----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.308 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111211112 22 # atoms in fragment 1/2: 70 4 fragment masses (1/2) : 868.24 17.03 CMA distance (Bohr) : 6.959 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 233 : : # atomic orbitals 229 : : # shells 123 : : # electrons 233 : : 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 -128.8955689 -0.128896E+03 0.743E+00 0.73 0.0 T 2 -127.9806574 0.914911E+00 0.857E+00 0.07 1.0 T 3 -130.2380778 -0.225742E+01 0.334E+00 0.44 1.0 T 4 -129.9571013 0.280976E+00 0.311E+00 0.51 1.0 T 5 -130.1613636 -0.204262E+00 0.537E+00 0.09 1.0 T 6 -130.1552625 0.610106E-02 0.187E+00 0.02 1.0 T 7 -130.3036769 -0.148414E+00 0.104E+00 0.42 1.0 T 8 -130.3085594 -0.488250E-02 0.594E-01 0.38 1.0 T 9 -130.3069686 0.159082E-02 0.410E-01 0.30 1.0 T 10 -130.3066841 0.284499E-03 0.461E-01 0.26 1.0 T 11 -130.3100086 -0.332451E-02 0.479E-01 0.28 1.0 T 12 -130.3111042 -0.109564E-02 0.254E-01 0.32 1.0 T 13 -130.3113114 -0.207194E-03 0.103E-01 0.36 1.0 T 14 -130.3111415 0.169951E-03 0.192E-01 0.39 1.0 T 15 -130.3113322 -0.190702E-03 0.117E-01 0.38 1.0 T 16 -130.3113939 -0.617536E-04 0.366E-02 0.36 1.0 T 17 -130.3114078 -0.138952E-04 0.210E-02 0.36 1.0 T 18 -130.3114182 -0.103209E-04 0.920E-03 0.36 1.3 T 19 -130.3114190 -0.822740E-06 0.366E-03 0.36 3.2 T 20 -130.3114191 -0.125495E-06 0.216E-03 0.36 5.4 T 21 -130.3114191 -0.259034E-07 0.188E-03 0.36 6.2 T 22 -130.3114191 -0.126222E-07 0.102E-03 0.36 11.4 T 23 -130.3114191 -0.633906E-08 0.111E-03 0.36 10.5 T 24 -130.3114192 -0.809393E-08 0.412E-04 0.36 28.2 T 25 -130.3114192 -0.330914E-09 0.129E-04 0.36 90.3 T *** convergence criteria satisfied after 25 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8655459 -23.5527 ... ... ... ... 111 2.0000 -0.4402937 -11.9810 112 2.0000 -0.4348145 -11.8319 113 2.0000 -0.4319013 -11.7526 114 2.0000 -0.4303371 -11.7101 115 2.0000 -0.4299738 -11.7002 116 2.0000 -0.4216957 -11.4749 117 0.9990 -0.3975088 -10.8168 (HOMO) 118 0.0010 -0.3844111 -10.4604 (LUMO) 119 -0.3470114 -9.4427 120 -0.3336900 -9.0802 121 -0.3193365 -8.6896 122 -0.3108356 -8.4583 ... ... ... 229 1.5890863 43.2412 ------------------------------------------------------------- HL-Gap 0.0130977 Eh 0.3564 eV Fermi-level -0.4002810 Eh -10.8922 eV SCC (total) 0 d, 0 h, 0 min, 0.334 sec SCC setup ... 0 min, 0.003 sec ( 0.975%) Dispersion ... 0 min, 0.002 sec ( 0.677%) classical contributions ... 0 min, 0.000 sec ( 0.072%) integral evaluation ... 0 min, 0.010 sec ( 3.117%) iterations ... 0 min, 0.285 sec ( 85.432%) molecular gradient ... 0 min, 0.031 sec ( 9.275%) printout ... 0 min, 0.001 sec ( 0.428%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.761178458737 Eh :: :: total w/o Gsasa/hb -128.717621874016 Eh :: :: gradient norm 0.086535492793 Eh/a0 :: :: HOMO-LUMO gap 0.356405643691 eV :: ::.................................................:: :: SCC energy -130.311419156223 Eh :: :: -> isotropic ES 0.267889300892 Eh :: :: -> anisotropic ES -0.023244418017 Eh :: :: -> anisotropic XC 0.061804107186 Eh :: :: -> dispersion -0.112888119780 Eh :: :: -> Gsolv -0.111483806858 Eh :: :: -> Gelec -0.067927222137 Eh :: :: -> Gsasa -0.048080464593 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.545905187383 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000887 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 222 : : ANC micro-cycles 20 : : degrees of freedom 216 : :.................................................: : 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 9.9627749035470330E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010051 0.010283 0.010321 0.010433 0.010589 0.010658 0.010790 0.010991 0.011111 0.011400 0.011467 Highest eigenvalues 2.005338 2.062816 2.076390 2.208278 2.222876 2.238101 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -130.3114192 -0.130311E+03 0.790E-05 0.36 0.0 T 2 -130.3114192 0.443379E-10 0.158E-04 0.36 73.6 T 3 -130.3114192 -0.667342E-10 0.275E-05 0.36 422.0 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.039 sec * total energy : -128.7611785 Eh change -0.2721663E-09 Eh gradient norm : 0.0865355 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3880141 α lambda -0.1788476E-01 maximum displ.: 0.0888504 α in ANC's #43, #40, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -130.3968620 -0.130397E+03 0.224E-01 0.43 0.0 T 2 -130.3966343 0.227715E-03 0.248E-01 0.46 1.0 T 3 -130.3971530 -0.518686E-03 0.125E-01 0.44 1.0 T 4 -130.3970899 0.630898E-04 0.968E-02 0.43 1.0 T 5 -130.3971818 -0.918410E-04 0.318E-02 0.44 1.0 T 6 -130.3971969 -0.150974E-04 0.171E-02 0.44 1.0 T 7 -130.3971974 -0.568361E-06 0.956E-03 0.44 1.2 T 8 -130.3971983 -0.829837E-06 0.739E-03 0.44 1.6 T 9 -130.3971985 -0.279540E-06 0.508E-03 0.44 2.3 T 10 -130.3971987 -0.167015E-06 0.442E-03 0.44 2.6 T 11 -130.3971989 -0.166649E-06 0.268E-03 0.44 4.3 T 12 -130.3971989 -0.378376E-07 0.106E-03 0.44 11.0 T 13 -130.3971989 -0.125435E-07 0.583E-04 0.44 19.9 T 14 -130.3971989 -0.278487E-08 0.371E-04 0.44 31.4 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.027 sec * total energy : -128.7736176 Eh change -0.1243918E-01 Eh gradient norm : 0.0386329 Eh/α predicted -0.1028888E-01 ( -17.29%) displ. norm : 0.4783413 α lambda -0.7827637E-02 maximum displ.: 0.2101428 α in ANC's #11, #15, #7, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -130.4491284 -0.130449E+03 0.253E-01 0.49 0.0 T 2 -130.4488624 0.266059E-03 0.382E-01 0.51 1.0 T 3 -130.4494474 -0.584967E-03 0.889E-02 0.50 1.0 T 4 -130.4494083 0.390565E-04 0.873E-02 0.49 1.0 T 5 -130.4494563 -0.480307E-04 0.297E-02 0.50 1.0 T 6 -130.4494637 -0.738483E-05 0.158E-02 0.50 1.0 T 7 -130.4494647 -0.951548E-06 0.862E-03 0.50 1.3 T 8 -130.4494651 -0.447447E-06 0.556E-03 0.50 2.1 T 9 -130.4494653 -0.193510E-06 0.458E-03 0.50 2.5 T 10 -130.4494655 -0.205307E-06 0.313E-03 0.50 3.7 T 11 -130.4494656 -0.787142E-07 0.182E-03 0.50 6.4 T 12 -130.4494656 -0.285339E-07 0.962E-04 0.50 12.1 T 13 -130.4494656 -0.200166E-07 0.585E-04 0.50 19.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.028 sec * total energy : -128.7787153 Eh change -0.5097632E-02 Eh gradient norm : 0.0184058 Eh/α predicted -0.4809345E-02 ( -5.66%) displ. norm : 0.5181306 α lambda -0.4039691E-02 maximum displ.: 0.2448176 α in ANC's #11, #15, #20, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -130.4585271 -0.130459E+03 0.283E-01 0.55 0.0 T 2 -130.4582772 0.249859E-03 0.439E-01 0.58 1.0 T 3 -130.4587663 -0.489087E-03 0.913E-02 0.57 1.0 T 4 -130.4587597 0.656233E-05 0.870E-02 0.56 1.0 T 5 -130.4587759 -0.161966E-04 0.309E-02 0.57 1.0 T 6 -130.4587816 -0.570007E-05 0.123E-02 0.57 1.0 T 7 -130.4587822 -0.626188E-06 0.636E-03 0.57 1.8 T 8 -130.4587824 -0.187092E-06 0.441E-03 0.57 2.6 T 9 -130.4587826 -0.149254E-06 0.320E-03 0.57 3.6 T 10 -130.4587826 -0.699742E-07 0.204E-03 0.57 5.7 T 11 -130.4587827 -0.322878E-07 0.162E-03 0.57 7.2 T 12 -130.4587827 -0.154321E-07 0.955E-04 0.57 12.2 T 13 -130.4587827 -0.427633E-08 0.464E-04 0.57 25.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.028 sec * total energy : -128.7816576 Eh change -0.2942288E-02 Eh gradient norm : 0.0187771 Eh/α predicted -0.2562390E-02 ( -12.91%) displ. norm : 0.6497290 α lambda -0.3787472E-02 maximum displ.: 0.3606959 α in ANC's #11, #15, #7, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -130.4542640 -0.130454E+03 0.282E-01 0.62 0.0 T 2 -130.4539803 0.283665E-03 0.444E-01 0.64 1.0 T 3 -130.4545245 -0.544205E-03 0.882E-02 0.63 1.0 T 4 -130.4545156 0.885302E-05 0.906E-02 0.63 1.0 T 5 -130.4545327 -0.170248E-04 0.289E-02 0.63 1.0 T 6 -130.4545376 -0.497148E-05 0.961E-03 0.63 1.2 T 7 -130.4545381 -0.508485E-06 0.678E-03 0.63 1.7 T 8 -130.4545383 -0.170719E-06 0.377E-03 0.63 3.1 T 9 -130.4545384 -0.133814E-06 0.308E-03 0.63 3.8 T 10 -130.4545385 -0.676583E-07 0.232E-03 0.63 5.0 T 11 -130.4545386 -0.332814E-07 0.147E-03 0.63 7.9 T 12 -130.4545386 -0.115304E-07 0.879E-04 0.63 13.2 T 13 -130.4545386 -0.861948E-08 0.447E-04 0.63 26.