.37061158581985 1.01687561255010 C -8.67287074708704 0.39567959575327 1.26434369585308 C -7.73186241409097 0.61205099579614 2.25867348756398 N -7.68759919611499 1.69699950008805 3.02357564782994 C -8.63588251980107 2.64447293696873 2.82541066064205 H -4.04711996404459 -1.01116769692099 5.33286094198240 H -4.82700670091752 0.06229606240976 4.13190760738812 H -2.54108997838339 -1.86823275233558 3.49810385647377 H -4.26196797302382 -2.19791137012036 3.23063084808397 H -2.91077464003627 -1.34336561213637 1.20317327698961 H -2.90919193856565 0.24674607860500 2.02098755179842 H -6.15016057415986 -1.67655677393955 -0.38046306282713 H -6.41252778647287 -0.84644146266954 -2.72373232770176 H -4.02090697688659 2.99672647159240 -3.10524135206491 H -2.71644771913163 4.40530814412343 -1.48365695777440 H -2.57741681737780 3.66110379678153 0.88958752637610 H -3.33433213443967 6.17924475362753 6.07675003270803 H -4.37861395799102 4.97358642080035 6.86081827273378 H -5.68645078037909 6.24863393029905 5.25066556837745 H -5.52127069815571 4.58294531316483 4.67812254157529 H -3.33940710912494 5.60668276010455 3.45896803244476 H -4.34541766752428 7.07791327146079 3.46039846122848 H -6.40353762252705 7.68441758716103 3.15837254601595 H -8.58667247530062 8.27717783257155 2.18228712357538 H -9.71901161916505 5.06658331954988 -0.84098096495024 H -8.68488018217210 2.86498190471196 -1.49028470370068 H -6.69151741492842 2.08849208378058 -0.24953883913658 H -6.61251618782645 0.99737536599614 6.52517096075714 H -6.53477473440094 1.96583657922807 5.03817296378947 H -6.37700237075126 3.97535784661512 6.86499394062767 H -7.37235143660722 2.82995489295803 7.78065872867865 H -8.80957906009231 4.31151916448609 6.42843366086867 H -8.90603344401764 2.64504206921967 5.80394674450404 H -9.75271820275772 5.60462445414324 4.05688358017571 H -11.36619985163228 5.24535908087484 2.18682175700237 H -10.36930577140288 1.26214557674105 0.24625064499805 H -8.64528977683929 -0.51358479312109 0.68520618290576 H -6.95485784879163 -0.11531993146027 2.45641492353751 N -4.95129303761154 2.57533498817689 3.04297077772200 H -4.99951571734264 3.50687108607642 2.63106359805570 H -5.93332104225580 2.28172555584803 3.08112128964895 H -4.51942291128769 2.05888896745383 2.26765353069139 N -2.22074754171842 2.81901574994234 3.54544729511926 N -1.38166661682329 3.14027944122635 2.86435724863130 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9465 N1-C8=1.4415 N1-C24=1.4367 Mo2-N1=1.9465 Mo2-N3=1.9358 Mo2-N6=2.2915 Mo2-N11=1.9840 Mo2-N99=2.2641 Mo2-N103=1.8633 N3-Mo2=1.9358 N3-C4=1.4544 N3-C52=1.4378 C4-N3=1.4544 C4-C5=1.5305 C4-H20=1.0993 C4-H21=1.1007 C5-C4=1.5305 C5-N6=1.4699 C5-H22=1.0923 C5-H23=1.0966 N6-Mo2=2.2915 N6-C5=1.4699 N6-C7=1.4660 N6-C9=1.4696 C7-N6=1.4660 C7-C8=1.5411 C7-H14=1.0921 C7-H15=1.0973 C8-N1=1.4415 C8-C7=1.5411 C8-H12=1.0995 C8-H13=1.1006 C9-N6=1.4696 C9-C10=1.5351 C9-H18=1.0926 C9-H19=1.0946 C10-C9=1.5351 C10-N11=1.4429 C10-H16=1.0953 C10-H17=1.0989 N11-Mo2=1.9840 N11-C10=1.4429 N11-C38=1.4441 H12-C8=1.0995 H13-C8=1.1006 H14-C7=1.0921 H15-C7=1.0973 H16-C10=1.0953 H17-C10=1.0989 H18-C9=1.0926 H19-C9=1.0946 H20-C4=1.0993 H21-C4=1.1007 H22-C5=1.0923 H23-C5=1.0966 C24-N1=1.4367 C24-C25=1.5395 C24-H66=1.1067 C24-H67=1.0973 C25-C24=1.5395 C25-C26=1.5227 C25-H68=1.0897 C25-H69=1.0908 C26-C25=1.5227 C26-O27=1.4313 C26-H70=1.0980 C26-H71=1.0977 O27-C26=1.4313 O27-C28=1.3761 C28-O27=1.3761 C28-C29=1.3844 C28-C37=1.4168 C29-C28=1.3844 C29-C30=1.3935 C29-H72=1.0783 C30-C29=1.3935 C30-N31=1.3137 C30-H73=1.0817 N31-C30=1.3137 N31-C32=1.3470 C32-N31=1.3470 C32-C33=1.4088 C32-C37=1.4247 C33-C32=1.4088 C33-C34=1.3783 C33-H74=1.0784 C34-C33=1.3783 C34-C35=1.3921 C34-H75=1.0787 C35-C34=1.3921 C35-N36=1.3208 C35-H76=1.0809 N36-C35=1.3208 N36-C37=1.3509 C37-C28=1.4168 C37-C32=1.4247 C37-N36=1.3509 C38-N11=1.4441 C38-C39=1.5288 C38-H77=1.0994 C38-H78=1.1042 C39-C38=1.5288 C39-C40=1.5333 C39-H79=1.0909 C39-H80=1.0948 C40-C39=1.5333 C40-O41=1.4216 C40-H81=1.0970 C40-H82=1.0943 O41-C40=1.4216 O41-C42=1.3648 C42-O41=1.3648 C42-C43=1.3804 C42-C51=1.4220 C43-C42=1.3804 C43-C44=1.3961 C43-H83=1.0772 C44-C43=1.3961 C44-N45=1.3111 C44-H84=1.0818 N45-C44=1.3111 N45-C46=1.3458 C46-N45=1.3458 C46-C47=1.4108 C46-C51=1.4194 C47-C46=1.4108 C47-C48=1.3756 C47-H85=1.0777 C48-C47=1.3756 C48-C49=1.3956 C48-H86=1.0781 C49-C48=1.3956 C49-N50=1.3152 C49-H87=1.0816 N50-C49=1.3152 N50-C51=1.3510 C51-C42=1.4220 C51-C46=1.4194 C51-N50=1.3510 C52-N3=1.4378 C52-C53=1.5468 C52-H88=1.1040 C52-H89=1.0915 C53-C52=1.5468 C53-C54=1.5231 C53-H90=1.0904 C53-H91=1.0897 C54-C53=1.5231 C54-O55=1.4326 C54-H92=1.0979 C54-H93=1.0975 O55-C54=1.4326 O55-C56=1.3854 C56-O55=1.3854 C56-C57=1.3855 C56-C65=1.4113 C57-C56=1.3855 C57-C58=1.3891 C57-H94=1.0787 C58-C57=1.3891 C58-N59=1.3171 C58-H95=1.0809 N59-C58=1.3171 N59-C60=1.3469 C60-N59=1.3469 C60-C61=1.4062 C60-C65=1.4234 C61-C60=1.4062 C61-C62=1.3838 C61-H96=1.0781 C62-C61=1.3838 C62-C63=1.3860 C62-H97=1.0784 C63-C62=1.3860 C63-N64=1.3282 C63-H98=1.0825 