----------------------------------------------------------- | ===================== | | 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 09:50:12.798 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111122222 # atoms in fragment 1/2: 118 6 fragment masses (1/2) : 694.99 32.05 CMA distance (Bohr) : 5.329 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 268 : : # atomic orbitals 267 : : # shells 171 : : # electrons 269 : : 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 -144.5558846 -0.144556E+03 0.896E-05 0.81 0.0 T 2 -144.5558846 0.129546E-09 0.181E-04 0.81 49.6 T 3 -144.5558846 -0.256819E-09 0.282E-05 0.81 318.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7399531 -20.1351 ... ... ... ... 129 2.0000 -0.4054028 -11.0316 130 2.0000 -0.3907791 -10.6336 131 2.0000 -0.3790493 -10.3145 132 2.0000 -0.3690390 -10.0421 133 2.0000 -0.3551506 -9.6641 134 2.0000 -0.3481201 -9.4728 135 1.0000 -0.2827003 -7.6927 (HOMO) 136 0.0000 -0.2529545 -6.8832 (LUMO) 137 -0.2216654 -6.0318 138 -0.1842729 -5.0143 139 -0.1279252 -3.4810 140 -0.0780405 -2.1236 ... ... ... 267 1.7175048 46.7357 ------------------------------------------------------------- HL-Gap 0.0297458 Eh 0.8094 eV Fermi-level -0.2916188 Eh -7.9354 eV SCC (total) 0 d, 0 h, 0 min, 0.245 sec SCC setup ... 0 min, 0.005 sec ( 1.854%) Dispersion ... 0 min, 0.003 sec ( 1.109%) classical contributions ... 0 min, 0.000 sec ( 0.189%) integral evaluation ... 0 min, 0.025 sec ( 10.047%) iterations ... 0 min, 0.124 sec ( 50.871%) molecular gradient ... 0 min, 0.086 sec ( 35.209%) printout ... 0 min, 0.002 sec ( 0.700%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.759445709384 Eh :: :: total w/o Gsasa/hb -142.721774953841 Eh :: :: gradient norm 0.083315805242 Eh/a0 :: :: HOMO-LUMO gap 0.809423872457 eV :: ::.................................................:: :: SCC energy -144.555884581807 Eh :: :: -> isotropic ES 0.151314765863 Eh :: :: -> anisotropic ES 0.035154806035 Eh :: :: -> anisotropic XC 0.089724851806 Eh :: :: -> dispersion -0.152941423713 Eh :: :: -> Gsolv -0.079411758615 Eh :: :: -> Gelec -0.041741003072 Eh :: :: -> Gsasa -0.042194635415 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.786826190854 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999662679 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 372 : : ANC micro-cycles 20 : : degrees of freedom 366 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2811001360154291E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012828 0.012843 0.012871 0.012941 0.013055 0.013147 0.013223 0.013303 0.013394 0.013410 0.013543 Highest eigenvalues 1.345988 1.356993 1.373345 1.391241 1.409302 1.609674 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -144.5558846 -0.144556E+03 0.268E-05 0.81 0.0 T 2 -144.5558846 0.251248E-10 0.396E-05 0.81 226.8 T 3 -144.5558846 -0.507328E-10 0.131E-05 0.81 687.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -142.7594457 Eh change -0.1540457E-10 Eh gradient norm : 0.0833157 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3462518 α lambda -0.1522084E-01 maximum displ.: 0.1136880 α in ANC's #150, #233, #86, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.6334292 -0.144633E+03 0.141E-01 0.82 0.0 T 2 -144.6334789 -0.496615E-04 0.162E-01 0.81 1.0 T 3 -144.6335759 -0.970298E-04 0.793E-02 0.82 1.0 T 4 -144.6335848 -0.887729E-05 0.341E-02 0.81 1.0 T 5 -144.6335927 -0.789467E-05 0.211E-02 0.82 1.0 T 6 -144.6335953 -0.263541E-05 0.674E-03 0.82 1.3 T 7 -144.6335957 -0.372852E-06 0.409E-03 0.82 2.2 T 8 -144.6335958 -0.129029E-06 0.215E-03 0.82 4.2 T 9 -144.6335959 -0.375357E-07 0.101E-03 0.82 8.9 T 10 -144.6335959 -0.468434E-07 0.460E-04 0.82 19.5 T 11 -144.6335959 -0.204830E-08 0.180E-04 0.82 50.0 T SCC iter. ... 0 min, 0.306 sec gradient ... 