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.027 sec * total energy : -128.7845506 Eh change -0.2892995E-02 Eh gradient norm : 0.0171632 Eh/α predicted -0.2693171E-02 ( -6.91%) displ. norm : 0.6443852 α lambda -0.3027144E-02 maximum displ.: 0.3533722 α in ANC's #11, #15, #7, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -130.4465743 -0.130447E+03 0.245E-01 0.68 0.0 T 2 -130.4463951 0.179126E-03 0.355E-01 0.69 1.0 T 3 -130.4468073 -0.412132E-03 0.835E-02 0.68 1.0 T 4 -130.4468021 0.513778E-05 0.831E-02 0.68 1.0 T 5 -130.4468151 -0.129944E-04 0.285E-02 0.68 1.0 T 6 -130.4468201 -0.496181E-05 0.839E-03 0.68 1.4 T 7 -130.4468205 -0.434270E-06 0.571E-03 0.68 2.0 T 8 -130.4468206 -0.119817E-06 0.313E-03 0.68 3.7 T 9 -130.4468207 -0.561332E-07 0.258E-03 0.68 4.5 T 10 -130.4468208 -0.767465E-07 0.201E-03 0.68 5.8 T 11 -130.4468208 -0.349322E-07 0.115E-03 0.68 10.1 T 12 -130.4468208 -0.194385E-08 0.701E-04 0.68 16.6 T 13 -130.4468208 -0.512773E-08 0.463E-04 0.68 25.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -128.7868675 Eh change -0.2316966E-02 Eh gradient norm : 0.0143072 Eh/α predicted -0.2142059E-02 ( -7.55%) displ. norm : 0.6101221 α lambda -0.2310200E-02 maximum displ.: 0.3309776 α in ANC's #11, #7, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -130.4456154 -0.130446E+03 0.170E-01 0.73 0.0 T 2 -130.4455707 0.447405E-04 0.225E-01 0.73 1.0 T 3 -130.4457334 -0.162748E-03 0.714E-02 0.73 1.0 T 4 -130.4457323 0.107219E-05 0.616E-02 0.73 1.0 T 5 -130.4457389 -0.659399E-05 0.236E-02 0.73 1.0 T 6 -130.4457423 -0.341198E-05 0.696E-03 0.73 1.7 T 7 -130.4457426 -0.258508E-06 0.496E-03 0.73 2.3 T 8 -130.4457427 -0.912660E-07 0.339E-03 0.73 3.4 T 9 -130.4457428 -0.681971E-07 0.286E-03 0.73 4.1 T 10 -130.4457428 -0.437628E-07 0.178E-03 0.73 6.5 T 11 -130.4457428 -0.239035E-07 0.102E-03 0.73 11.4 T 12 -130.4457428 -0.562918E-08 0.738E-04 0.73 15.8 T 13 -130.4457428 -0.408582E-08 0.354E-04 0.73 32.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -128.7886418 Eh change -0.1774279E-02 Eh gradient norm : 0.0142818 Eh/α predicted -0.1585085E-02 ( -10.66%) displ. norm : 0.5843084 α lambda -0.1807586E-02 maximum displ.: 0.3105445 α in ANC's #11, #7, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -130.4512591 -0.130451E+03 0.150E-01 0.78 0.0 T 2 -130.4512513 0.772664E-05 0.164E-01 0.78 1.0 T 3 -130.4513341 -0.827886E-04 0.679E-02 0.78 1.0 T 4 -130.4513306 0.353384E-05 0.640E-02 0.78 1.0 T 5 -130.4513407 -0.101306E-04 0.178E-02 0.78 1.0 T 6 -130.4513430 -0.225625E-05 0.692E-03 0.78 1.7 T 7 -130.4513432 -0.232247E-06 0.384E-03 0.78 3.0 T 8 -130.4513433 -0.512662E-07 0.275E-03 0.78 4.2 T 9 -130.4513433 -0.480021E-07 0.237E-03 0.78 4.9 T 10 -130.4513433 -0.266230E-07 0.149E-03 0.78 7.8 T 11 -130.4513434 -0.168473E-07 0.865E-04 0.78 13.4 T 12 -130.4513434 -0.564688E-08 0.517E-04 0.78 22.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.028 sec * total energy : -128.7900235 Eh change -0.1381654E-02 Eh gradient norm : 0.0109931 Eh/α predicted -0.1212362E-02 ( -12.25%) displ. norm : 0.5935238 α lambda -0.1374531E-02 maximum displ.: 0.3261295 α in ANC's #11, #7, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -130.4568036 -0.130457E+03 0.160E-01 0.82 0.0 T 2 -130.4567461 0.575074E-04 0.215E-01 0.83 1.0 T 3 -130.4568848 -0.138703E-03 0.720E-02 0.83 1.0 T 4 -130.4568837 0.112274E-05 0.587E-02 0.83 1.0 T 5 -130.4568908 -0.708984E-05 0.186E-02 0.83 1.0 T 6 -130.4568926 -0.184132E-05 0.781E-03 0.83 1.5 T 7 -130.4568929 -0.240629E-06 0.366E-03 0.83 3.2 T 8 -130.4568929 -0.506577E-07 0.283E-03 0.83 4.1 T 9 -130.4568930 -0.417776E-07 0.228E-03 0.83 5.1 T 10 -130.4568930 -0.239634E-07 0.146E-03 0.83 8.0 T 11 -130.4568930 -0.138085E-07 0.720E-04 0.83 16.2 T 12 -130.4568930 -0.720172E-08 0.461E-04 0.83 25.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -128.7909562 Eh change -0.9327372E-03 Eh gradient norm : 0.0145252 Eh/α predicted -0.9293691E-03 ( -0.36%) displ. norm : 0.5082415 α lambda -0.1188065E-02 maximum displ.: 0.2444170 α in ANC's #7, #11, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -130.4651591 -0.130465E+03 0.151E-01 0.85 0.0 T 2 -130.4651372 0.218991E-04 0.184E-01 0.84 1.0 T 3 -130.4652164 -0.792216E-04 0.605E-02 0.84 1.0 T 4 -130.4652093 0.710765E-05 0.586E-02 0.84 1.0 T 5 -130.4652196 -0.103239E-04 0.122E-02 0.84 1.0 T 6 -130.4652209 -0.129322E-05 0.694E-03 0.84 1.7 T 7 -130.4652210 -0.114134E-06 0.259E-03 0.84 4.5 T 8 -130.4652210 -0.703653E-08 0.225E-03 0.84 5.2 T 9 -130.4652211 -0.347580E-07 0.140E-03 0.84 8.3 T 10 -130.4652211 -0.859444E-08 0.939E-04 0.84 12.4 T 11 -130.4652211 -0.842459E-08 0.635E-04 0.84 18.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.028 sec * total energy : -128.7915574 Eh change -0.6011886E-03 Eh gradient norm : 0.0116106 Eh/α predicted -0.7474767E-03 ( 24.33%) displ. norm : 0.3885544 α lambda -0.6148222E-03 maximum displ.: 0.2091092 α in ANC's #11, #7, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -130.4626815 -0.130463E+03 0.118E-01 0.86 0.0 T 2 -130.4626443 0.371370E-04 0.160E-01 0.87 1.0 T 3 -130.4627266 -0.822222E-04 0.466E-02 0.87 1.0 T 4 -130.4627262 0.348968E-06 0.450E-02 0.87 1.0 T 5 -130.4627294 -0.319714E-05 0.130E-02 0.87 1.0 T 6 -130.4627306 -0.120180E-05 0.513E-03 0.87 2.3 T 7 -130.4627307 -0.125989E-06 0.219E-03 0.87 5.3 T 8 -130.4627308 -0.138079E-07 0.178E-03 0.87 6.5 T 9 -130.4627308 -0.197757E-07 0.131E-03 0.87 8.9 T 10 -130.4627308 -0.769182E-08 0.791E-04 0.87 14.7 T 11 -130.4627308 -0.124868E-08 0.629E-04 0.87 18.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -128.7919610 Eh change -0.4035767E-03 Eh gradient norm : 0.0065346 Eh/α predicted -0.3538279E-03 ( -12.33%) displ. norm : 0.2826670 α lambda -0.3909756E-03 maximum displ.: 0.1378652 α in ANC's #7, #11, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -130.4637571 -0.130464E+03 0.825E-02 0.86 0.0 T 2 -130.4637574 -0.313298E-06 0.859E-02 0.86 1.0 T 3 -130.4637778 -0.203382E-04 0.396E-02 0.86 1.0 T 4 -130.4637775 0.301165E-06 0.330E-02 0.86 1.0 T 5 -130.4637801 -0.260943E-05 0.115E-02 0.86 1.0 T 6 -130.4637807 -0.655949E-06 0.351E-03 0.86 3.3 T 7 -130.4637808 -0.606428E-07 0.229E-03 0.86 5.1 T 8 -130.4637808 -0.123514E-07 0.137E-03 0.86 8.5 T 9 -130.4637808 -0.106581E-07 0.992E-04 0.86 11.7 T 10 -130.4637808 -0.379924E-08 0.657E-04 0.86 17.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.7922342 Eh change -0.2732756E-03 Eh gradient norm : 0.0086384 Eh/α predicted -0.2111117E-03 ( -22.75%) displ. norm : 0.3802070 α lambda -0.4367481E-03 maximum displ.: 0.1889427 α in ANC's #7, #11, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -130.4619083 -0.130462E+03 0.114E-01 0.85 0.0 T 2 -130.4618983 0.100005E-04 0.128E-01 0.84 1.0 T 3 -130.4619493 -0.509974E-04 0.463E-02 0.85 1.0 T 4 -130.4619468 0.257646E-05 0.303E-02 0.85 1.0 T 5 -130.4619523 -0.552723E-05 0.123E-02 0.85 1.0 T 6 -130.4619530 -0.710549E-06 0.432E-03 0.85 2.7 T 7 -130.4619531 -0.563944E-07 0.310E-03 0.85 3.7 T 8 -130.4619531 -0.442122E-07 0.186E-03 0.85 6.3 T 9 -130.4619531 -0.211836E-07 0.158E-03 0.85 7.4 T 10 -130.4619531 -0.152720E-07 0.103E-03 0.85 11.3 T 11 -130.4619532 -0.718731E-08 0.508E-04 0.85 22.9 T 12 -130.4619532 -0.305201E-08 0.369E-04 0.85 31.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -128.7925129 Eh change -0.2786599E-03 Eh gradient norm : 0.0066957 Eh/α predicted -0.2499460E-03 ( -10.30%) displ. norm : 0.2908742 α lambda -0.2735233E-03 maximum displ.: 0.1276050 α in ANC's #7, #9, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -130.4614926 -0.130461E+03 0.764E-02 0.84 0.0 T 2 -130.4614986 -0.602865E-05 0.542E-02 0.84 1.0 T 3 -130.4615016 -0.291891E-05 0.439E-02 0.84 1.0 T 4 -130.4615044 -0.279412E-05 0.212E-02 0.84 1.0 T 5 -130.4615067 -0.235858E-05 0.797E-03 0.84 1.5 T 6 -130.4615070 -0.283624E-06 0.267E-03 0.84 4.4 T 7 -130.4615070 -0.116995E-07 0.292E-03 0.84 4.0 T 8 -130.4615070 -0.290115E-07 0.117E-03 0.84 9.9 T 9 -130.4615070 -0.650942E-08 0.100E-03 0.84 11.6 T 10 -130.4615070 -0.457524E-08 0.682E-04 0.84 17.0 T 11 -130.4615071 -0.379677E-08 0.342E-04 0.84 34.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -128.7926947 Eh change -0.1818283E-03 Eh gradient norm : 0.0057772 Eh/α predicted -0.1483344E-03 ( -18.42%) displ. norm : 0.2772900 α lambda -0.2117635E-03 maximum displ.: 0.1305725 α in ANC's #7, #4, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -130.4616930 -0.130462E+03 0.672E-02 0.83 0.0 T 2 -130.4616931 -0.110471E-06 0.550E-02 0.83 1.0 T 3 -130.4616975 -0.436032E-05 0.393E-02 0.83 1.0 T 4 -130.4616990 -0.155139E-05 0.244E-02 0.83 1.0 T 5 -130.4617012 -0.216128E-05 0.573E-03 0.83 2.0 T 6 -130.4617014 -0.271997E-06 0.285E-03 0.83 4.1 T 7 -130.4617015 -0.263241E-07 0.209E-03 0.83 5.6 T 8 -130.4617015 -0.215609E-07 0.136E-03 0.83 8.5 T 9 -130.4617015 -0.924905E-08 0.103E-03 0.83 11.3 T 10 -130.4617015 -0.486725E-08 0.665E-04 0.83 17.5 T 11 -130.4617015 -0.243773E-08 0.368E-04 0.83 31.