N64-C63=1.3282 N64-C65=1.3551 C65-C56=1.4113 C65-C60=1.4234 C65-N64=1.3551 H66-C24=1.1067 H67-C24=1.0973 H68-C25=1.0897 H69-C25=1.0908 H70-C26=1.0980 H71-C26=1.0977 H72-C29=1.0783 H73-C30=1.0817 H74-C33=1.0784 H75-C34=1.0787 H76-C35=1.0809 H77-C38=1.0994 H78-C38=1.1042 H79-C39=1.0909 H80-C39=1.0948 H81-C40=1.0970 H82-C40=1.0943 H83-C43=1.0772 H84-C44=1.0818 H85-C47=1.0777 H86-C48=1.0781 H87-C49=1.0816 H88-C52=1.1040 H89-C52=1.0915 H90-C53=1.0904 H91-C53=1.0897 H92-C54=1.0979 H93-C54=1.0975 H94-C57=1.0787 H95-C58=1.0809 H96-C61=1.0781 H97-C62=1.0784 H98-C63=1.0825 N99-Mo2=2.2641 N99-H100=1.0197 N99-H101=1.0257 N99-H102=1.0268 H100-N99=1.0197 H101-N99=1.0257 H102-N99=1.0268 N103-Mo2=1.8633 N103-N104=1.1275 N104-N103=1.1275 C H Rav=1.0908 sigma=0.0088 Rmin=1.0772 Rmax=1.1067 45 C C Rav=1.4395 sigma=0.0631 Rmin=1.3756 Rmax=1.5468 30 N H Rav=1.0241 sigma=0.0031 Rmin=1.0197 Rmax=1.0268 3 N C Rav=1.3841 sigma=0.0602 Rmin=1.3111 Rmax=1.4699 21 N N Rav=1.1275 sigma=0.0000 Rmin=1.1275 Rmax=1.1275 1 O C Rav=1.4020 sigma=0.0274 Rmin=1.3648 Rmax=1.4326 6 Mo N Rav=2.0475 sigma=0.1669 Rmin=1.8633 Rmax=2.2915 6 selected bond angles (degree) -------------------- C8-N1-Mo2=124.99 C24-N1-Mo2=116.90 C24-N1-C8=114.57 N3-Mo2-N1= 96.56 N6-Mo2-N1= 72.70 N6-Mo2-N3= 79.77 N11-Mo2-N1=141.94 N11-Mo2-N3= 96.60 N11-Mo2-N6= 74.78 N99-Mo2-N1=101.32 N99-Mo2-N3= 98.69 N99-Mo2-N6=173.50 N99-Mo2-N11=111.71 N103-Mo2-N1= 84.45 N103-Mo2-N3=176.51 N103-Mo2-N6= 97.39 N103-Mo2-N11= 80.63 N103-Mo2-N99= 84.35 C4-N3-Mo2=119.27 C52-N3-Mo2=129.31 C52-N3-C4=111.41 C5-C4-N3=109.81 H20-C4-N3=110.79 H20-C4-C5=108.69 H21-C4-N3=110.34 H21-C4-C5=110.21 H21-C4-H20=106.96 N6-C5-C4=109.62 H22-C5-C4=108.26 H22-C5-N6=108.57 H23-C5-C4=110.96 H23-C5-N6=110.90 H23-C5-H22=108.45 C5-N6-Mo2=105.05 C7-N6-Mo2=106.64 C7-N6-C5=111.34 C9-N6-Mo2=111.79 C9-N6-C5=111.54 C9-N6-C7=110.26 C8-C7-N6=109.10 H14-C7-N6=107.83 H14-C7-C8=109.41 H15-C7-N6=110.99 H15-C7-C8=110.65 H15-C7-H14=108.80 C7-C8-N1=107.96 H12-C8-N1=111.84 H12-C8-C7=109.15 H13-C8-N1=110.20 H13-C8-C7=110.36 H13-C8-H12=107.34 C10-C9-N6=106.42 H18-C9-N6=109.22 H18-C9-C10=108.28 H19-C9-N6=111.57 H19-C9-C10=112.26 H19-C9-H18=108.98 N11-C10-C9=106.14 H16-C10-C9=110.50 H16-C10-N11=112.62 H17-C10-C9=109.93 H17-C10-N11=109.76 H17-C10-H16=107.88 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=254.69 N3-Mo2-N1-C24= 52.23 N6-Mo2-N1-C8=331.80 N6-Mo2-N1-C24=129.34 N11-Mo2-N1-C8= 4.25 N11-Mo2-N1-C24=161.79 N99-Mo2-N1-C8=154.43 N99-Mo2-N1-C24=311.97 N103-Mo2-N1-C8= 71.34 N103-Mo2-N1-C24=228.88 C4-N3-Mo2-N1= 76.15 C4-N3-Mo2-N6= 5.11 C4-N3-Mo2-N11=291.93 C4-N3-Mo2-N99=178.71 C4-N3-Mo2-N103=329.35 C52-N3-Mo2-N1=256.31 C52-N3-Mo2-N6=185.27 C52-N3-Mo2-N11=112.10 C52-N3-Mo2-N99=358.87 C52-N3-Mo2-N103=149.51 C5-C4-N3-Mo2=331.83 C5-C4-N3-C52=151.70 H20-C4-N3-Mo2=211.77 H20-C4-N3-C52= 31.63 H21-C4-N3-Mo2= 93.51 H21-C4-N3-C52=273.38 N6-C5-C4-N3= 44.54 N6-C5-C4-H20=165.87 N6-C5-C4-H21=282.78 H22-C5-C4-N3=286.26 H22-C5-C4-H20= 47.59 H22-C5-C4-H21=164.51 H23-C5-C4-N3=167.36 H23-C5-C4-H20=288.70 H23-C5-C4-H21= 45.61 C5-N6-Mo2-N1=279.03 C5-N6-Mo2-N3= 19.28 C5-N6-Mo2-N11=119.08 C5-N6-Mo2-N99=302.44 C5-N6-Mo2-N103=197.22 C7-N6-Mo2-N1= 37.31 C7-N6-Mo2-N3=137.56 C7-N6-Mo2-N11=237.36 C7-N6-Mo2-N99= 60.72 C7-N6-Mo2-N103=315.50 C9-N6-Mo2-N1=157.90 C9-N6-Mo2-N3=258.14 C9-N6-Mo2-N11=357.95 C9-N6-Mo2-N99=181.31 C9-N6-Mo2-N103= 76.09 Mo2-N6-C5-C4=321.75 Mo2-N6-C5-H22= 79.83 Mo2-N6-C5-H23=198.89 C7-N6-C5-C4=206.69 C7-N6-C5-H22=324.77 C7-N6-C5-H23= 83.83 C9-N6-C5-C4= 83.05 C9-N6-C5-H22=201.13 C9-N6-C5-H23=320.19 C8-C7-N6-Mo2=318.05 C8-C7-N6-C5= 72.12 C8-C7-N6-C9=196.48 H14-C7-N6-Mo2= 76.78 H14-C7-N6-C5=190.85 H14-C7-N6-C9=315.22 H15-C7-N6-Mo2=195.87 H15-C7-N6-C5=309.94 H15-C7-N6-C9= 74.30 C7-C8-N1-Mo2= 12.45 C7-C8-N1-C24=214.45 H12-C8-N1-Mo2=252.35 H12-C8-N1-C24= 94.35 H13-C8-N1-Mo2=133.04 H13-C8-N1-C24=335.04 N1-C8-C7-N6= 23.29 N1-C8-C7-H14=265.55 N1-C8-C7-H15=145.68 H12-C8-C7-N6=145.06 H12-C8-C7-H14= 27.32 H12-C8-C7-H15=267.45 H13-C8-C7-N6=262.80 H13-C8-C7-H14=145.06 H13-C8-C7-H15= 25.19 C10-C9-N6-Mo2=335.95 C10-C9-N6-C5=218.66 C10-C9-N6-C7= 94.41 H18-C9-N6-Mo2= 92.64 H18-C9-N6-C5=335.34 H18-C9-N6-C7=211.09 H19-C9-N6-Mo2=213.19 H19-C9-N6-C5= 95.90 H19-C9-N6-C7=331.64 N11-C10-C9-N6= 47.51 N11-C10-C9-H18=290.20 N11-C10-C9-H19=169.84 H16-C10-C9-N6=169.90 H16-C10-C9-H18= 52.59 H16-C10-C9-H19=292.23 H17-C10-C9-N6=288.87 H17-C10-C9-H18=171.56 H17-C10-C9-H19= 51.20 CMA Distance (Angstroems) --------------------------- R(CMA): 3.7166 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 278 : : # atomic orbitals 277 : : # shells 161 : : # electrons 293 : : 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 -162.6451555 -0.162645E+03 0.136E-04 0.04 0.0 T 2 -162.6451555 0.368422E-08 0.243E-04 0.04 40.3 T 3 -162.6451555 0.583657E-08 0.224E-04 0.04 43.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7705317 -20.9672 ... ... ... ... 141 2.0000 -0.3944346 -10.7331 142 2.0000 -0.3932997 -10.7022 143 2.0000 -0.3908890 -10.6366 144 2.0000 -0.3851293 -10.4799 145 2.0000 -0.3792141 -10.3189 146 2.0000 -0.3517368 -9.5712 147 0.6867 -0.3204352 -8.7195 (HOMO) 148 0.3116 -0.3189363 -8.6787 (LUMO) 149 0.0013 -0.3133948 -8.5279 150 0.0004 -0.3122570 -8.4969 151 -0.2904111 -7.9025 152 -0.2757563 -7.5037 ... ... ... 277 2.0707883 56.3490 ------------------------------------------------------------- HL-Gap 0.0014989 Eh 0.0408 eV Fermi-level -0.3279325 Eh -8.9235 eV SCC (total) 0 d, 0 h, 0 min, 0.146 sec SCC setup ... 0 min, 0.003 sec ( 2.126%) Dispersion ... 0 min, 0.003 sec ( 2.333%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.016 sec ( 10.615%) iterations ... 0 min, 0.047 sec ( 31.788%) molecular gradient ... 0 min, 0.076 sec ( 51.718%) printout ... 0 min, 0.002 sec ( 1.155%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -160.469184348900 Eh :: :: total w/o Gsasa/hb -160.430000867785 Eh :: :: gradient norm 0.000802395440 Eh/a0 :: :: HOMO-LUMO gap 0.040786411515 eV :: ::.................................................:: :: SCC energy -162.645155484600 Eh :: :: -> isotropic ES 0.230845728800 Eh :: :: -> anisotropic ES -0.000419943931 Eh :: :: -> anisotropic XC 0.108432335994 Eh :: :: -> dispersion -0.176334593613 Eh :: :: -> Gsolv -0.110089373593 Eh :: :: -> Gelec -0.070905892477 Eh :: :: -> Gsasa -0.043707360987 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.162774140546 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000043 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00080 estimated CPU time 50.31 min estimated wall time 6.29 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.75 17.97 28.32 30.18 33.28 36.02 eigval : 45.41 47.90 53.97 55.52 63.72 64.57 eigval : 75.69 78.45 80.79 87.14 93.03 105.68 eigval : 112.03 113.94 119.77 121.33 125.45 130.22 eigval : 146.59 153.41 161.45 163.56 168.89 172.58 eigval : 179.77 181.50 184.58 189.83 200.15 212.01 eigval : 217.60 224.36 234.62 236.64 246.72 247.54 eigval : 252.11 258.93 263.24 270.13 283.28 285.80 eigval : 292.13 300.28 328.57 331.46 339.89 353.02 eigval : 358.77 363.24 376.04 384.58 393.49 394.25 eigval : 397.79 400.71 405.66 434.05 435.72 440.12 eigval : 444.18 445.76 450.33 461.36 465.40 468.92 eigval : 470.96 487.50 490.12 495.74 502.72 513.21 eigval : 518.14 521.98 532.54 538.69 544.47 547.11 eigval : 549.34 553.90 563.18 567.09 577.00 580.21 eigval : 582.80 592.32 609.43 611.81 615.25 621.40 eigval : 647.73 718.19 722.17 728.54 733.79 737.63 eigval : 741.12 747.36 769.19 774.80 777.54 786.49 eigval : 795.23 800.96 810.62 810.67 811.76 812.11 eigval : 820.53 820.83 828.45 859.07 864.68 871.45 eigval : 871.98 875.86 878.76 882.41 887.24 888.99 eigval : 889.96 892.98 894.92 896.39 900.55 903.29 eigval : 904.31 909.77 925.14 940.77 950.48 967.51 eigval : 969.68 981.13 988.13 1005.23 1020.74 1030.90 eigval : 1037.16 1043.76 1050.59 1053.37 1056.90 1060.59 eigval : 1063.84 1068.17 1075.13 1079.85 1087.05 1088.76 eigval : 1090.00 1092.66 1093.81 1099.67 1100.66 1105.06 eigval : 1108.27 1112.34 1120.50 1121.59 1127.69 1130.77 eigval : 1132.33 1140.96 1148.36 1160.04 1165.43 1179.79 eigval : 1182.54 1185.25 1200.23 1203.81 1205.68 1209.60 eigval : 1210.91 1213.32 1215.85 1217.14 1218.60 1220.18 eigval : 1222.58 1228.01 1230.09 1235.36 1237.53 1239.47 eigval : 1240.91 1247.60 1253.71 1257.25 1272.65 1295.51 eigval : 1296.86 1297.00 1298.52 1300.56 1307.02 1310.69 eigval : 1315.55 1317.21 1322.26 1324.83 1326.17 1326.97 eigval : 1330.55 1333.07 1334.86 1336.45 1339.21 1342.13 eigval : 1343.58 1344.59 1346.60 1349.29 1354.41 1363.41 eigval : 1369.07 1371.60 1383.28 1417.95 1424.24 1432.35 eigval : 1434.63 1441.60 1443.08 1446.14 1447.03 1449.37 eigval : 1453.24 1455.57 1458.61 1460.39 1461.35 1463.28 eigval : 1464.84 1468.97 1473.17 1474.92 1475.61 1482.31 eigval : 1483.32 1488.24 1490.74 1492.63 1509.14 1517.10 eigval : 1528.86 1530.83 1542.47 1551.58 1560.51 2160.93 eigval : 2781.96 2797.05 2814.56 2841.55 2848.48 2877.98 eigval : 2878.77 2883.63 2884.69 2885.90 2888.09 2907.00 eigval : 2908.17 2909.22 2912.73 2918.18 2918.60 2930.20 eigval : 2937.45 2938.38 2961.83 2973.62 2976.18 2977.33 eigval : 2986.56 2993.18 2996.45 2997.97 3002.79 3005.97 eigval : 3054.83 3063.21 3064.32 3068.23 3070.31 3070.92 eigval : 3093.45 3093.72 3097.55 3100.10 3103.06 3104.73 eigval : 3106.83 3110.80 3113.77 3201.74 3224.36 3381.40 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7705312 -20.9672 ... ... ... ... 135 2.0000 -0.4325509 -11.7703 136 2.0000 -0.4314205 -11.7395 137 2.0000 -0.4289324 -11.6718 138 2.0000 -0.4263976 -11.6029 139 2.0000 -0.4262600 -11.5991 140 2.0000 -0.4168165 -11.3422 141 2.0000 -0.3944344 -10.7331 142 2.0000 -0.3932985 -10.7022 143 2.0000 -0.3908906 -10.6367 144 2.0000 -0.3851292 -10.4799 145 2.0000 -0.3792141 -10.3189 146 2.0000 -0.3517368 -9.5712 147 0.6870 -0.3204364 -8.7195 (HOMO) 148 0.3112 -0.3189348 -8.6787 (LUMO) 149 0.0013 -0.3133952 -8.5279 150 0.0004 -0.3122567 -8.4969 151 -0.2904111 -7.9025 152 -0.2757563 -7.5037 153 -0.2732795 -7.4363 154 -0.2680274 -7.2934 155 -0.2489182 -6.7734 156 -0.2479584 -6.7473 157 -0.2452296 -6.6730 158 -0.2443617 -6.6494 ... ... ... 