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -128.7928481 Eh change -0.1534077E-03 Eh gradient norm : 0.0041205 Eh/α predicted -0.1140242E-03 ( -25.67%) displ. norm : 0.2493242 α lambda -0.1778393E-03 maximum displ.: 0.1084346 α in ANC's #4, #7, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -130.4637455 -0.130464E+03 0.549E-02 0.83 0.0 T 2 -130.4637485 -0.300342E-05 0.335E-02 0.83 1.0 T 3 -130.4637391 0.936288E-05 0.394E-02 0.83 1.0 T 4 -130.4637497 -0.105617E-04 0.853E-03 0.83 1.4 T 5 -130.4637505 -0.774524E-06 0.392E-03 0.83 3.0 T 6 -130.4637507 -0.181781E-06 0.249E-03 0.83 4.7 T 7 -130.4637507 -0.174013E-07 0.163E-03 0.83 7.1 T 8 -130.4637507 -0.172016E-07 0.118E-03 0.83 9.8 T 9 -130.4637507 -0.103493E-07 0.813E-04 0.83 14.3 T 10 -130.4637507 -0.302308E-08 0.805E-04 0.83 14.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -128.7929676 Eh change -0.1195114E-03 Eh gradient norm : 0.0038477 Eh/α predicted -0.9444829E-04 ( -20.97%) displ. norm : 0.2332289 α lambda -0.1101150E-03 maximum displ.: 0.1167376 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -130.4629823 -0.130463E+03 0.464E-02 0.83 0.0 T 2 -130.4629805 0.173996E-05 0.450E-02 0.83 1.0 T 3 -130.4629853 -0.477935E-05 0.270E-02 0.83 1.0 T 4 -130.4629859 -0.615331E-06 0.151E-02 0.83 1.0 T 5 -130.4629869 -0.966556E-06 0.435E-03 0.83 2.7 T 6 -130.4629870 -0.104927E-06 0.248E-03 0.83 4.7 T 7 -130.4629870 -0.106575E-07 0.172E-03 0.83 6.8 T 8 -130.4629870 -0.123706E-07 0.117E-03 0.83 10.0 T 9 -130.4629870 -0.708093E-08 0.805E-04 0.83 14.4 T 10 -130.4629870 -0.277007E-08 0.616E-04 0.83 18.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -128.7930433 Eh change -0.7565937E-04 Eh gradient norm : 0.0038422 Eh/α predicted -0.5805666E-04 ( -23.27%) displ. norm : 0.2080854 α lambda -0.9486971E-04 maximum displ.: 0.0976173 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -130.4643116 -0.130464E+03 0.396E-02 0.83 0.0 T 2 -130.4643117 -0.654231E-07 0.283E-02 0.83 1.0 T 3 -130.4643102 0.142466E-05 0.317E-02 0.83 1.0 T 4 -130.4643133 -0.307534E-05 0.108E-02 0.83 1.1 T 5 -130.4643143 -0.992017E-06 0.424E-03 0.83 2.7 T 6 -130.4643144 -0.630284E-07 0.173E-03 0.83 6.7 T 7 -130.4643144 -0.181553E-07 0.139E-03 0.83 8.3 T 8 -130.4643144 -0.781827E-08 0.870E-04 0.83 13.4 T 9 -130.4643144 -0.279385E-08 0.691E-04 0.83 16.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -128.7931117 Eh change -0.6836627E-04 Eh gradient norm : 0.0029974 Eh/α predicted -0.4948932E-04 ( -27.61%) displ. norm : 0.2434037 α lambda -0.9611710E-04 maximum displ.: 0.1203701 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -130.4638794 -0.130464E+03 0.421E-02 0.83 0.0 T 2 -130.4638793 0.152817E-06 0.312E-02 0.83 1.0 T 3 -130.4638793 -0.671401E-07 0.292E-02 0.83 1.0 T 4 -130.4638815 -0.213125E-05 0.121E-02 0.83 1.0 T 5 -130.4638825 -0.102157E-05 0.268E-03 0.83 4.3 T 6 -130.4638825 -0.634984E-07 0.190E-03 0.83 6.1 T 7 -130.4638826 -0.158542E-07 0.160E-03 0.83 7.3 T 8 -130.4638826 -0.855934E-08 0.780E-04 0.83 14.9 T 9 -130.4638826 -0.335299E-08 0.630E-04 0.83 18.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -128.7931826 Eh change -0.7097567E-04 Eh gradient norm : 0.0025868 Eh/α predicted -0.5090937E-04 ( -28.27%) displ. norm : 0.2514151 α lambda -0.9201272E-04 maximum displ.: 0.1206793 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -130.4640214 -0.130464E+03 0.453E-02 0.82 0.0 T 2 -130.4640220 -0.609377E-06 0.327E-02 0.82 1.0 T 3 -130.4640218 0.198361E-06 0.300E-02 0.82 1.0 T 4 -130.4640237 -0.187743E-05 0.900E-03 0.82 1.3 T 5 -130.4640244 -0.706429E-06 0.378E-03 0.82 3.1 T 6 -130.4640244 -0.498132E-07 0.163E-03 0.82 7.1 T 7 -130.4640244 -0.125354E-07 0.130E-03 0.82 9.0 T 8 -130.4640244 -0.530989E-08 0.660E-04 0.82 17.6 T 9 -130.4640244 -0.211662E-08 0.491E-04 0.82 23.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -128.7932555 Eh change -0.7289085E-04 Eh gradient norm : 0.0035840 Eh/α predicted -0.4891685E-04 ( -32.89%) displ. norm : 0.3518760 α lambda -0.1226728E-03 maximum displ.: 0.1654288 α in ANC's #4, #7, #2, ... * RMSD in coord.: 0.7151546 α energy gain -0.3207707E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9738077948032539E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010316 0.010383 0.010533 0.010695 0.010853 0.011057 0.011215 0.011449 0.011630 0.011700 Highest eigenvalues 2.099023 2.177025 2.200325 2.304852 2.314455 2.431919 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -130.4634930 -0.130463E+03 0.656E-02 0.82 0.0 T 2 -130.4634934 -0.358127E-06 0.501E-02 0.82 1.0 T 3 -130.4634938 -0.431700E-06 0.461E-02 0.82 1.0 T 4 -130.4634959 -0.203213E-05 0.206E-02 0.82 1.0 T 5 -130.4634978 -0.194996E-05 0.382E-03 0.82 3.0 T 6 -130.4634979 -0.105970E-06 0.266E-03 0.82 4.4 T 7 -130.4634979 -0.282935E-07 0.196E-03 0.82 5.9 T 8 -130.4634980 -0.210007E-07 0.107E-03 0.82 10.9 T 9 -130.4634980 -0.518702E-08 0.941E-04 0.82 12.4 T 10 -130.4634980 -0.313759E-08 0.566E-04 0.82 20.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -128.7933498 Eh change -0.9423920E-04 Eh gradient norm : 0.0043872 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0441728 α lambda -0.4545513E-04 maximum displ.: 0.0156904 α in ANC's #19, #49, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -130.4637893 -0.130464E+03 0.168E-02 0.82 0.0 T 2 -130.4637891 0.162872E-06 0.181E-02 0.82 1.0 T 3 -130.4637902 -0.113021E-05 0.890E-03 0.82 1.3 T 4 -130.4637902 0.557238E-07 0.778E-03 0.82 1.5 T 5 -130.4637903 -0.173903E-06 0.186E-03 0.82 6.3 T 6 -130.4637904 -0.334874E-07 0.722E-04 0.82 16.1 T 7 -130.4637904 -0.152187E-08 0.476E-04 0.82 24.4 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -128.7933868 Eh change -0.3700982E-04 Eh gradient norm : 0.0022152 Eh/α predicted -0.2981195E-04 ( -19.45%) displ. norm : 0.0716919 α lambda -0.4984146E-04 maximum displ.: 0.0269256 α in ANC's #19, #9, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -130.4640433 -0.130464E+03 0.223E-02 0.81 0.0 T 2 -130.4640432 0.132973E-06 0.204E-02 0.81 1.0 T 3 -130.4640442 -0.101145E-05 0.136E-02 0.81 1.0 T 4 -130.4640443 -0.472445E-07 0.948E-03 0.81 1.2 T 5 -130.4640446 -0.302959E-06 0.214E-03 0.81 5.4 T 6 -130.4640446 -0.402609E-07 0.835E-04 0.81 13.9 T 7 -130.4640446 -0.172318E-08 0.697E-04 0.81 16.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -128.7934183 Eh change -0.3153799E-04 Eh gradient norm : 0.0016574 Eh/α predicted -0.2504983E-04 ( -20.57%) displ. norm : 0.0934086 α lambda -0.2080896E-04 maximum displ.: 0.0371485 α in ANC's #9, #4, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -130.4637365 -0.130464E+03 0.265E-02 0.81 0.0 T 2 -130.4637359 0.596714E-06 0.244E-02 0.81 1.0 T 3 -130.4637373 -0.136735E-05 0.144E-02 0.81 1.0 T 4 -130.4637373 -0.320886E-07 0.114E-02 0.81 1.0 T 5 -130.4637377 -0.349759E-06 0.200E-03 0.81 5.8 T 6 -130.4637377 -0.353654E-07 0.871E-04 0.81 13.3 T 7 -130.4637377 -0.284822E-08 0.773E-04 0.81 15.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -128.7934381 Eh change -0.1979011E-04 Eh gradient norm : 0.0019821 Eh/α predicted -0.1044989E-04 ( -47.20%) displ. norm : 0.0871400 α lambda -0.1570896E-04 maximum displ.: 0.0350749 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -130.4635449 -0.130464E+03 0.208E-02 0.81 0.0 T 2 -130.4635450 -0.108007E-06 0.182E-02 0.81 1.0 T 3 -130.4635458 -0.748778E-06 0.109E-02 0.81 1.1 T 4 -130.4635457 0.834674E-07 0.662E-03 0.81 1.8 T 5 -130.4635460 -0.318563E-06 0.185E-03 0.81 6.3 T 6 -130.4635460 -0.292539E-07 0.802E-04 0.81 14.5 T 7 -130.4635460 -0.297143E-08 0.716E-04 0.81 16.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.027 sec * total energy : -128.7934562 Eh change -0.1813652E-04 Eh gradient norm : 0.0012863 Eh/α predicted -0.7894371E-05 ( -56.47%) displ. norm : 0.1599260 α lambda -0.2267619E-04 maximum displ.: 0.0670110 α in ANC's #4, #2, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -130.4633957 -0.130463E+03 0.327E-02 0.81 0.0 T 2 -130.4633958 -0.120857E-06 0.264E-02 0.81 1.0 T 3 -130.4633966 -0.810006E-06 0.195E-02 0.81 1.0 T 4 -130.4633969 -0.335867E-06 0.982E-03 0.81 1.2 T 5 -130.4633975 -0.581861E-06 0.254E-03 0.81 4.6 T 6 -130.4633976 -0.432826E-07 0.131E-03 0.81 8.8 T 7 -130.4633976 -0.110559E-07 0.117E-03 0.81 9.9 T 8 -130.4633976 -0.701277E-08 0.736E-04 0.81 15.8 T 9 -130.4633976 -0.296609E-08 0.665E-04 0.81 17.