277 2.0707881 56.3490 ------------------------------------------------------------- HL-Gap 0.0015017 Eh 0.0409 eV Fermi-level -0.3279326 Eh -8.9235 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.248 26.447 7.638 2 42 Mo 5.724 0.485 364.996 39.294 3 7 N 2.673 -0.305 27.850 7.838 4 6 C 3.870 0.008 20.393 6.421 5 6 C 3.817 -0.022 20.961 6.516 6 7 N 3.498 -0.094 23.062 7.133 7 6 C 3.810 -0.027 21.055 6.531 8 6 C 3.812 -0.005 20.651 6.468 9 6 C 3.785 -0.028 21.082 6.540 10 6 C 3.875 -0.005 20.627 6.458 11 7 N 2.679 -0.266 26.880 7.700 12 1 H 0.923 0.059 2.211 2.325 13 1 H 0.923 0.062 2.178 2.308 14 1 H 0.924 0.082 1.956 2.187 15 1 H 0.924 0.088 1.901 2.156 16 1 H 0.924 0.069 2.091 2.261 17 1 H 0.923 0.058 2.221 2.331 18 1 H 0.924 0.087 1.905 2.158 19 1 H 0.924 0.087 1.911 2.162 20 1 H 0.923 0.046 2.372 2.409 21 1 H 0.923 0.045 2.384 2.415 22 1 H 0.924 0.078 2.000 2.212 23 1 H 0.924 0.080 1.974 2.197 24 6 C 3.896 0.009 20.378 6.417 25 6 C 3.800 -0.081 22.041 6.684 26 6 C 3.695 0.074 19.513 6.320 27 8 O 1.702 -0.334 19.593 5.976 28 6 C 2.870 0.118 25.408 8.263 29 6 C 2.909 -0.085 30.120 8.999 30 6 C 2.900 0.051 26.864 8.498 31 7 N 1.839 -0.285 28.250 7.877 32 6 C 2.968 0.077 26.274 8.408 33 6 C 2.926 -0.042 29.053 8.839 34 6 C 2.910 -0.056 29.386 8.889 35 6 C 2.896 0.057 26.729 8.477 36 7 N 1.836 -0.315 29.014 7.982 37 6 C 2.961 0.082 26.179 8.392 38 6 C 3.794 0.010 20.417 6.434 39 6 C 3.801 -0.088 22.180 6.705 40 6 C 3.687 0.066 19.656 6.346 41 8 O 1.703 -0.303 19.040 5.891 42 6 C 2.863 0.127 25.205 8.229 43 6 C 2.909 -0.097 30.432 9.046 44 6 C 2.905 0.052 26.844 8.495 45 7 N 1.838 -0.286 28.258 7.878 46 6 C 2.972 0.084 26.118 8.383 47 6 C 2.926 -0.034 28.856 8.809 48 6 C 2.910 -0.057 29.415 8.893 49 6 C 2.906 0.071 26.421 8.428 50 7 N 1.836 -0.326 29.299 8.022 51 6 C 2.973 0.092 25.959 8.357 52 6 C 3.799 -0.001 20.604 6.463 53 6 C 3.799 -0.078 21.997 6.678 54 6 C 3.701 0.083 19.342 6.289 55 8 O 1.701 -0.354 19.964 6.033 56 6 C 2.879 0.110 25.575 8.290 57 6 C 2.908 -0.087 30.188 9.009 58 6 C 2.898 0.054 26.785 8.486 59 7 N 1.840 -0.303 28.709 7.941 60 6 C 2.966 0.081 26.197 8.395 61 6 C 2.927 -0.052 29.282 8.874 62 6 C 2.909 -0.063 29.564 8.916 63 6 C 2.893 0.053 26.817 8.490 64 7 N 1.836 -0.354 30.054 8.124 65 6 C 2.958 0.100 25.778 8.328 66 1 H 0.922 0.048 2.352 2.398 67 1 H 0.924 0.071 2.080 2.255 68 1 H 0.925 0.074 2.041 2.234 69 1 H 0.924 0.070 2.084 2.258 70 1 H 0.923 0.034 2.528 2.486 71 1 H 0.924 0.057 2.233 2.337 72 1 H 0.926 0.053 2.286 2.364 73 1 H 0.925 0.053 2.283 2.363 74 1 H 0.926 0.058 2.228 2.334 75 1 H 0.926 0.046 2.368 2.406 76 1 H 0.926 0.051 2.312 2.378 77 1 H 0.923 0.056 2.245 2.343 78 1 H 0.923 0.053 2.284 2.363 79 1 H 0.924 0.059 2.208 2.324 80 1 H 0.924 0.091 1.871 2.139 81 1 H 0.924 0.074 2.040 2.234 82 1 H 0.924 0.059 2.212 2.326 83 1 H 0.926 0.057 2.231 2.336 84 1 H 0.925 0.059 2.212 2.326 85 1 H 0.926 0.065 2.144 2.290 86 1 H 0.926 0.046 2.366 2.405 87 1 H 0.925 0.006 2.961 2.691 88 1 H 0.923 0.016 2.788 2.611 89 1 H 0.924 0.080 1.980 2.200 90 1 H 0.924 0.061 2.185 2.312 91 1 H 0.925 0.061 2.192 2.315 92 1 H 0.924 0.042 2.425 2.435 93 1 H 0.924 0.018 2.764 2.600 94 1 H 0.926 0.042 2.416 2.431 95 1 H 0.926 0.050 2.318 2.381 96 1 H 0.926 0.050 2.315 2.379 97 1 H 0.926 0.038 2.481 2.463 98 1 H 0.925 0.022 2.701 2.570 99 7 N 3.362 -0.493 33.060 8.540 100 1 H 0.860 0.290 0.745 1.352 101 1 H 0.859 0.279 0.780 1.384 102 1 H 0.860 0.299 0.716 1.325 103 7 N 1.837 0.009 21.792 6.918 104 7 N 1.030 -0.207 24.860 7.148 Mol. C6AA /au·bohr⁶ : 132136.815875 Mol. C8AA /au·bohr⁸ : 3476967.509422 Mol. α(0) /au : 570.868660 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 3.342 -- 2 Mo 1.054 24 C 1.015 8 C 1.013 2 42 Mo 6.670 -- 1 N 1.054 11 N 1.023 3 N 1.007 103 N 1.004 99 N 0.593 104 N 0.458 6 N 0.440 3 7 N 3.289 -- 52 C 1.030 2 Mo 1.007 4 C 1.007 4 6 C 3.987 -- 3 N 1.007 5 C 0.988 20 H 0.960 21 H 0.946 5 6 C 3.966 -- 4 C 0.988 6 N 0.965 23 H 0.963 22 H 0.951 6 7 N 3.496 -- 7 C 0.975 9 C 0.969 5 C 0.965 2 Mo 0.440 7 6 C 3.966 -- 8 C 0.975 6 N 0.975 15 H 0.962 14 H 0.955 8 6 C 3.985 -- 1 N 1.013 7 C 0.975 13 H 0.955 12 H 0.951 9 6 C 3.962 -- 10 C 0.973 6 N 0.969 19 H 0.961 18 H 0.956 10 6 C 3.985 -- 11 N 1.015 9 C 0.973 16 H 0.959 17 H 0.938 11 7 N 3.319 -- 2 Mo 1.023 10 C 1.015 38 C 1.005 12 1 H 0.996 -- 8 C 0.951 13 1 H 0.995 -- 8 C 0.955 14 1 H 0.993 -- 7 C 0.955 15 1 H 0.991 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.959 17 1 H 0.996 -- 10 C 0.938 18 1 H 0.992 -- 9 C 0.956 19 1 H 0.991 -- 9 C 0.961 20 1 H 0.997 -- 4 C 0.960 21 1 H 0.997 -- 4 C 0.946 22 1 H 0.993 -- 5 C 0.951 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.987 -- 1 N 1.015 25 C 0.980 66 H 0.941 67 H 0.920 25 6 C 3.985 -- 26 C 1.005 24 C 0.980 69 H 0.971 68 H 0.967 26 6 C 3.930 -- 25 C 1.005 70 H 0.972 71 H 0.949 27 O 0.937 27 8 O 2.119 -- 28 C 1.020 26 C 0.937 28 6 C 3.852 -- 29 C 1.428 37 C 1.239 27 O 1.020 29 6 C 3.952 -- 28 C 1.428 30 C 1.363 72 H 0.967 30 6 C 3.937 -- 31 N 1.482 29 C 1.363 73 H 0.962 31 7 N 2.974 -- 30 C 1.482 32 C 1.285 32 6 C 3.980 -- 31 N 1.285 33 C 1.281 37 C 1.221 33 6 C 3.883 -- 34 C 1.485 32 C 1.281 74 H 0.967 34 6 C 3.958 -- 33 C 1.485 35 C 1.368 75 H 0.969 35 6 C 3.920 -- 36 N 1.448 34 C 1.368 76 H 0.954 36 7 N 2.998 -- 35 C 1.448 37 C 1.277 37 6 C 3.978 -- 36 N 1.277 28 C 1.239 32 C 1.221 38 6 C 3.986 -- 11 N 1.005 39 C 0.991 77 H 0.959 78 H 0.932 39 6 C 3.985 -- 40 C 0.992 38 C 0.991 79 H 0.975 80 H 0.925 40 6 C 3.924 -- 39 C 0.992 82 H 0.967 81 H 0.947 41 O 0.946 41 8 O 2.229 -- 42 C 1.052 40 C 0.946 42 6 C 3.876 -- 43 C 1.431 51 C 1.215 41 O 1.052 43 6 C 3.967 -- 42 C 1.431 44 C 1.353 83 H 0.962 44 6 C 3.942 -- 45 N 1.491 43 C 1.353 84 H 0.961 45 7 N 3.004 -- 44 C 1.491 46 C 1.284 46 6 C 3.982 -- 45 N 1.284 47 C 1.269 51 C 1.238 47 6 C 3.916 -- 48 C 1.497 46 C 1.269 85 H 0.965 48 6 C 3.971 -- 47 C 1.497 49 C 1.351 86 H 0.968 49 6 C 3.954 -- 50 N 1.481 48 C 1.351 87 H 0.959 50 7 N 2.984 -- 49 C 1.481 51 C 1.279 51 6 C 3.976 -- 50 N 1.279 46 C 1.238 42 C 1.215 52 6 C 3.984 -- 3 N 1.030 53 C 0.975 88 H 0.957 89 H 0.931 53 6 C 3.984 -- 54 C 1.004 52 C 0.975 91 H 0.975 90 H 0.963 54 6 C 3.930 -- 53 C 1.004 93 H 0.974 92 H 0.969 55 O 0.935 55 8 O 2.072 -- 56 C 0.992 54 C 0.935 56 6 C 3.838 -- 57 C 1.419 65 C 1.260 55 O 0.992 57 6 C 3.948 -- 56 C 1.419 58 C 1.376 94 H 0.968 58 6 C 3.929 -- 59 N 1.459 57 C 1.376 95 H 0.962 59 7 N 2.961 -- 58 C 1.459 60 C 1.284 60 6 C 3.979 -- 61 C 1.290 59 N 1.284 65 C 1.217 61 6 C 3.863 -- 62 C 1.445 60 C 1.290 96 H 0.968 62 6 C 3.947 -- 61 C 1.445 63 C 1.400 97 H 0.969 63 6 C 3.917 -- 64 N 1.415 62 C 1.400 98 H 0.960 64 7 N 2.951 -- 63 C 1.415 65 C 1.266 65 6 C 3.975 -- 64 N 1.266 56 C 1.260 60 C 1.217 66 1 H 0.992 -- 24 C 0.941 67 1 H 0.994 -- 24 C 0.920 68 1 H 0.993 -- 25 C 0.967 69 1 H 0.994 -- 25 C 0.971 70 1 H 0.998 -- 26 C 0.972 71 1 H 0.996 -- 26 C 0.949 72 1 H 0.997 -- 29 C 0.967 73 1 H 0.996 -- 30 C 0.962 74 1 H 0.996 -- 33 C 0.967 75 1 H 0.997 -- 34 C 0.969 76 1 H 0.997 -- 35 C 0.954 77 1 H 0.996 -- 38 C 0.959 78 1 H 0.993 -- 38 C 0.932 79 1 H 0.996 -- 39 C 0.975 80 1 H 0.991 -- 39 C 0.925 81 1 H 0.993 -- 40 C 0.947 82 1 H 0.996 -- 40 C 0.967 83 1 H 0.996 -- 43 C 0.962 84 1 H 0.996 -- 44 C 0.961 85 1 H 0.995 -- 47 C 0.965 86 1 H 0.997 -- 48 C 0.968 87 1 H 0.999 -- 49 C 0.959 88 1 H 0.998 -- 52 C 0.957 89 1 H 0.993 -- 52 C 0.931 90 1 H 0.996 -- 53 C 0.963 91 1 H 0.995 -- 53 C 0.975 92 1 H 0.997 -- 54 C 0.969 93 1 H 0.999 -- 54 C 0.974 94 1 H 0.998 -- 57 C 0.968 95 1 H 0.997 -- 58 C 0.962 96 1 H 0.997 -- 61 C 0.968 97 1 H 0.998 -- 62 C 0.969 98 1 H 0.999 -- 63 C 0.960 99 7 N 3.332 -- 100 H 0.856 101 H 0.848 102 H 0.839 2 Mo 0.593 100 1 H 0.915 -- 99 N 0.856 101 1 H 0.921 -- 99 N 0.848 102 1 H 0.910 -- 99 N 0.839 103 7 N 3.530 -- 104 N 2.391 2 Mo 1.004 104 7 N 2.959 -- 103 N 2.391 2 Mo 0.458 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.682 -0.818 7.509 full: 4.858 -0.990 7.490 22.831 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -168.549 53.322 9.294 -34.127 49.040 159.254 q+dip: -162.329 53.179 11.038 -46.522 52.790 151.290 full: -160.160 53.146 9.041 -50.623 50.687 151.118 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 842.8450011 center of mass at/Å : -5.3339645 2.7246040 2.9722609 moments of inertia/u·Å² : 0.7011515E+04 0.1002948E+05 0.1229166E+05 rotational constants/cm⁻¹ : 0.2404278E-02 0.1680807E-02 0.1371470E-02 * 109 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9465418 2 42 Mo 3 7 N 1.9358002 3 7 N 4 6 C 1.4543556 4 6 C 5 6 C 1.5304501 5 6 C 6 7 N 1.4699078 6 7 N 7 6 C 1.4660188 1 7 N 8 6 C 1.4414740 7 6 C 8 6 C 1.5410995 6 7 N 9 6 C 1.4695908 9 6 C 10 6 C 1.5351048 2 42 Mo 11 7 N 1.9840471 (max) 10 6 C 11 7 N 1.4428843 8 6 C 12 1 H 1.0995311 8 6 C 13 1 H 1.1005507 7 6 C 14 1 H 1.0921048 7 6 C 15 1 H 1.0973178 10 6 C 16 1 H 1.0953122 10 6 C 17 1 H 1.0988603 9 6 C 18 1 H 1.0926004 9 6 C 19 1 H 1.0946289 4 6 C 20 1 H 1.0992521 4 6 C 21 1 H 1.1007343 5 6 C 22 1 H 1.0923459 5 6 C 23 1 H 1.0965686 1 7 N 24 6 C 1.4366944 24 6 C 25 6 C 1.5395309 25 6 C 26 6 C 1.5227125 26 6 C 27 8 O 1.4312533 27 8 O 28 6 C 1.3761072 28 6 C 29 6 C 1.3844079 29 6 C 30 6 C 1.3935490 30 6 C 31 7 N 1.3137278 31 7 N 32 6 C 1.3470482 32 6 C 33 6 C 1.4087878 33 6 C 34 6 C 1.3783074 34 6 C 35 6 C 1.3921286 35 6 C 36 7 N 1.3207743 28 6 C 37 6 C 1.4167909 32 6 C 37 6 C 1.4247409 36 7 N 37 6 C 1.3509119 11 7 N 38 6 C 1.4440817 38 6 C 39 6 C 1.5288449 39 6 C 40 6 C 1.5333345 40 6 C 41 8 O 1.4216223 41 8 O 42 6 C 1.3648022 42 6 C 43 6 C 1.3804340 43 6 C 44 6 C 1.3960557 44 6 C 45 7 N 1.3110727 45 7 N 46 6 C 1.3458273 46 6 C 47 6 C 1.4107808 47 6 C 48 6 C 1.3755603 48 6 C 49 6 C 1.3956262 49 6 C 50 7 N 1.3152205 42 6 C 51 6 C 1.4220061 46 6 C 51 6 C 1.4193941 50 7 N 51 6 C 1.3509757 3 7 N 52 6 C 1.4378053 53 6 C 54 6 C 1.5231376 54 6 C 55 8 O 1.4325642 55 8 O 56 6 C 1.3854343 56 6 C 57 6 C 1.3854892 57 6 C 58 6 C 1.3890684 58 6 C 59 7 N 1.3171251 