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -128.7934813 Eh change -0.2504833E-04 Eh gradient norm : 0.0016054 Eh/α predicted -0.1146996E-04 ( -54.21%) displ. norm : 0.2139316 α lambda -0.2421073E-04 maximum displ.: 0.0914269 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -130.4631331 -0.130463E+03 0.404E-02 0.81 0.0 T 2 -130.4631326 0.468517E-06 0.328E-02 0.81 1.0 T 3 -130.4631335 -0.863957E-06 0.269E-02 0.81 1.0 T 4 -130.4631347 -0.122139E-05 0.128E-02 0.81 1.0 T 5 -130.4631355 -0.758268E-06 0.235E-03 0.81 4.9 T 6 -130.4631355 -0.353745E-07 0.179E-03 0.81 6.5 T 7 -130.4631355 -0.184396E-07 0.145E-03 0.81 8.0 T 8 -130.4631355 -0.103973E-07 0.959E-04 0.81 12.1 T 9 -130.4631355 -0.443598E-08 0.866E-04 0.81 13.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935073 Eh change -0.2605487E-04 Eh gradient norm : 0.0019575 Eh/α predicted -0.1235345E-04 ( -52.59%) displ. norm : 0.2306030 α lambda -0.2264992E-04 maximum displ.: 0.1003238 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -130.4630534 -0.130463E+03 0.415E-02 0.82 0.0 T 2 -130.4630530 0.430698E-06 0.324E-02 0.82 1.0 T 3 -130.4630532 -0.161477E-06 0.305E-02 0.82 1.0 T 4 -130.4630554 -0.222316E-05 0.103E-02 0.82 1.1 T 5 -130.4630563 -0.869606E-06 0.286E-03 0.82 4.1 T 6 -130.4630563 -0.500941E-07 0.190E-03 0.82 6.1 T 7 -130.4630563 -0.249771E-07 0.156E-03 0.82 7.4 T 8 -130.4630563 -0.111430E-07 0.110E-03 0.82 10.6 T 9 -130.4630563 -0.587423E-08 0.936E-04 0.82 12.4 T 10 -130.4630564 -0.357389E-08 0.464E-04 0.82 25.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935304 Eh change -0.2302003E-04 Eh gradient norm : 0.0016169 Eh/α predicted -0.1159410E-04 ( -49.63%) displ. norm : 0.1541661 α lambda -0.1345892E-04 maximum displ.: 0.0683318 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -130.4633909 -0.130463E+03 0.275E-02 0.82 0.0 T 2 -130.4633908 0.918125E-07 0.222E-02 0.82 1.0 T 3 -130.4633915 -0.696927E-06 0.193E-02 0.82 1.0 T 4 -130.4633921 -0.601710E-06 0.750E-03 0.82 1.6 T 5 -130.4633927 -0.554051E-06 0.190E-03 0.82 6.1 T 6 -130.4633927 -0.451966E-07 0.115E-03 0.82 10.1 T 7 -130.4633927 -0.665946E-08 0.118E-03 0.82 9.9 T 8 -130.4633927 -0.473645E-08 0.616E-04 0.82 18.9 T 9 -130.4633927 -0.233743E-08 0.450E-04 0.82 25.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935434 Eh change -0.1298441E-04 Eh gradient norm : 0.0009220 Eh/α predicted -0.6800974E-05 ( -47.62%) displ. norm : 0.0869010 α lambda -0.8575291E-05 maximum displ.: 0.0382667 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -130.4636468 -0.130464E+03 0.168E-02 0.82 0.0 T 2 -130.4636467 0.133132E-06 0.151E-02 0.82 1.0 T 3 -130.4636474 -0.707057E-06 0.104E-02 0.82 1.1 T 4 -130.4636473 0.370675E-07 0.551E-03 0.82 2.1 T 5 -130.4636476 -0.258567E-06 0.157E-03 0.82 7.4 T 6 -130.4636476 -0.359240E-07 0.749E-04 0.82 15.5 T 7 -130.4636476 -0.292857E-09 0.575E-04 0.82 20.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935521 Eh change -0.8769793E-05 Eh gradient norm : 0.0009014 Eh/α predicted -0.4302565E-05 ( -50.94%) displ. norm : 0.0916760 α lambda -0.8463980E-05 maximum displ.: 0.0400236 α in ANC's #13, #2, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -130.4636981 -0.130464E+03 0.177E-02 0.82 0.0 T 2 -130.4636980 0.102067E-06 0.158E-02 0.82 1.0 T 3 -130.4636984 -0.416322E-06 0.117E-02 0.82 1.0 T 4 -130.4636984 0.257434E-07 0.510E-03 0.82 2.3 T 5 -130.4636987 -0.251386E-06 0.147E-03 0.82 7.9 T 6 -130.4636987 -0.325762E-07 0.563E-04 0.82 20.7 T 7 -130.4636987 -0.101139E-08 0.517E-04 0.82 22.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935610 Eh change -0.8905938E-05 Eh gradient norm : 0.0011646 Eh/α predicted -0.4251048E-05 ( -52.27%) displ. norm : 0.0998102 α lambda -0.7829373E-05 maximum displ.: 0.0423020 α in ANC's #13, #2, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -130.4635283 -0.130464E+03 0.198E-02 0.81 0.0 T 2 -130.4635284 -0.848682E-07 0.162E-02 0.81 1.0 T 3 -130.4635286 -0.164212E-06 0.142E-02 0.81 1.0 T 4 -130.4635288 -0.180267E-06 0.599E-03 0.81 1.9 T 5 -130.4635290 -0.208238E-06 0.159E-03 0.81 7.3 T 6 -130.4635290 -0.209464E-07 0.658E-04 0.81 17.7 T 7 -130.4635290 -0.135898E-08 0.534E-04 0.81 21.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935698 Eh change -0.8779037E-05 Eh gradient norm : 0.0011357 Eh/α predicted -0.3934071E-05 ( -55.19%) displ. norm : 0.1269746 α lambda -0.8621544E-05 maximum displ.: 0.0523992 α in ANC's #2, #13, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -130.4634489 -0.130463E+03 0.270E-02 0.81 0.0 T 2 -130.4634493 -0.418261E-06 0.240E-02 0.81 1.0 T 3 -130.4634502 -0.924849E-06 0.164E-02 0.81 1.0 T 4 -130.4634502 0.169291E-08 0.104E-02 0.81 1.1 T 5 -130.4634507 -0.447513E-06 0.257E-03 0.81 4.5 T 6 -130.4634507 -0.558142E-07 0.988E-04 0.81 11.8 T 7 -130.4634507 -0.276040E-08 0.753E-04 0.81 15.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935781 Eh change -0.8252452E-05 Eh gradient norm : 0.0007956 Eh/α predicted -0.4342145E-05 ( -47.38%) displ. norm : 0.0812157 α lambda -0.4163243E-05 maximum displ.: 0.0367035 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -130.4634009 -0.130463E+03 0.184E-02 0.81 0.0 T 2 -130.4634009 -0.217606E-07 0.186E-02 0.81 1.0 T 3 -130.4634017 -0.787767E-06 0.887E-03 0.81 1.3 T 4 -130.4634015 0.117077E-06 0.716E-03 0.81 1.6 T 5 -130.4634018 -0.218875E-06 0.175E-03 0.81 6.6 T 6 -130.4634018 -0.295204E-07 0.728E-04 0.81 16.0 T 7 -130.4634018 -0.145312E-08 0.485E-04 0.81 23.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -128.7935820 Eh change -0.3951511E-05 Eh gradient norm : 0.0005506 Eh/α predicted -0.2091437E-05 ( -47.07%) displ. norm : 0.0537612 α lambda -0.2402662E-05 maximum displ.: 0.0256156 α in ANC's #2, #4, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 34 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0324036 Eh -20.3335 kcal/mol total RMSD : 0.7882820 a0 0.4171 Å total power (kW/mol): -2.5022211 (step) -17.3905 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.892 sec optimizer setup ... 0 min, 0.001 sec ( 0.025%) model hessian ... 0 min, 0.187 sec ( 3.824%) ANC generation ... 0 min, 0.013 sec ( 0.257%) coordinate transformation ... 0 min, 0.002 sec ( 0.041%) single point calculation ... 0 min, 4.631 sec ( 94.657%) optimization log ... 0 min, 0.013 sec ( 0.275%) hessian update ... 0 min, 0.002 sec ( 0.036%) rational function ... 0 min, 0.012 sec ( 0.235%) ================ final structure: ================ 74 xtb: 6.5.1 (b24c23e) N -1.97360075050649 1.36211935213620 5.66878113522108 Mo -3.16196244702772 2.72995442361256 4.86594925812640 N -4.58270632644055 2.71016526953016 6.22149096102843 C -4.46120502193907 3.01279088473633 7.64516569625073 C -2.97531611085806 2.95853096494755 7.97780605932252 N -2.22514566397236 3.51131600092263 6.82659012222292 C -0.82445065507492 3.03238826341503 6.85660874114177 C -0.79616592708666 1.53880044391797 6.48119419908212 C -2.25768913040781 4.98979675734012 6.87421043466157 C -2.24355540497335 5.52583039508173 5.44258968946447 N -3.10660009966693 4.64530129097482 4.66474997104105 H 0.11504954640246 1.30070141687967 5.91871293767172 H -0.83144008682769 0.88532814265522 7.36115461924197 H -0.25525146081284 3.60759247756959 6.12000779265303 H -0.38863261431616 3.19304502136430 7.84799040458720 H -2.60723890883652 6.55828985545278 5.40249059712273 H -1.23811705665823 5.49118934494599 5.00702303188398 H -3.18054538866290 5.31143831081639 7.36460859980664 H -1.41073658157837 5.38071064495822 7.44535278144374 H -5.02180218896867 2.27674232481127 8.23139032317746 H -4.91496076183456 3.99137501140907 7.85308969053353 H -2.67864220292842 1.91961189734308 8.14964400135294 H -2.75806520312806 3.53030980087398 8.88555157686195 C -2.51669643279549 0.26072875806921 5.20717379646635 N -3.65585433430305 0.59608329735970 4.63522904749378 C -4.54152947060196 -0.16942180635882 3.90783351480442 O -5.19019230560292 0.38735781433032 3.03846325899927 C -4.66436635630726 -1.60500293928802 4.24833729124806 C -4.99587886399674 -2.51453320508151 3.24379661624289 C -5.10155442107648 -3.86200736605672 3.53790694058792 C -4.89485212909663 -4.31685384275553 4.83090838966333 C -4.59308714905708 -3.40219461439365 5.82783456638024 Br -4.31984446862667 -4.00408286112727 7.62360963621530 C -4.47573469121458 -2.05066677620297 5.55572258827241 C -4.18549760097077 5.18691157187371 4.05905514688343 N -4.59907126661660 6.36241888005729 4.28412475577398 C -5.73328129747312 7.01124617870857 3.87058914143712 O -5.86224582786462 7.51771373730908 2.77627184017911 C -6.73941979157802 7.11517960852129 4.96377559009980 C -7.98369767447634 7.68603610319688 4.71126393718495 C -8.93971952019113 7.73734381098028 5.71078143738250 C -8.67501535978035 7.21344645986994 6.96664285635498 C -7.43446386167647 6.64784640581404 7.20265456528372 Br -7.02705653939008 5.90921528409643 8.89446183283513 C -6.46256352219606 6.59881594401085 6.22541631093323 C -5.79867462112575 2.85652255302073 5.68869093459528 N -6.79683117783573 3.38768078318992 6.29331509190461 C -7.89393153397904 3.81784156790951 5.58260499966830 O -7.80166238632870 4.22282121663811 4.43063921846177 C -9.14482865735780 3.87005275070787 6.36848836880778 C -9.20488849047949 3.41754644416988 7.68521287914764 C -10.39187591299392 3.50647037986131 8.39037561291889 C -11.52367725533724 4.04361434127107 7.79797846537077 C -11.45365794022691 4.48706125540801 6.48527301762915 Br -13.01086878465592 5.24496931393790 5.65983669391230 C -10.28066409709050 4.40439052478373 5.76271333490690 H -2.06706655537139 -0.73716951420042 5.23993127879890 H -5.15696869161823 -2.15077211806401 2.24071311496087 H -5.34868198730895 -4.56595371732089 2.75884932888234 H -4.97684003780907 -5.36757075287451 5.06202480832965 H -4.27717923865690 -1.35564563235625 6.35759085480636 H -4.72521501771844 4.48431349577795 3.38697440462822 H -8.18391476503398 8.07929135257709 3.72617399405146 H -9.90247668394967 8.18341892319704 5.51396699781547 H -9.42289614571261 7.24701350750951 7.74457251823597 H -5.49836475089316 6.16229235710969 6.43502961153735 H -5.89134241849195 2.47856604600784 4.64872533897420 H -8.31865574464856 3.01359312613023 8.14673976850757 H -10.43969987864152 3.16370628201970 9.41213493958010 H -12.44980195910357 4.12169220569042 8.34585018854107 H -10.21774111401859 4.75039151385418 4.74176963789614 N -2.62436909437227 2.50797005631411 3.06009429790367 H -3.06831274216376 1.84586589660210 2.42185694986410 H -1.99195498608521 3.06798810250226 2.48489366474316 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9818 N1-C8=1.4414 N1-C24=1.3119 Mo2-N1=1.9818 Mo2-N3=1.9638 Mo2-N6=2.3092 Mo2-N11=1.9267 Mo2-C24=2.5749 Mo2-N25=2.2024 Mo2-C35=2.7812 Mo2-C46=2.7650 Mo2-N72=1.8972 N3-Mo2=1.9638 N3-C4=1.4605 N3-C46=1.3356 C4-N3=1.4605 C4-C5=1.5236 C4-H20=1.0953 C4-H21=1.0985 C5-C4=1.5236 C5-N6=1.4811 C5-H22=1.0940 C5-H23=1.0946 N6-Mo2=2.3092 N6-C5=1.4811 N6-C7=1.4806 N6-C9=1.4796 C7-N6=1.4806 C7-C8=1.5403 C7-H14=1.0943 C7-H15=1.0948 C8-N1=1.4414 C8-C7=1.5403 C8-H12=1.0970 C8-H13=1.0966 C9-N6=1.4796 C9-C10=1.5287 C9-H18=1.0934 C9-H19=1.0938 C10-C9=1.5287 C10-N11=1.4578 C10-H16=1.0954 C10-H17=1.0963 N11-Mo2=1.9267 N11-C10=1.4578 N11-C35=1.3506 H12-C8=1.0970 H13-C8=1.0966 H14-C7=1.0943 H15-C7=1.0948 H16-C10=1.0954 H17-C10=1.0963 H18-C9=1.0934 H19-C9=1.0938 H20-C4=1.0953 H21-C4=1.0985 H22-C5=1.0940 H23-C5=1.0946 C24-N1=1.3119 C24-Mo2=2.5749 C24-N25=1.3181 C24-H57=1.0950 N25-Mo2=2.2024 N25-C24=1.3181 N25-C26=1.3782 C26-N25=1.3782 C26-O27=1.2193 C26-C28=1.4805 O27-C26=1.2193 C28-C26=1.4805 C28-C29=1.3951 C28-C34=1.3941 C29-C28=1.3951 C29-C30=1.3832 C29-H58=1.0791 C30-C29=1.3832 C30-C31=1.3862 C30-H59=1.0787 C31-C30=1.3862 C31-C32=1.3862 C31-H60=1.0790 C32-C31=1.3862 C32-Br33=1.9136 C32-C34=1.3836 Br33-C32=1.9136 C34-C28=1.3941 C34-C32=1.3836 C34-H61=1.0796 C35-Mo2=2.7812 C35-N11=1.3506 C35-N36=1.2663 C35-H62=1.1120 N36-C35=1.2663 N36-C37=1.3706 C37-N36=1.3706 C37-O38=1.2127 C37-C39=1.4894 O38-C37=1.2127 C39-C37=1.4894 C39-C40=1.3921 C39-C45=1.3910 C40-C39=1.3921 C40-C41=1.3841 C40-H63=1.0794 C41-C40=1.3841 C41-C42=1.3863 C41-H64=1.0792 C42-C41=1.3863 C42-C43=1.3837 C42-H65=1.0796 C43-C42=1.3837 C43-Br44=1.8904 C43-C45=1.3791 Br44-C43=1.8904 C45-C39=1.3910 C45-C43=1.3791 C45-H66=1.0790 C46-Mo2=2.7650 C46-N3=1.3356 C46-N47=1.2822 C46-H67=1.1104 N47-C46=1.2822 N47-C48=1.3761 C48-N47=1.3761 C48-O49=1.2246 C48-C50=1.4782 O49-C48=1.2246 C50-C48=1.4782 C50-C51=1.3936 C50-C56=1.3938 C51-C50=1.3936 C51-C52=1.3835 C51-H68=1.0778 C52-C51=1.3835 C52-C53=1.3858 C52-H69=1.0788 C53-C52=1.3858 C53-C54=1.3874 C53-H70=1.0789 C54-C53=1.3874 C54-Br55=1.9185 C54-C56=1.3802 Br55-C54=1.9185 C56-C50=1.3938 C56-C54=1.3802 C56-H71=1.0798 H57-C24=1.0950 H58-C29=1.0791 H59-C30=1.0787 H60-C31=1.0790 H61-C34=1.0796 H62-C35=1.1120 H63-C40=1.0794 H64-C41=1.0792 H65-C42=1.0796 H66-C45=1.0790 H67-C46=1.1104 H68-C51=1.0778 H69-C52=1.0788 H70-C53=1.0789 H71-C56=1.0798 N72-Mo2=1.8972 N72-H73=1.0212 N72-H74=1.0220 H73-N72=1.0212 H74-N72=1.0220 C H Rav=1.0893 sigma=0.0100 Rmin=1.0778 Rmax=1.1120 27 C C Rav=1.4171 sigma=0.0534 Rmin=1.3791 Rmax=1.5403 24 N H Rav=1.0216 sigma=0.0004 Rmin=1.0212 Rmax=1.0220 2 N C Rav=1.3860 sigma=0.0730 Rmin=1.2663 Rmax=1.4811 15 O C Rav=1.2188 sigma=0.0048 Rmin=1.2127 Rmax=1.2246 3 Br C Rav=1.9075 sigma=0.0122 Rmin=1.8904 Rmax=1.9185 3 Mo C Rav=2.7070 sigma=0.0937 Rmin=2.5749 Rmax=2.7812 3 Mo N Rav=2.0468 sigma=0.1533 Rmin=1.8972 Rmax=2.3092 6 selected bond angles (degree) -------------------- C8-N1-Mo2=129.31 C24-N1-Mo2=100.88 C24-N1-C8=129.75 N3-Mo2-N1= 98.47 N6-Mo2-N1= 69.29 N6-Mo2-N3= 73.19 N11-Mo2-N1=135.33 N11-Mo2-N3= 95.91 N11-Mo2-N6= 74.97 C24-Mo2-N1= 30.02 C24-Mo2-N3= 94.60 C24-Mo2-N6= 96.33 C24-Mo2-N11=163.73 N25-Mo2-N1= 60.54 N25-Mo2-N3= 84.28 N25-Mo2-N6=120.52 N25-Mo2-N11=163.47 N25-Mo2-C24= 30.79 C35-Mo2-N1=161.42 C35-Mo2-N3= 86.73 C35-Mo2-N6= 95.55 C35-Mo2-N11= 26.11 C35-Mo2-C24=167.91 C35-Mo2-N25=137.99 C46-Mo2-N1=118.87 C46-Mo2-N3= 26.51 C46-Mo2-N6= 96.82 C46-Mo2-N11= 90.74 C46-Mo2-C24=104.09 C46-Mo2-N25= 82.05 C46-Mo2-C35= 72.24 N72-Mo2-N1= 97.75 N72-Mo2-N3=149.41 N72-Mo2-N6=137.12 N72-Mo2-N11= 90.50 N72-Mo2-C24= 86.73 N72-Mo2-N25= 81.40 N72-Mo2-C35= 86.07 N72-Mo2-C46=123.97 C4-N3-Mo2=127.63 C46-N3-Mo2=112.47 C46-N3-C4=116.22 C5-C4-N3=106.65 H20-C4-N3=109.87 H20-C4-C5=111.00 H21-C4-N3=109.56 H21-C4-C5=113.16 H21-C4-H20=106.61 N6-C5-C4=108.12 H22-C5-C4=109.42 H22-C5-N6=109.83 H23-C5-C4=110.86 H23-C5-N6=110.43 H23-C5-H22=108.18 C5-N6-Mo2=109.16 C7-N6-Mo2=106.95 C7-N6-C5=110.04 C9-N6-Mo2=110.89 C9-N6-C5=109.68 C9-N6-C7=110.08 C8-C7-N6=109.03 H14-C7-N6=107.96 H14-C7-C8=109.64 H15-C7-N6=110.33 H15-C7-C8=110.84 H15-C7-H14=108.99 C7-C8-N1=103.96 H12-C8-N1=111.28 H12-C8-C7=110.53 H13-C8-N1=110.67 H13-C8-C7=112.44 H13-C8-H12=107.99 C10-C9-N6=108.66 H18-C9-N6=109.08 H18-C9-C10=108.94 H19-C9-N6=110.91 H19-C9-C10=110.89 H19-C9-H18=108.31 N11-C10-C9=106.40 H16-C10-C9=111.21 H16-C10-N11=110.68 H17-C10-C9=111.68 H17-C10-N11=108.17 H17-C10-H16=108.65 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=261.74 N3-Mo2-N1-C24= 84.51 N6-Mo2-N1-C8=330.10 N6-Mo2-N1-C24=152.87 N11-Mo2-N1-C8= 9.12 N11-Mo2-N1-C24=191.89 C24-Mo2-N1-C8=177.23 N25-Mo2-N1-C8=183.27 N25-Mo2-N1-C24= 6.04 C35-Mo2-N1-C8= 6.92 C35-Mo2-N1-C24=189.69 C46-Mo2-N1-C8=243.74 C46-Mo2-N1-C24= 66.51 N72-Mo2-N1-C8=107.76 N72-Mo2-N1-C24=290.53 C4-N3-Mo2-N1= 60.00 C4-N3-Mo2-N6=354.74 C4-N3-Mo2-N11=282.42 C4-N3-Mo2-C24= 89.98 C4-N3-Mo2-N25=119.03 C4-N3-Mo2-C35=257.94 C4-N3-Mo2-C46=202.68 C4-N3-Mo2-N72=181.33 C46-N3-Mo2-N1=217.32 C46-N3-Mo2-N6=152.06 C46-N3-Mo2-N11= 79.74 C46-N3-Mo2-C24=247.30 C46-N3-Mo2-N25=276.35 C46-N3-Mo2-C35= 55.26 C46-N3-Mo2-N72=338.65 C5-C4-N3-Mo2=344.03 C5-C4-N3-C46=187.43 H20-C4-N3-Mo2=223.64 H20-C4-N3-C46= 67.05 H21-C4-N3-Mo2=106.84 H21-C4-N3-C46=310.24 N6-C5-C4-N3= 36.99 N6-C5-C4-H20=156.65 N6-C5-C4-H21=276.47 H22-C5-C4-N3=277.40 H22-C5-C4-H20= 37.06 H22-C5-C4-H21=156.88 H23-C5-C4-N3=158.17 H23-C5-C4-H20=277.83 H23-C5-C4-H21= 37.65 C5-N6-Mo2-N1=279.95 C5-N6-Mo2-N3= 26.13 C5-N6-Mo2-N11=127.22 C5-N6-Mo2-C24=293.22 C5-N6-Mo2-N25=313.52 C5-N6-Mo2-C35=111.01 C5-N6-Mo2-C46= 38.29 C5-N6-Mo2-N72=201.21 C7-N6-Mo2-N1= 38.97 C7-N6-Mo2-N3=145.15 C7-N6-Mo2-N11=246.25 C7-N6-Mo2-C24= 52.24 C7-N6-Mo2-N25= 72.55 C7-N6-Mo2-C35=230.03 C7-N6-Mo2-C46=157.31 C7-N6-Mo2-N72=320.23 C9-N6-Mo2-N1=159.01 C9-N6-Mo2-N3=265.19 C9-N6-Mo2-N11= 6.28 C9-N6-Mo2-C24=172.28 C9-N6-Mo2-N25=192.58 C9-N6-Mo2-C35=350.07 C9-N6-Mo2-C46=277.35 C9-N6-Mo2-N72= 80.27 Mo2-N6-C5-C4=318.37 Mo2-N6-C5-H22= 77.70 Mo2-N6-C5-H23=196.93 