59 7 N 60 6 C 1.3468983 60 6 C 61 6 C 1.4061542 61 6 C 62 6 C 1.3837850 62 6 C 63 6 C 1.3860034 63 6 C 64 7 N 1.3282124 56 6 C 65 6 C 1.4113459 60 6 C 65 6 C 1.4233958 64 7 N 65 6 C 1.3550708 24 6 C 66 1 H 1.1066528 24 6 C 67 1 H 1.0972511 25 6 C 68 1 H 1.0897151 25 6 C 69 1 H 1.0908378 26 6 C 70 1 H 1.0979606 26 6 C 71 1 H 1.0977426 29 6 C 72 1 H 1.0783026 30 6 C 73 1 H 1.0816574 33 6 C 74 1 H 1.0783926 34 6 C 75 1 H 1.0787207 35 6 C 76 1 H 1.0809257 38 6 C 77 1 H 1.0994357 38 6 C 78 1 H 1.1042061 39 6 C 79 1 H 1.0908813 39 6 C 80 1 H 1.0948216 40 6 C 81 1 H 1.0970258 40 6 C 82 1 H 1.0943207 43 6 C 83 1 H 1.0772197 44 6 C 84 1 H 1.0817593 47 6 C 85 1 H 1.0777394 48 6 C 86 1 H 1.0781213 49 6 C 87 1 H 1.0815881 52 6 C 88 1 H 1.1039710 52 6 C 89 1 H 1.0915019 53 6 C 90 1 H 1.0903755 53 6 C 91 1 H 1.0896812 54 6 C 92 1 H 1.0978903 54 6 C 93 1 H 1.0974998 57 6 C 94 1 H 1.0787233 58 6 C 95 1 H 1.0809363 61 6 C 96 1 H 1.0781003 62 6 C 97 1 H 1.0783890 63 6 C 98 1 H 1.0825463 99 7 N 100 1 H 1.0196826 (min) 99 7 N 101 1 H 1.0256906 99 7 N 102 1 H 1.0268132 2 42 Mo 103 7 N 1.8632626 103 7 N 104 7 N 1.1274533 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907711 1.1066528 1.0772197 6 C 6 C 29 1.4357940 1.5410995 1.3755603 1 H 7 N 3 1.0240621 1.0268132 1.0196826 6 C 7 N 21 1.3840799 1.4699078 1.3110727 7 N 7 N 1 1.1274533 1.1274533 1.1274533 6 C 8 O 6 1.4019639 1.4325642 1.3648022 7 N 42 Mo 4 1.9324130 1.9840471 1.8632626 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.75 17.97 28.32 30.18 33.28 36.02 eigval : 45.41 47.90 53.97 55.52 63.72 64.57 eigval : 75.69 78.45 80.79 87.14 93.03 105.68 eigval : 112.03 113.94 119.77 121.33 125.45 130.22 eigval : 146.59 153.41 161.45 163.56 168.89 172.58 eigval : 179.77 181.50 184.58 189.83 200.15 212.01 eigval : 217.60 224.36 234.62 236.64 246.72 247.54 eigval : 252.11 258.93 263.24 270.13 283.28 285.80 eigval : 292.13 300.28 328.57 331.46 339.89 353.02 eigval : 358.77 363.24 376.04 384.58 393.49 394.25 eigval : 397.79 400.71 405.66 434.05 435.72 440.12 eigval : 444.18 445.76 450.33 461.36 465.40 468.92 eigval : 470.96 487.50 490.12 495.74 502.72 513.21 eigval : 518.14 521.98 532.54 538.69 544.47 547.11 eigval : 549.34 553.90 563.18 567.09 577.00 580.21 eigval : 582.80 592.32 609.43 611.81 615.25 621.40 eigval : 647.73 718.19 722.17 728.54 733.79 737.63 eigval : 741.12 747.36 769.19 774.80 777.54 786.49 eigval : 795.23 800.96 810.62 810.67 811.76 812.11 eigval : 820.53 820.83 828.45 859.07 864.68 871.45 eigval : 871.98 875.86 878.76 882.41 887.24 888.99 eigval : 889.96 892.98 894.92 896.39 900.55 903.29 eigval : 904.31 909.77 925.14 940.77 950.48 967.51 eigval : 969.68 981.13 988.13 1005.23 1020.74 1030.90 eigval : 1037.16 1043.76 1050.59 1053.37 1056.90 1060.59 eigval : 1063.84 1068.17 1075.13 1079.85 1087.05 1088.76 eigval : 1090.00 1092.66 1093.81 1099.67 1100.66 1105.06 eigval : 1108.27 1112.34 1120.50 1121.59 1127.69 1130.77 eigval : 1132.33 1140.96 1148.36 1160.04 1165.43 1179.79 eigval : 1182.54 1185.25 1200.23 1203.81 1205.68 1209.60 eigval : 1210.91 1213.32 1215.85 1217.14 1218.60 1220.18 eigval : 1222.58 1228.01 1230.09 1235.36 1237.53 1239.47 eigval : 1240.91 1247.60 1253.71 1257.25 1272.65 1295.51 eigval : 1296.86 1297.00 1298.52 1300.56 1307.02 1310.69 eigval : 1315.55 1317.21 1322.26 1324.83 1326.17 1326.97 eigval : 1330.55 1333.07 1334.86 1336.45 1339.21 1342.13 eigval : 1343.58 1344.59 1346.60 1349.29 1354.41 1363.41 eigval : 1369.07 1371.60 1383.28 1417.95 1424.24 1432.35 eigval : 1434.63 1441.60 1443.08 1446.14 1447.03 1449.37 eigval : 1453.24 1455.57 1458.61 1460.39 1461.35 1463.28 eigval : 1464.84 1468.97 1473.17 1474.92 1475.61 1482.31 eigval : 1483.32 1488.24 1490.74 1492.63 1509.14 1517.10 eigval : 1528.86 1530.83 1542.47 1551.58 1560.51 2160.93 eigval : 2781.96 2797.05 2814.56 2841.55 2848.48 2877.98 eigval : 2878.77 2883.63 2884.69 2885.90 2888.09 2907.00 eigval : 2908.17 2909.22 2912.73 2918.18 2918.60 2930.20 eigval : 2937.45 2938.38 2961.83 2973.62 2976.18 2977.33 eigval : 2986.56 2993.18 2996.45 2997.97 3002.79 3005.97 eigval : 3054.83 3063.21 3064.32 3068.23 3070.31 3070.92 eigval : 3093.45 3093.72 3097.55 3100.10 3103.06 3104.73 eigval : 3106.83 3110.80 3113.77 3201.74 3224.36 3381.40 reduced masses (amu) 1: 22.80 2: 14.82 3: 22.05 4: 18.57 5: 16.45 6: 14.71 7: 12.35 8: 12.06 9: 12.93 10: 11.89 11: 13.46 12: 13.00 13: 12.10 14: 12.47 15: 16.57 16: 12.18 17: 13.14 18: 12.67 19: 18.13 20: 23.74 21: 14.04 22: 12.22 23: 16.30 24: 12.01 25: 15.61 26: 11.79 27: 13.26 28: 13.22 29: 14.34 30: 13.74 31: 11.75 32: 11.48 33: 13.20 34: 11.40 35: 11.28 36: 11.22 37: 11.56 38: 15.97 39: 11.54 40: 10.38 41: 14.56 42: 11.20 43: 12.37 44: 10.07 45: 13.41 46: 11.84 47: 14.43 48: 13.93 49: 18.50 50: 15.39 51: 11.69 52: 16.44 53: 14.08 54: 12.52 55: 12.13 56: 23.03 57: 14.47 58: 11.08 59: 4.80 60: 16.76 61: 16.06 62: 14.86 63: 11.37 64: 10.83 65: 10.05 66: 11.11 67: 10.96 68: 10.57 69: 10.11 70: 11.11 71: 9.72 72: 10.37 73: 9.75 74: 10.12 75: 10.17 76: 11.03 77: 13.18 78: 11.66 79: 14.49 80: 12.47 81: 13.16 82: 11.65 83: 26.75 84: 13.49 85: 14.59 86: 14.13 87: 10.78 88: 10.68 89: 10.52 90: 11.67 91: 11.02 92: 19.41 93: 11.54 94: 13.24 95: 11.72 96: 11.32 97: 11.41 98: 10.80 99: 11.02 100: 10.77 101: 10.97 102: 10.59 103: 11.07 104: 8.44 105: 11.13 106: 11.45 107: 8.79 108: 11.76 109: 11.00 110: 9.81 111: 4.76 112: 4.29 113: 4.15 114: 5.79 115: 5.35 116: 6.36 117: 8.38 118: 10.22 119: 10.75 120: 6.76 121: 4.32 122: 5.66 123: 3.60 124: 5.19 125: 7.69 126: 7.04 127: 8.27 128: 10.32 129: 7.57 130: 8.34 131: 3.63 132: 4.09 133: 7.35 134: 3.94 135: 3.83 136: 3.80 137: 7.37 138: 3.98 139: 8.78 140: 3.76 141: 8.39 142: 8.68 143: 8.44 144: 8.16 145: 8.44 146: 7.68 147: 11.05 148: 8.04 149: 7.87 150: 7.40 151: 7.73 152: 10.44 153: 8.60 154: 10.68 155: 8.40 156: 8.37 157: 8.09 158: 9.19 159: 9.78 160: 9.01 161: 7.90 162: 5.65 163: 5.89 164: 8.04 165: 8.15 166: 8.05 167: 8.15 168: 7.05 169: 7.06 170: 8.95 171: 6.43 172: 6.77 173: 8.00 174: 3.55 175: 3.48 176: 3.95 177: 8.01 178: 8.16 179: 8.05 180: 4.55 181: 4.47 182: 4.26 183: 5.53 184: 4.75 185: 5.74 186: 5.28 187: 4.14 188: 4.60 189: 4.89 190: 4.37 191: 4.71 192: 4.77 193: 4.90 194: 4.80 195: 4.75 196: 8.79 197: 4.99 198: 7.21 199: 7.16 200: 8.93 201: 3.23 202: 3.03 203: 2.50 204: 4.09 205: 8.55 206: 6.67 207: 4.68 208: 4.03 209: 12.26 210: 10.45 211: 5.85 212: 4.15 213: 4.93 214: 9.13 215: 7.85 216: 4.43 217: 9.20 218: 3.92 219: 6.68 220: 4.64 221: 6.32 222: 4.19 223: 3.92 224: 8.57 225: 4.58 226: 4.22 227: 6.29 228: 8.22 229: 9.87 230: 6.50 231: 11.21 232: 10.10 233: 10.42 234: 7.87 235: 4.71 236: 2.14 237: 2.29 238: 2.10 239: 1.91 240: 2.37 241: 8.30 242: 2.38 243: 2.08 244: 1.90 245: 2.98 246: 3.15 247: 2.25 248: 10.34 249: 2.05 250: 10.42 251: 2.29 252: 2.25 253: 6.73 254: 10.31 255: 8.90 256: 2.13 257: 11.27 258: 11.39 259: 10.06 260: 11.13 261: 11.73 262: 11.76 263: 11.81 264: 14.00 265: 1.71 266: 1.78 267: 1.70 268: 1.87 269: 1.98 270: 1.56 271: 1.66 272: 1.94 273: 1.64 274: 1.54 275: 1.97 276: 1.45 277: 1.46 278: 1.75 279: 1.71 280: 1.76 281: 1.83 282: 1.66 283: 1.61 284: 1.74 285: 1.78 286: 1.73 287: 1.74 288: 1.72 289: 1.70 290: 1.72 291: 1.83 292: 1.99 293: 1.52 294: 1.67 295: 1.78 296: 1.79 297: 1.80 298: 1.79 299: 1.79 300: 1.76 301: 1.80 302: 1.80 303: 1.85 304: 1.81 305: 1.85 306: 1.89 307: 1.87 308: 1.84 309: 1.88 310: 2.06 311: 1.73 312: 1.60 IR intensities (km·mol⁻¹) 1: 18.06 2: 6.41 3: 6.06 4: 13.97 5: 4.99 6: 10.41 7: 2.77 8: 8.66 9: 2.09 10: 25.10 11: 0.79 12: 6.76 13: 10.12 14: 12.66 15: 59.13 16: 29.30 17: 5.22 18: 28.55 19: 16.35 20: 4.64 21: 0.99 22: 43.72 23: 83.87 24: 0.88 25: 18.07 26: 6.80 27: 22.49 28: 16.30 29: 6.32 30: 3.44 31: 13.15 32: 16.59 33: 15.62 34: 44.77 35: 14.46 36: 22.29 37: 4.94 38: 8.32 39: 26.50 40: 23.45 41: 31.84 42: 52.45 43: 2.18 44: 8.57 45: 62.89 46: 8.59 47: 8.21 48: 53.93 49: 69.29 50: 5.76 51: 14.63 52: 2.78 53: 1.72 54: 54.18 55: 1.08 56: 43.86 57: 8.09 58: 4.93 59: 84.58 60: 27.68 61: 36.41 62: 8.37 63: 9.28 64: 16.95 65: 41.50 66: 21.93 67: 0.81 68: 22.88 69: 8.29 70: 14.84 71: 7.85 72: 55.77 73: 12.70 74: 10.79 75: 10.87 76: 3.11 77: 7.32 78: 31.28 79: 21.45 80: 4.60 81: 23.87 82: 9.21 83: 10.56 84: 16.38 85: 1.72 86: 11.95 87: 32.24 88: 70.92 89: 3.08 90: 30.41 91: 5.17 92: 28.72 93: 3.27 94: 4.53 95: 2.58 96: 8.20 97: 8.76 98: 23.13 99: 12.87 100: 23.71 101: 8.93 102: 58.85 103: 13.85 104:410.74 105: 62.46 106: 56.64 107:143.65 108: 12.17 109: 48.24 110: 61.79 111: 24.86 112: 32.98 113: 17.82 114: 29.67 115: 1.27 116: 11.15 117: 36.27 118: 10.01 119: 25.45 120: 17.04 121: 9.01 122:119.06 123: 14.85 124: 11.07 125: 22.19 126: 11.48 127: 17.98 128: 55.01 129: 10.19 130: 39.91 131: 87.35 132: 15.82 133: 26.94 134: 7.37 135: 21.91 136: 3.12 137: 9.07 138: 1.77 139:100.22 140: 34.97 141:117.71 142: 17.39 143: 83.89 144: 13.39 145: 37.27 146: 57.46 147: 85.17 148:178.83 149: 83.49 150: 49.44 151:102.01 152:126.65 153: 26.08 154:404.85 155: 69.22 156: 50.72 157: 13.68 158: 48.02 159: 91.19 160:300.44 161: 10.54 162: 38.42 163: 60.90 164: 56.23 165:263.91 166:196.68 167:131.89 168:226.28 169:168.70 170: 31.40 171: 44.36 172:169.79 173:150.68 174: 14.15 175: 87.74 176:118.26 177: 23.55 178: 28.92 179: 84.57 180: 37.51 181: 43.61 182: 27.88 183: 1.96 184: 28.61 185:723.29 186:185.22 187: 87.67 188: 49.74 189: 38.75 190: 58.41 191:355.89 192: 87.82 193:113.49 194: 19.68 195: 65.79 196:406.11 197: 19.25 198:200.71 199:100.14 200:328.93 201: 80.68 202: 13.46 203: 8.40 204:163.09 205:436.53 206:207.38 207: 10.62 208: 2.96 209: 49.05 210:234.37 211:****** 212:301.60 213:108.83 214: 50.52 215: 3.71 216: 5.23 217:166.31 218:199.97 219:389.52 220: 51.22 221: 63.84 222:122.66 223: 34.73 224:253.89 225: 52.65 226: 96.87 227: 9.18 228:149.77 229:161.44 230:231.33 231:187.33 232:395.05 233:194.63 234:118.00 235: 17.51 236: 26.50 237:403.60 238: 5.06 239: 13.10 240: 13.69 241: 67.65 242: 38.82 243: 4.31 244: 1.05 245: 39.46 246: 81.39 247: 35.81 248: 80.97 249: 12.30 250: 80.36 