C7-N6-C5-C4=201.28 C7-N6-C5-H22=320.62 C7-N6-C5-H23= 79.84 C9-N6-C5-C4= 80.04 C9-N6-C5-H22=199.38 C9-N6-C5-H23=318.60 C8-C7-N6-Mo2=313.52 C8-C7-N6-C5= 71.97 C8-C7-N6-C9=192.97 H14-C7-N6-Mo2= 72.57 H14-C7-N6-C5=191.02 H14-C7-N6-C9=312.02 H15-C7-N6-Mo2=191.58 H15-C7-N6-C5=310.02 H15-C7-N6-C9= 71.03 C7-C8-N1-Mo2= 12.03 C7-C8-N1-C24=188.49 H12-C8-N1-Mo2=253.05 H12-C8-N1-C24= 69.51 H13-C8-N1-Mo2=132.97 H13-C8-N1-C24=309.43 N1-C8-C7-N6= 26.19 N1-C8-C7-H14=268.19 N1-C8-C7-H15=147.83 H12-C8-C7-N6=145.69 H12-C8-C7-H14= 27.69 H12-C8-C7-H15=267.33 H13-C8-C7-N6=266.45 H13-C8-C7-H14=148.45 H13-C8-C7-H15= 28.09 C10-C9-N6-Mo2=332.74 C10-C9-N6-C5=212.10 C10-C9-N6-C7= 90.89 H18-C9-N6-Mo2= 91.39 H18-C9-N6-C5=330.75 H18-C9-N6-C7=209.54 H19-C9-N6-Mo2=210.60 H19-C9-N6-C5= 89.97 H19-C9-N6-C7=328.75 N11-C10-C9-N6= 39.82 N11-C10-C9-H18=281.08 N11-C10-C9-H19=161.97 H16-C10-C9-N6=160.43 H16-C10-C9-H18= 41.69 H16-C10-C9-H19=282.57 H17-C10-C9-N6=281.98 H17-C10-C9-H18=163.25 H17-C10-C9-H19= 44.13 CMA Distance (Angstroems) --------------------------- R(CMA): 4.3630 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 233 : : # atomic orbitals 229 : : # shells 123 : : # electrons 233 : : 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 -130.4634018 -0.130463E+03 0.361E-04 0.81 0.0 T 2 -130.4634018 0.432266E-09 0.572E-04 0.81 20.3 T 3 -130.4634018 -0.133483E-08 0.199E-04 0.81 58.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8640900 -23.5131 ... ... ... ... 111 2.0000 -0.4332976 -11.7906 112 2.0000 -0.4308719 -11.7246 113 2.0000 -0.4304220 -11.7124 114 2.0000 -0.4292527 -11.6806 115 2.0000 -0.4281964 -11.6518 116 2.0000 -0.4209968 -11.4559 117 1.0000 -0.3947480 -10.7416 (HOMO) 118 0.0000 -0.3650577 -9.9337 (LUMO) 119 -0.3333665 -9.0714 120 -0.3220990 -8.7648 121 -0.3098528 -8.4315 122 -0.3062113 -8.3324 ... ... ... 229 1.4612204 39.7618 ------------------------------------------------------------- HL-Gap 0.0296903 Eh 0.8079 eV Fermi-level -0.3938874 Eh -10.7182 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.482%) Dispersion ... 0 min, 0.001 sec ( 1.616%) classical contributions ... 0 min, 0.000 sec ( 0.172%) integral evaluation ... 0 min, 0.009 sec ( 11.972%) iterations ... 0 min, 0.032 sec ( 44.177%) molecular gradient ... 0 min, 0.028 sec ( 37.897%) printout ... 0 min, 0.001 sec ( 1.575%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.793582013512 Eh :: :: total w/o Gsasa/hb -128.751286490284 Eh :: :: gradient norm 0.000550600030 Eh/a0 :: :: HOMO-LUMO gap 0.807913468162 eV :: ::.................................................:: :: SCC energy -130.463401794221 Eh :: :: -> isotropic ES 0.288765570843 Eh :: :: -> anisotropic ES -0.030453605091 Eh :: :: -> anisotropic XC 0.053109987401 Eh :: :: -> dispersion -0.118844442191 Eh :: :: -> Gsolv -0.122809549911 Eh :: :: -> Gelec -0.080514026683 Eh :: :: -> Gsasa -0.046819403100 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.665453666002 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000763 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00055 estimated CPU time 29.46 min estimated wall time 2.46 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 3.69 6.82 9.60 12.38 19.91 28.15 eigval : 29.58 35.51 39.01 43.71 45.29 54.00 eigval : 61.19 63.25 78.25 85.59 97.76 106.73 eigval : 118.11 123.35 127.39 135.89 143.11 152.30 eigval : 164.47 165.92 169.08 179.89 181.76 187.57 eigval : 200.38 211.06 219.40 224.57 243.17 252.16 eigval : 256.42 261.81 269.29 275.00 277.94 285.08 eigval : 287.75 289.42 293.01 295.19 307.72 328.70 eigval : 347.56 351.59 372.57 379.15 382.31 388.35 eigval : 389.42 395.72 404.40 418.73 434.38 452.75 eigval : 456.72 463.01 468.00 479.44 487.58 504.37 eigval : 510.76 547.64 584.23 587.53 599.24 607.58 eigval : 616.61 617.16 632.08 635.58 636.29 637.43 eigval : 644.12 654.17 675.19 695.26 701.29 703.73 eigval : 711.73 725.03 726.87 787.03 794.23 797.75 eigval : 798.32 814.85 832.18 842.79 849.42 853.35 eigval : 856.93 864.18 876.09 889.36 890.13 900.78 eigval : 904.40 905.67 910.76 925.51 930.47 934.69 eigval : 934.95 960.63 970.78 976.62 980.87 983.74 eigval : 1015.82 1024.73 1043.24 1046.31 1063.76 1073.54 eigval : 1083.81 1090.67 1094.30 1095.83 1103.92 1105.12 eigval : 1115.42 1116.36 1117.97 1125.89 1132.05 1133.76 eigval : 1148.42 1152.16 1170.14 1172.25 1175.35 1176.11 eigval : 1181.12 1195.02 1202.06 1205.71 1217.07 1220.02 eigval : 1226.12 1240.75 1245.24 1249.53 1250.48 1265.83 eigval : 1281.76 1284.00 1291.73 1316.76 1321.19 1322.56 eigval : 1324.92 1327.11 1328.89 1346.21 1376.69 1401.00 eigval : 1406.26 1411.72 1424.15 1432.19 1434.75 1439.33 eigval : 1440.00 1443.68 1445.89 1455.52 1458.53 1462.49 eigval : 1488.33 1514.63 1553.63 1558.86 1565.12 1569.91 eigval : 1573.97 1580.74 1594.00 1644.26 1646.75 1679.28 eigval : 1696.17 2688.73 2721.28 2896.51 2906.11 2915.28 eigval : 2923.04 2930.61 2950.71 2953.60 2954.05 2958.26 eigval : 2961.88 2965.15 2972.00 2978.37 3090.46 3091.78 eigval : 3096.95 3097.52 3097.92 3098.89 3098.95 3103.61 eigval : 3106.19 3107.99 3111.10 3122.73 3310.76 3323.27 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8640899 -23.5131 ... ... ... ... 105 2.0000 -0.4543539 -12.3636 106 2.0000 -0.4521306 -12.3031 107 2.0000 -0.4482113 -12.1965 108 2.0000 -0.4449359 -12.1073 109 2.0000 -0.4421901 -12.0326 110 2.0000 -0.4382101 -11.9243 111 2.0000 -0.4332985 -11.7907 112 2.0000 -0.4308723 -11.7246 113 2.0000 -0.4304227 -11.7124 114 2.0000 -0.4292525 -11.6806 115 2.0000 -0.4281974 -11.6518 116 2.0000 -0.4209979 -11.4559 117 1.0000 -0.3947485 -10.7417 (HOMO) 118 0.0000 -0.3650584 -9.9337 (LUMO) 119 -0.3333672 -9.0714 120 -0.3220998 -8.7648 121 -0.3098533 -8.4315 122 -0.3062118 -8.3324 123 -0.2988127 -8.1311 124 -0.2860708 -7.7844 125 -0.2824757 -7.6866 126 -0.2750400 -7.4842 127 -0.2713851 -7.3848 128 -0.2685257 -7.3070 ... ... ... 229 1.4612197 39.7618 ------------------------------------------------------------- HL-Gap 0.0296902 Eh 0.8079 eV Fermi-level -0.3938882 Eh -10.7182 eV # Z covCN q C6AA α(0) 1 7 N 2.786 -0.158 24.402 7.337 2 42 Mo 6.390 0.588 358.521 38.944 3 7 N 2.685 -0.240 26.270 7.612 4 6 C 3.796 -0.013 20.808 6.495 5 6 C 3.787 -0.042 21.333 6.578 6 7 N 3.483 -0.111 23.415 7.187 7 6 C 3.802 -0.044 21.357 6.579 8 6 C 3.769 -0.018 20.928 6.520 9 6 C 3.780 -0.037 21.258 6.568 10 6 C 3.825 -0.019 20.896 6.505 11 7 N 2.688 -0.223 25.859 7.553 12 1 H 0.924 0.129 1.539 1.940 13 1 H 0.924 0.126 1.562 1.955 14 1 H 0.924 0.127 1.558 1.952 15 1 H 0.924 0.139 1.466 1.893 16 1 H 0.924 0.107 1.724 2.053 17 1 H 0.924 0.114 1.664 2.017 18 1 H 0.924 0.111 1.688 2.032 19 1 H 0.924 0.135 1.500 1.915 20 1 H 0.924 0.115 1.657 2.013 21 1 H 0.923 0.105 1.738 2.062 22 1 H 0.924 0.113 1.669 2.021 23 1 H 0.924 0.138 1.479 1.902 24 6 C 3.334 0.127 23.025 7.604 25 7 N 2.741 -0.222 25.836 7.549 26 6 C 2.764 0.293 22.031 7.687 27 8 O 0.860 -0.412 21.914 6.276 28 6 C 2.975 -0.017 28.441 8.748 29 6 C 2.921 -0.016 28.413 8.741 30 6 C 2.921 -0.017 28.426 8.743 31 6 C 2.981 -0.020 28.511 8.759 32 6 C 2.914 0.095 25.881 8.342 33 35 Br 1.059 -0.161 189.484 22.195 34 6 C 2.994 -0.036 28.874 8.814 35 6 C 3.055 0.166 24.385 8.098 36 7 N 1.842 -0.225 26.765 7.667 37 6 C 2.768 0.297 21.962 7.675 38 8 O 0.858 -0.421 22.108 6.304 39 6 C 2.983 -0.012 28.312 8.728 40 6 C 2.921 -0.014 28.373 8.735 41 6 C 2.923 -0.021 28.530 8.759 42 6 C 2.991 -0.027 28.677 8.784 43 6 C 2.918 0.079 26.235 8.399 44 35 Br 1.093 -0.138 188.865 22.158 45 6 C 3.019 -0.034 28.811 8.805 46 6 C 3.118 0.172 24.159 8.050 47 7 N 1.837 -0.274 27.971 7.838 48 6 C 2.804 0.291 22.073 7.697 49 8 O 0.858 -0.473 23.203 6.458 50 6 C 2.980 -0.018 28.452 8.750 51 6 C 2.919 -0.024 28.598 8.770 52 6 C 2.921 -0.019 28.492 8.753 53 6 C 2.982 -0.023 28.571 8.768 54 6 C 2.914 0.089 26.015 8.364 55 35 Br 1.053 -0.182 190.103 22.231 56 6 C 2.992 -0.025 28.623 8.776 57 1 H 0.924 0.112 1.677 2.025 58 1 H 0.926 0.069 2.096 2.264 59 1 H 0.926 0.075 2.030 2.228 60 1 H 0.926 0.078 1.998 2.210 61 1 H 0.926 0.078 2.004 2.214 62 1 H 0.921 0.057 2.230 2.335 63 1 H 0.926 0.064 2.151 2.293 64 1 H 0.926 0.065 2.144 2.290 65 1 H 0.926 0.065 2.138 2.286 66 1 H 0.926 0.061 2.182 2.310 67 1 H 0.922 0.056 2.250 2.346 68 1 H 0.926 0.084 1.942 2.179 69 1 H 0.926 0.079 1.993 2.207 70 1 H 0.926 0.076 2.025 2.226 71 1 H 0.926 0.060 2.201 2.320 72 7 N 2.574 -0.394 30.211 8.163 73 1 H 0.863 0.192 1.145 1.676 74 1 H 0.861 0.202 1.096 1.640 Mol. C6AA /au·bohr⁶ : 93190.907728 Mol. C8AA /au·bohr⁸ : 3005899.008980 Mol. α(0) /au : 488.873409 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 3.532 -- 24 C 1.408 8 C 0.971 2 Mo 0.872 25 N 0.141 2 42 Mo 6.280 -- 72 N 1.246 11 N 0.939 1 N 0.872 3 N 0.848 6 N 0.531 25 N 0.512 3 7 N 3.443 -- 46 C 1.303 4 C 0.963 2 Mo 0.848 47 N 0.111 4 6 C 3.950 -- 5 C 0.998 3 N 0.963 20 H 0.945 21 H 0.932 5 6 C 3.942 -- 4 C 0.998 6 N 0.954 23 H 0.949 22 H 0.943 6 7 N 3.540 -- 7 C 0.959 9 C 0.958 5 C 0.954 2 Mo 0.531 7 6 C 3.938 -- 8 C 0.985 6 N 0.959 15 H 0.950 14 H 0.941 8 6 C 3.938 -- 7 C 0.985 1 N 0.971 13 H 0.940 12 H 0.935 9 6 C 3.942 -- 10 C 0.985 6 N 0.958 19 H 0.950 18 H 0.948 10 6 C 3.953 -- 9 C 0.985 11 N 0.969 16 H 0.951 17 H 0.935 11 7 N 3.448 -- 35 C 1.239 10 C 0.969 2 Mo 0.939 36 N 0.118 12 1 H 0.980 -- 8 C 0.935 13 1 H 0.982 -- 8 C 0.940 14 1 H 0.984 -- 7 C 0.941 15 1 H 0.979 -- 7 C 0.950 16 1 H 0.986 -- 10 C 0.951 17 1 H 0.985 -- 10 C 0.935 18 1 H 0.987 -- 9 C 0.948 19 1 H 0.980 -- 9 C 0.950 20 1 H 0.985 -- 4 C 0.945 21 1 H 0.987 -- 4 C 0.932 22 1 H 0.986 -- 5 C 0.943 23 1 H 0.979 -- 5 C 0.949 24 6 C 3.911 -- 1 N 1.408 25 N 1.380 57 H 0.908 25 7 N 3.411 -- 24 C 1.380 26 C 1.110 2 Mo 0.512 1 N 0.141 27 O 0.108 26 6 C 3.922 -- 27 O 1.685 25 N 1.110 28 C 1.005 27 8 O 2.020 -- 26 C 1.685 25 N 0.108 28 6 C 3.983 -- 34 C 1.380 29 C 1.377 26 C 1.005 29 6 C 3.981 -- 30 C 1.448 28 C 1.377 58 H 0.966 30 6 C 3.987 -- 29 C 1.448 31 C 1.432 59 H 0.964 34 C 0.105 31 6 C 3.983 -- 30 C 1.432 32 C 1.402 60 H 0.965 32 6 C 3.941 -- 34 C 1.420 31 C 1.402 33 Br 0.989 33 35 Br 1.126 -- 32 C 0.989 34 6 C 3.984 -- 32 C 1.420 28 C 1.380 61 H 0.958 30 C 0.105 35 6 C 3.967 -- 36 N 1.662 11 N 1.239 62 H 0.851 36 7 N 3.254 -- 35 C 1.662 37 C 1.142 38 O 0.136 11 N 0.118 37 6 C 3.934 -- 38 O 1.720 36 N 1.142 39 C 0.988 38 8 O 2.017 -- 37 C 1.720 36 N 0.136 39 6 C 3.982 -- 40 C 1.386 45 C 1.384 37 C 0.988 42 C 0.100 40 6 C 3.985 -- 41 C 1.445 39 C 1.386 63 H 0.965 41 6 C 3.987 -- 40 C 1.445 42 C 1.433 64 H 0.966 45 C 0.106 42 6 C 3.988 -- 41 C 1.433 43 C 1.407 65 H 0.967 39 C 0.100 43 6 C 3.947 -- 45 C 1.429 42 C 1.407 44 Br 0.978 44 35 Br 1.110 -- 43 C 0.978 45 6 C 3.989 -- 43 C 1.429 39 C 1.384 66 H 0.956 41 C 0.106 46 6 C 3.968 -- 47 N 1.590 3 N 1.303 67 H 0.858 47 7 N 3.131 -- 46 C 1.590 48 C 1.144 49 O 0.112 3 N 0.111 48 6 C 3.929 -- 49 O 1.670 47 N 1.144 50 C 1.021 49 8 O 1.981 -- 48 C 1.670 47 N 0.112 50 6 C 3.984 -- 51 C 1.381 56 C 1.375 48 C 1.021 51 6 C 3.984 -- 52 C 1.448 50 C 1.381 68 H 0.961 52 6 C 3.987 -- 51 C 1.448 53 C 1.433 69 H 0.964 56 C 0.105 53 6 C 3.983 -- 52 C 1.433 54 C 1.397 70 H 0.965 54 6 C 3.934 -- 56 C 1.431 53 C 1.397 55 Br 0.977 55 35 Br 1.111 -- 54 C 0.977 56 6 C 3.987 -- 54 C 1.431 50 C 1.375 71 H 0.964 52 C 0.105 57 1 H 0.982 -- 24 C 0.908 58 1 H 0.994 -- 29 C 0.966 59 1 H 0.994 -- 30 C 0.964 60 1 H 0.993 -- 31 C 0.965 61 1 H 0.994 -- 34 C 0.958 62 1 H 0.990 -- 35 C 0.851 63 1 H 0.995 -- 40 C 0.965 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.967 66 1 H 0.996 -- 45 C 0.956 67 1 H 0.997 -- 46 C 0.858 68 1 H 0.992 -- 51 C 0.961 69 1 H 0.993 -- 52 C 0.964 70 1 H 0.994 -- 53 C 0.965 71 1 H 0.996 -- 56 C 0.964 72 7 N 3.279 -- 2 Mo 1.246 73 H 0.907 74 H 0.904 73 1 H 0.961 -- 72 N 0.907 74 1 H 0.956 -- 72 N 0.904 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.775 2.765 15.329 full: -1.757 2.286 13.398 34.834 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -147.262 39.334 -75.927 -88.454 123.231 223.189 q+dip: -110.430 34.720 -58.116 -84.041 102.560 168.546 full: -110.546 36.896 -56.283 -83.226 103.492 166.830 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 885.2745711 center of mass at/Å : -5.9640362 2.8625899 5.9475617 moments of inertia/u·Å² : 0.8337294E+04 0.1653482E+05 0.2025120E+05 rotational constants/cm⁻¹ : 0.2021955E-02 0.1019523E-02 0.8324265E-03 * 75 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9818466 (max) 2 42 Mo 3 7 N 1.9637716 3 7 N 4 6 C 1.4605461 4 6 C 5 6 C 1.5236338 5 6 C 6 7 N 1.4810893 6 7 N 7 6 C 1.4806147 1 7 N 8 6 C 1.4413828 7 6 C 8 6 C 1.5403055 6 7 N 9 6 C 1.4796055 9 6 C 10 6 C 1.5287479 2 42 Mo 11 7 N 1.9266812 10 6 C 11 7 N 1.4578109 8 6 C 12 1 H 1.0969914 8 6 C 13 1 H 1.0966316 7 6 C 14 1 H 1.0942709 7 6 C 15 1 H 1.0947994 10 6 C 16 1 H 1.0953750 10 6 C 17 1 H 1.0962777 9 6 C 18 1 H 1.0934384 9 6 C 19 1 H 1.0937761 4 6 C 20 1 H 1.0953064 4 6 C 21 1 H 1.0985235 5 6 C 22 1 H 1.0940278 5 6 C 23 1 H 1.0945918 1 7 N 24 6 C 1.3119054 24 6 C 25 7 N 1.3180533 25 7 N 26 6 C 1.3782319 26 6 C 27 8 O 1.2192506 28 6 C 29 6 C 1.3950800 29 6 C 30 6 C 1.3832408 30 6 C 31 6 C 1.3861689 31 6 C 32 6 C 1.3861911 32 6 C 33 35 Br 1.9135673 28 6 C 34 6 C 1.3940785 32 6 C 34 6 C 1.3836345 11 7 N 35 6 C 1.3506399 35 6 C 36 7 N 1.2663006 36 7 N 37 6 C 1.3705551 37 6 C 38 8 O 1.2127126 39 6 C 40 6 C 1.3920729 40 6 C 41 6 C 1.3840686 41 6 C 42 6 C 1.3862630 42 6 C 43 6 C 1.3836811 43 6 C 44 35 Br 1.8904415 39 6 C 45 6 C 1.3910494 43 6 C 45 6 C 1.3791263 3 7 N 46 6 C 1.3356180 46 6 C 47 7 N 1.2821920 47 7 N 48 6 C 1.3761456 48 6 C 49 8 O 1.2245601 50 6 C 51 6 C 1.3936043 51 6 C 52 6 C 1.3835106 52 6 C 53 6 C 1.3857968 53 6 C 54 6 C 1.3873514 54 6 C 55 35 Br 1.9185088 50 6 C 56 6 C 1.3937728 54 6 C 56 6 C 1.3801601 24 6 C 57 1 H 1.0950074 29 6 C 58 1 H 1.0790963 30 6 C 59 1 H 1.0786767 31 6 C 60 1 H 1.0789546 34 6 C 61 1 H 1.0795701 35 6 C 62 1 H 1.1120394 40 6 C 63 1 H 1.0794160 41 6 C 64 1 H 1.0791758 42 6 C 65 1 H 1.0796422 45 6 C 66 1 H 1.0789671 46 6 C 67 1 H 1.1103905 51 6 C 68 1 H 1.0777727 52 6 C 69 1 H 1.0787802 53 6 C 70 1 H 1.0788729 56 6 C 71 1 H 1.0798158 2 42 Mo 72 7 N 1.8972075 72 7 N 73 1 H 1.0211831 (min) 72 7 N 74 1 H 1.0219705 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0892662 1.1120394 1.0777727 6 C 6 C 21 1.4076923 1.5403055 1.3791263 1 H 7 N 2 1.0215768 1.0219705 1.0211831 6 C 7 N 15 1.3860461 1.4810893 1.2663006 6 C 8 O 3 1.2188411 1.2245601 1.2127126 6 C 35 Br 3 1.9075059 1.9185088 1.8904415 7 N 42 Mo 4 1.9423767 1.9818466 1.8972075 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 3.69 6.82 9.60 12.38 19.91 28.15 eigval : 29.58 35.51 39.01 43.71 45.29 54.00 eigval : 61.19 63.25 78.25 85.59 97.76 106.73 eigval : 118.11 123.35 127.39 135.89 143.11 152.30 eigval : 164.47 165.92 169.08 179.89 181.76 187.57 eigval : 200.38 211.06 219.40 224.57 243.17 252.16 eigval : 256.42 261.81 269.29 275.00 277.94 285.08 eigval : 287.75 289.42 293.01 295.19 307.72 328.70 eigval : 347.56 351.59 372.57 379.15 382.31 388.35 eigval : 389.42 395.72 404.40 418.73 434.38 452.75 eigval : 456.72 463.01 468.00 479.44 487.58 504.37 eigval : 510.76 547.64 584.23 587.53 599.24 607.58 eigval : 616.61 617.16 632.08 635.58 636.29 637.43 eigval : 644.12 654.17 675.19 695.26 701.29 703.73 eigval : 711.73 725.03 726.87 787.03 794.23 797.75 eigval : 798.32 814.85 832.18 842.79 849.42 853.35 eigval : 856.93 864.18 876.09 889.36 890.13 900.78 eigval : 904.40 905.67 910.76 925.51 930.47 934.69 eigval : 934.95 960.63 970.78 976.62 980.87 983.74 eigval : 1015.82 1024.73 1043.24 1046.31 1063.76 1073.54 eigval : 1083.81 1090.67 1094.30 1095.83 1103.92 1105.12 eigval : 1115.42 1116.36 1117.97 1125.89 1132.05 1133.76 eigval : 1148.42 1152.16 1170.14 1172.25 1175.35 1176.11 eigval : 1181.12 1195.02 1202.06 1205.71 1217.07 1220.02 eigval : 1226.12 1240.75 1245.24 1249.53 1250.48 1265.83 eigval : 1281.76 1284.00 1291.73 1316.76 1321.19 1322.56 eigval : 1324.92 1327.11 1328.89 1346.21 1376.69 1401.00 eigval : 1406.26 1411.72 1424.15 1432.19 1434.75 1439.33 eigval : 1440.00 1443.68 1445.89 1455.52 1458.53 1462.49 eigval : 1488.33 1514.63 1553.63 1558.86 1565.12 1569.91 eigval : 1573.97 1580.74 1594.00 1644.26 1646.75 1679.28 eigval : 1696.17 2688.73 2721.28 2896.51 2906.11 2915.28 eigval : 2923.04 2930.61 2950.71 2953.60 2954.05 2958.26 eigval : 2961.88 2965.15 2972.00 2978.37 3090.46 3091.78 eigval : 3096.95 3097.52 3097.92 3098.89 3098.95 3103.61 eigval : 3106.19 3107.99 3111.10 3122.73 3310.76 3323.27 reduced masses (amu) 1: 46.19 2: 40.34 3: 45.46 4: 41.47 5: 42.75 6: 37.64 7: 63.53 8: 55.40 9: 42.56 10: 37.22 11: 24.02 12: 46.00 13: 28.44 14: 25.50 15: 25.28 16: 23.20 17: 30.25 18: 22.07 19: 17.76 20: 24.84 21: 23.96 22: 26.01 23: 31.09 24: 13.95 25: 22.70 26: 25.58 27: 14.96 28: 20.05 