251: 83.42 252: 72.46 253:439.58 254:239.13 255:195.07 256: 11.86 257:129.72 258:859.33 259:483.92 260:166.05 261: 36.43 262: 97.14 263: 11.38 264:665.61 265:175.58 266: 71.46 267:275.66 268: 70.51 269: 18.04 270: 93.36 271:110.23 272:492.19 273:175.87 274:156.35 275: 97.40 276: 11.32 277:615.46 278: 15.38 279:101.18 280: 87.48 281: 23.37 282: 61.04 283: 85.28 284: 48.46 285: 3.07 286: 7.45 287: 15.29 288: 24.96 289: 21.75 290: 77.15 291: 41.10 292: 84.39 293: 50.08 294:457.11 295:143.31 296: 58.84 297: 12.85 298:203.64 299: 41.61 300: 93.80 301: 82.33 302: 64.68 303: 79.91 304: 47.38 305: 57.64 306:278.85 307:172.19 308: 42.66 309: 86.54 310: 87.29 311:344.70 312:313.48 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 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 306 : : # 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 14.75 -2.15823 ( 0.75%) -1.41814 ( 99.25%) -1.42370 2 17.97 -2.04143 ( 1.64%) -1.35971 ( 98.36%) -1.37089 3 28.32 -1.77215 ( 9.33%) -1.22495 ( 90.67%) -1.27600 4 30.18 -1.73443 ( 11.72%) -1.20605 ( 88.28%) -1.26800 5 33.28 -1.67672 ( 16.40%) -1.17714 ( 83.60%) -1.25909 6 36.02 -1.62985 ( 21.23%) -1.15366 ( 78.77%) -1.25473 7 45.41 -1.49306 ( 40.50%) -1.08504 ( 59.50%) -1.25027 8 47.90 -1.46165 ( 45.71%) -1.06927 ( 54.29%) -1.24864 9 53.97 -1.39124 ( 57.59%) -1.03389 ( 42.41%) -1.23968 10 55.52 -1.37456 ( 60.33%) -1.02550 ( 39.67%) -1.23608 11 63.72 -1.29355 ( 72.51%) -0.98472 ( 27.49%) -1.20865 12 64.57 -1.28576 ( 73.55%) -0.98079 ( 26.45%) -1.20510 13 75.69 -1.19248 ( 84.00%) -0.93371 ( 16.00%) -1.15109 14 78.45 -1.17155 ( 85.83%) -0.92312 ( 14.17%) -1.13636 15 80.79 -1.15434 ( 87.20%) -0.91441 ( 12.80%) -1.12364 16 87.14 -1.11012 ( 90.22%) -0.89200 ( 9.78%) -1.08878 17 93.03 -1.07193 ( 92.30%) -0.87260 ( 7.70%) -1.05658 18 105.68 -0.99783 ( 95.23%) -0.83484 ( 4.77%) -0.99005 19 112.03 -0.96406 ( 96.18%) -0.81756 ( 3.82%) -0.95847 20 113.94 -0.95429 ( 96.42%) -0.81256 ( 3.58%) -0.94922 21 119.77 -0.92549 ( 97.05%) -0.79777 ( 2.95%) -0.92173 22 121.33 -0.91803 ( 97.20%) -0.79393 ( 2.80%) -0.91455 23 125.45 -0.89881 ( 97.54%) -0.78404 ( 2.46%) -0.89599 24 130.22 -0.87738 ( 97.87%) -0.77298 ( 2.13%) -0.87516 25 146.59 -0.80977 ( 98.66%) -0.73790 ( 1.34%) -0.80881 26 153.41 -0.78398 ( 98.88%) -0.72443 ( 1.12%) -0.78331 27 161.45 -0.75514 ( 99.09%) -0.70930 ( 0.91%) -0.75472 28 163.56 -0.74782 ( 99.13%) -0.70545 ( 0.87%) -0.74745 29 168.89 -0.72980 ( 99.24%) -0.69595 ( 0.76%) -0.72954 30 172.58 -0.71770 ( 99.30%) -0.68955 ( 0.70%) -0.71750 31 179.77 -0.69492 ( 99.41%) -0.67746 ( 0.59%) -0.69482 32 181.50 -0.68959 ( 99.43%) -0.67462 ( 0.57%) -0.68950 33 184.58 -0.68026 ( 99.46%) -0.66964 ( 0.54%) -0.68020 34 189.83 -0.66472 ( 99.52%) -0.66133 ( 0.48%) -0.66470 35 200.15 -0.63557 ( 99.61%) -0.64565 ( 0.39%) -0.63561 36 212.01 -0.60414 ( 99.69%) -0.62859 ( 0.31%) -0.60422 37 217.60 -0.59002 ( 99.72%) -0.62088 ( 0.28%) -0.59011 38 224.36 -0.57353 ( 99.75%) -0.61182 ( 0.25%) -0.57362 39 234.62 -0.54958 ( 99.79%) -0.59857 ( 0.21%) -0.54968 40 236.64 -0.54503 ( 99.80%) -0.59604 ( 0.20%) -0.54513 41 246.72 -0.52292 ( 99.83%) -0.58367 ( 0.17%) -0.52302 42 247.54 -0.52117 ( 99.83%) -0.58269 ( 0.17%) -0.52127 43 252.11 -0.51155 ( 99.85%) -0.57727 ( 0.15%) -0.51165 44 258.93 -0.49761 ( 99.86%) -0.56937 ( 0.14%) -0.49771 45 263.24 -0.48902 ( 99.87%) -0.56448 ( 0.13%) -0.48912 46 270.13 -0.47566 ( 99.88%) -0.55682 ( 0.12%) -0.47575 47 283.28 -0.45134 ( 99.90%) -0.54274 ( 0.10%) -0.45143 48 285.80 -0.44683 ( 99.91%) -0.54011 ( 0.09%) -0.44692 49 292.13 -0.43576 ( 99.91%) -0.53362 ( 0.09%) -0.43585 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.159E+23 30767.872 191.695 190.542 ROT 0.710E+08 888.752 2.981 38.908 INT 0.113E+31 31656.625 194.676 229.449 TR 0.237E+29 1481.254 4.968 46.051 TOT 33137.8788 199.6443 275.5001 1152.6926 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.528086E-01 0.877593E+00 0.130899E+00 0.746694E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -159.722490402425 Eh :: ::.................................................:: :: total energy -160.469184356087 Eh :: :: zero point energy 0.824784392856 Eh :: :: G(RRHO) w/o ZPVE -0.078090439194 Eh :: :: G(RRHO) contrib. 0.746693953662 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -160.469184356087 Eh | | TOTAL ENTHALPY -159.591591392007 Eh | | TOTAL FREE ENERGY -159.722490402425 Eh | | GRADIENT NORM 0.000795533619 Eh/α | | HOMO-LUMO GAP 0.040862531825 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:33.004 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 3.775 sec * cpu-time: 0 d, 0 h, 8 min, 25.024 sec * ratio c/w: 7.919 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.159 sec * cpu-time: 0 d, 0 h, 0 min, 1.251 sec * ratio c/w: 7.875 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 16.177 sec * cpu-time: 0 d, 0 h, 2 min, 8.838 sec * ratio c/w: 7.964 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 47.175 sec * cpu-time: 0 d, 0 h, 6 min, 13.006 sec * ratio c/w: 7.907 speedup