29: 20.22 30: 25.47 31: 15.44 32: 17.74 33: 14.32 34: 13.46 35: 14.31 36: 14.69 37: 12.56 38: 36.35 39: 11.34 40: 14.62 41: 25.96 42: 18.28 43: 14.54 44: 20.90 45: 25.85 46: 23.04 47: 19.43 48: 24.22 49: 24.60 50: 28.87 51: 22.12 52: 29.55 53: 26.51 54: 5.24 55: 16.03 56: 19.29 57: 15.91 58: 11.88 59: 12.38 60: 9.76 61: 9.89 62: 10.89 63: 12.65 64: 10.86 65: 11.69 66: 11.21 67: 11.45 68: 11.38 69: 14.87 70: 11.75 71: 13.12 72: 13.68 73: 7.12 74: 10.74 75: 23.31 76: 14.08 77: 10.35 78: 12.77 79: 12.10 80: 12.16 81: 10.56 82: 10.80 83: 11.06 84: 12.38 85: 12.28 86: 13.16 87: 12.43 88: 5.09 89: 10.50 90: 10.76 91: 9.80 92: 11.38 93: 11.48 94: 5.92 95: 5.55 96: 5.23 97: 4.96 98: 12.02 99: 10.71 100: 5.00 101: 8.83 102: 5.60 103: 4.51 104: 3.59 105: 6.63 106: 3.36 107: 3.31 108: 8.16 109: 3.96 110: 3.94 111: 3.91 112: 3.69 113: 3.68 114: 6.06 115: 6.55 116: 9.52 117: 10.90 118: 10.64 119: 9.70 120: 9.81 121: 8.15 122: 8.87 123: 7.54 124: 8.34 125: 9.68 126: 8.60 127: 10.10 128: 6.47 129: 6.91 130: 8.69 131: 6.52 132: 6.58 133: 6.06 134: 4.96 135: 6.03 136: 5.75 137: 10.84 138: 8.61 139: 2.89 140: 3.65 141: 4.99 142: 2.21 143: 1.90 144: 3.09 145: 4.90 146: 7.78 147: 5.32 148: 5.53 149: 9.06 150: 4.27 151: 8.81 152: 6.53 153: 4.07 154: 4.09 155: 3.51 156: 5.11 157: 4.16 158: 3.97 159: 4.33 160: 11.99 161: 4.07 162: 11.88 163: 3.76 164: 11.93 165: 3.76 166: 9.45 167: 10.80 168: 9.43 169: 9.60 170: 9.48 171: 1.93 172: 9.14 173: 9.30 174: 2.90 175: 8.80 176: 2.60 177: 3.35 178: 9.11 179: 2.84 180: 1.98 181: 2.56 182: 12.21 183: 11.60 184: 11.64 185: 11.65 186: 11.61 187: 11.66 188: 11.64 189: 12.81 190: 13.27 191: 13.44 192: 12.96 193: 13.38 194: 1.69 195: 1.70 196: 1.80 197: 1.85 198: 1.99 199: 1.79 200: 1.50 201: 1.61 202: 1.70 203: 1.74 204: 1.86 205: 1.84 206: 1.72 207: 1.65 208: 1.71 209: 1.84 210: 1.78 211: 1.84 212: 1.83 213: 1.78 214: 1.79 215: 1.84 216: 1.84 217: 1.90 218: 1.88 219: 1.91 220: 1.86 221: 1.58 222: 2.00 IR intensities (km·mol⁻¹) 1: 1.09 2: 0.64 3: 1.75 4: 1.10 5: 0.19 6: 4.21 7: 0.36 8: 0.57 9: 1.31 10: 1.91 11: 1.12 12: 0.55 13: 1.54 14: 0.85 15: 3.70 16: 0.76 17: 7.58 18: 4.07 19: 2.44 20: 1.16 21: 11.37 22: 9.17 23: 7.67 24: 2.42 25: 1.62 26: 0.63 27: 1.51 28: 3.34 29: 8.65 30: 5.85 31: 3.12 32: 0.66 33: 3.67 34: 0.54 35: 1.66 36: 6.82 37: 4.35 38: 9.17 39: 1.14 40: 3.75 41: 2.00 42: 2.02 43: 2.84 44: 4.86 45: 7.41 46: 6.45 47: 6.26 48: 4.72 49: 7.65 50: 4.65 51: 1.11 52: 11.70 53: 11.17 54: 65.02 55: 7.96 56: 47.92 57: 31.75 58: 5.72 59: 6.69 60: 1.65 61: 1.03 62: 14.77 63: 2.56 64: 55.09 65: 4.14 66: 9.18 67: 5.11 68: 4.63 69: 8.76 70: 2.23 71: 3.63 72: 13.96 73: 99.13 74: 1.95 75:115.47 76: 35.93 77: 9.91 78: 15.52 79: 6.95 80: 6.17 81: 1.86 82: 4.16 83: 9.76 84: 5.31 85: 33.04 86: 18.57 87: 24.78 88:177.79 89: 21.10 90: 56.26 91: 64.68 92: 11.16 93:138.88 94: 36.71 95: 11.19 96: 18.55 97: 18.48 98: 10.87 99: 10.52 100: 41.18 101: 30.41 102: 24.56 103: 4.65 104: 0.38 105: 16.08 106: 0.13 107: 1.19 108: 97.91 109: 1.33 110: 2.30 111: 1.41 112: 0.49 113: 1.72 114: 33.03 115: 49.92 116: 68.95 117: 17.27 118: 23.85 119: 7.58 120: 9.75 121: 95.53 122: 52.65 123: 14.14 124:129.59 125: 24.34 126: 85.59 127: 15.22 128: 17.62 129: 12.89 130: 41.35 131: 19.68 132: 19.63 133: 26.83 134: 18.07 135: 52.65 136: 41.76 137: 41.74 138: 62.62 139: 34.15 140: 71.04 141: 18.84 142:104.57 143: 34.19 144: 27.30 145: 11.58 146:216.75 147: 11.36 148:121.23 149:700.75 150:171.97 151:635.89 152: 17.73 153: 40.43 154: 88.67 155: 10.01 156: 99.59 157: 16.31 158: 5.12 159: 20.01 160: 0.29 161: 1.57 162: 0.13 163: 9.74 164: 0.63 165: 6.31 166:121.78 167: 44.34 168: 16.13 169: 83.58 170: 10.64 171: 21.52 172:175.06 173: 55.21 174: 57.94 175: 24.60 176: 85.00 177:121.61 178:233.60 179: 98.72 180: 28.90 181:184.98 182:387.16 183: 42.55 184: 21.42 185: 20.29 186: 4.94 187: 71.93 188: 3.68 189:****** 190:366.23 191:332.71 192:****** 193:493.02 194: 50.83 195:104.45 196: 9.32 197: 7.06 198: 1.18 199: 0.32 200: 2.32 201: 1.98 202: 2.48 203: 1.40 204: 2.00 205: 2.55 206: 12.82 207: 3.63 208: 1.18 209: 5.51 210: 3.77 211: 7.07 212: 19.39 213: 0.65 214: 5.04 215: 7.11 216: 9.61 217: 20.79 218: 3.12 219: 7.03 220: 3.51 221:160.39 222: 16.26 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 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 216 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.69 -2.97907 ( 0.00%) -1.82856 (100.00%) -1.82859 2 6.82 -2.61499 ( 0.03%) -1.64655 ( 99.97%) -1.64689 3 9.60 -2.41254 ( 0.14%) -1.54532 ( 99.86%) -1.54650 4 12.38 -2.26226 ( 0.37%) -1.47018 ( 99.63%) -1.47314 5 19.91 -1.98055 ( 2.45%) -1.32926 ( 97.55%) -1.34525 6 28.15 -1.77561 ( 9.13%) -1.22668 ( 90.87%) -1.27682 7 29.58 -1.74644 ( 10.91%) -1.21207 ( 89.09%) -1.27037 8 35.51 -1.63839 ( 20.28%) -1.15794 ( 79.72%) -1.25536 9 39.01 -1.58287 ( 27.03%) -1.13011 ( 72.97%) -1.25247 10 43.71 -1.51556 ( 36.88%) -1.09634 ( 63.12%) -1.25095 11 45.29 -1.49465 ( 40.24%) -1.08585 ( 59.76%) -1.25033 12 54.00 -1.39094 ( 57.64%) -1.03374 ( 42.36%) -1.23962 13 61.19 -1.31737 ( 69.16%) -0.99672 ( 30.84%) -1.21849 14 63.25 -1.29788 ( 71.92%) -0.98690 ( 28.08%) -1.21055 15 78.25 -1.17303 ( 85.71%) -0.92387 ( 14.29%) -1.13742 16 85.59 -1.12056 ( 89.57%) -0.89729 ( 10.43%) -1.09727 17 97.76 -1.04306 ( 93.60%) -0.85791 ( 6.40%) -1.03121 18 106.73 -0.99209 ( 95.41%) -0.83191 ( 4.59%) -0.98473 19 118.11 -0.93351 ( 96.89%) -0.80189 ( 3.11%) -0.92941 20 123.35 -0.90854 ( 97.37%) -0.78905 ( 2.63%) -0.90540 21 127.39 -0.89002 ( 97.68%) -0.77950 ( 2.32%) -0.88746 22 135.89 -0.85298 ( 98.20%) -0.76036 ( 1.80%) -0.85132 23 143.11 -0.82347 ( 98.53%) -0.74503 ( 1.47%) -0.82232 24 152.30 -0.78810 ( 98.85%) -0.72659 ( 1.15%) -0.78740 25 164.47 -0.74471 ( 99.15%) -0.70382 ( 0.85%) -0.74437 26 165.92 -0.73977 ( 99.18%) -0.70121 ( 0.82%) -0.73946 27 169.08 -0.72919 ( 99.24%) -0.69563 ( 0.76%) -0.72893 28 179.89 -0.69456 ( 99.41%) -0.67726 ( 0.59%) -0.69446 29 181.76 -0.68879 ( 99.43%) -0.67419 ( 0.57%) -0.68871 30 187.57 -0.67136 ( 99.50%) -0.66488 ( 0.50%) -0.67132 31 200.38 -0.63493 ( 99.61%) -0.64530 ( 0.39%) -0.63497 32 211.06 -0.60658 ( 99.69%) -0.62992 ( 0.31%) -0.60665 33 219.40 -0.58557 ( 99.73%) -0.61844 ( 0.27%) -0.58566 34 224.57 -0.57302 ( 99.75%) -0.61154 ( 0.25%) -0.57311 35 243.17 -0.53057 ( 99.82%) -0.58797 ( 0.18%) -0.53067 36 252.16 -0.51145 ( 99.85%) -0.57721 ( 0.15%) -0.51155 37 256.42 -0.50268 ( 99.86%) -0.57225 ( 0.14%) -0.50278 38 261.81 -0.49186 ( 99.87%) -0.56610 ( 0.13%) -0.49195 39 269.29 -0.47727 ( 99.88%) -0.55775 ( 0.12%) -0.47737 40 275.00 -0.46648 ( 99.89%) -0.55153 ( 0.11%) -0.46657 41 277.94 -0.46104 ( 99.90%) -0.54839 ( 0.10%) -0.46113 42 285.08 -0.44811 ( 99.91%) -0.54086 ( 0.09%) -0.44820 43 287.75 -0.44339 ( 99.91%) -0.53810 ( 0.09%) -0.44348 44 289.42 -0.44047 ( 99.91%) -0.53639 ( 0.09%) -0.44055 45 293.01 -0.43427 ( 99.92%) -0.53274 ( 0.08%) -0.43435 46 295.19 -0.43054 ( 99.92%) -0.53054 ( 0.08%) -0.43062 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.122E+24 26413.177 150.644 170.641 ROT 0.128E+09 888.752 2.981 40.073 INT 0.156E+32 27301.930 153.625 210.713 TR 0.255E+29 1481.254 4.968 46.197 TOT 28783.1836 158.5931 256.9105 1074.9134 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.458689E-01 0.581448E+00 0.122066E+00 0.459381E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -128.334200697070 Eh :: ::.................................................:: :: total energy -128.793582016038 Eh :: :: zero point energy 0.535578846843 Eh :: :: G(RRHO) w/o ZPVE -0.076197527876 Eh :: :: G(RRHO) contrib. 0.459381318968 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -128.793582016038 Eh | | TOTAL ENTHALPY -128.212134246431 Eh | | TOTAL FREE ENERGY -128.334200697070 Eh | | GRADIENT NORM 0.000550804703 Eh/α | | HOMO-LUMO GAP 0.807911144503 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:17.427 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 18.119 sec * cpu-time: 0 d, 0 h, 3 min, 30.646 sec * ratio c/w: 11.625 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.335 sec * cpu-time: 0 d, 0 h, 0 min, 3.650 sec * ratio c/w: 10.901 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.992 sec * cpu-time: 0 d, 0 h, 0 min, 59.522 sec * ratio c/w: 11.923 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 12.481 sec * cpu-time: 0 d, 0 h, 2 min, 24.945 sec * ratio c/w: 11.613 speedup