0 min, 0.065 sec * total energy : -142.7696823 Eh change -0.1023661E-01 Eh gradient norm : 0.0335696 Eh/α predicted -0.8524132E-02 ( -16.73%) displ. norm : 0.3126434 α lambda -0.4370184E-02 maximum displ.: 0.0923842 α in ANC's #18, #87, #86, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.6759108 -0.144676E+03 0.875E-02 0.82 0.0 T 2 -144.6759164 -0.561035E-05 0.113E-01 0.82 1.0 T 3 -144.6759744 -0.579925E-04 0.420E-02 0.82 1.0 T 4 -144.6759731 0.125276E-05 0.299E-02 0.82 1.0 T 5 -144.6759795 -0.636431E-05 0.126E-02 0.82 1.0 T 6 -144.6759803 -0.836044E-06 0.391E-03 0.82 2.3 T 7 -144.6759805 -0.219898E-06 0.229E-03 0.82 3.9 T 8 -144.6759806 -0.465845E-07 0.108E-03 0.82 8.4 T 9 -144.6759806 0.152875E-08 0.606E-04 0.82 14.8 T 10 -144.6759806 -0.193888E-07 0.228E-04 0.82 39.4 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.065 sec * total energy : -142.7722894 Eh change -0.2607113E-02 Eh gradient norm : 0.0091189 Eh/α predicted -0.2401639E-02 ( -7.88%) displ. norm : 0.2513154 α lambda -0.9200891E-03 maximum displ.: 0.1008117 α in ANC's #18, #1, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.6799376 -0.144680E+03 0.422E-02 0.82 0.0 T 2 -144.6799231 0.144991E-04 0.712E-02 0.82 1.0 T 3 -144.6799504 -0.272803E-04 0.144E-02 0.82 1.0 T 4 -144.6799479 0.252167E-05 0.155E-02 0.82 1.0 T 5 -144.6799512 -0.329480E-05 0.312E-03 0.83 2.9 T 6 -144.6799510 0.180172E-06 0.227E-03 0.82 4.0 T 7 -144.6799512 -0.250635E-06 0.100E-03 0.82 9.0 T 8 -144.6799512 0.883642E-08 0.695E-04 0.83 12.9 T 9 -144.6799512 -0.170608E-07 0.282E-04 0.82 31.8 T SCC iter. ... 0 min, 0.343 sec gradient ... 0 min, 0.071 sec * total energy : -142.7730120 Eh change -0.7225549E-03 Eh gradient norm : 0.0079042 Eh/α predicted -0.4891228E-03 ( -32.31%) displ. norm : 0.4518173 α lambda -0.1164878E-02 maximum displ.: 0.1955466 α in ANC's #18, #16, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.6781089 -0.144678E+03 0.650E-02 0.84 0.0 T 2 -144.6780593 0.496193E-04 0.115E-01 0.85 1.0 T 3 -144.6781423 -0.829922E-04 0.226E-02 0.84 1.0 T 4 -144.6781376 0.471809E-05 0.272E-02 0.84 1.0 T 5 -144.6781441 -0.655963E-05 0.597E-03 0.84 1.5 T 6 -144.6781444 -0.241345E-06 0.349E-03 0.84 2.6 T 7 -144.6781446 -0.190533E-06 0.219E-03 0.84 4.1 T 8 -144.6781446 -0.368342E-07 0.871E-04 0.84 10.3 T 9 -144.6781446 -0.316268E-08 0.500E-04 0.84 18.0 T SCC iter. ... 0 min, 0.310 sec gradient ... 0 min, 0.089 sec * total energy : -142.7738654 Eh change -0.8534342E-03 Eh gradient norm : 0.0089060 Eh/α predicted -0.7013442E-03 ( -17.82%) displ. norm : 0.4509759 α lambda -0.8186285E-03 maximum displ.: 0.1820945 α in ANC's #18, #16, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.6748245 -0.144675E+03 0.573E-02 0.85 0.0 T 2 -144.6747969 0.275924E-04 0.916E-02 0.86 1.0 T 3 -144.6748493 -0.524020E-04 0.222E-02 0.85 1.0 T 4 -144.6748463 0.301407E-05 0.252E-02 0.85 1.0 T 5 -144.6748512 -0.489919E-05 0.467E-03 0.85 1.9 T 6 -144.6748514 -0.226708E-06 0.240E-03 0.85 3.7 T 7 -144.6748515 -0.553667E-07 0.224E-03 0.85 4.0 T 8 -144.6748515 -0.403112E-07 0.700E-04 0.85 12.8 T 9 -144.6748515 0.238964E-08 0.467E-04 0.85 19.2 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.063 sec * total energy : -142.7744773 Eh change -0.6118602E-03 Eh gradient norm : 0.0087841 Eh/α predicted -0.4925619E-03 ( -19.50%) displ. norm : 0.4782775 α lambda -0.7281933E-03 maximum displ.: 0.1888597 α in ANC's #18, #16, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.6728267 -0.144673E+03 0.591E-02 0.87 0.0 T 2 -144.6727947 0.320695E-04 0.104E-01 0.88 1.0 T 3 -144.6728558 -0.611826E-04 0.216E-02 0.88 1.0 T 4 -144.6728543 0.154365E-05 0.219E-02 0.87 1.0 T 5 -144.6728572 -0.291427E-05 0.841E-03 0.88 1.1 T 6 -144.6728580 -0.786626E-06 0.285E-03 0.88 3.2 T 7 -144.6728581 -0.430692E-07 0.221E-03 0.88 4.1 T 8 -144.6728581 -0.260698E-07 0.677E-04 0.88 13.3 T 9 -144.6728581 -0.409079E-08 0.319E-04 0.88 28.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.063 sec * total energy : -142.7750005 Eh change -0.5231740E-03 Eh gradient norm : 0.0083126 Eh/α predicted -0.4473902E-03 ( -14.49%) displ. norm : 0.4222094 α lambda -0.6118283E-03 maximum displ.: 0.1715092 α in ANC's #9, #7, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.6748491 -0.144675E+03 0.384E-02 0.88 0.0 T 2 -144.6748491 0.285019E-08 0.458E-02 0.89 1.0 T 3 -144.6748606 -0.114782E-04 0.220E-02 0.89 1.0 T 4 -144.6748616 -0.105183E-05 0.115E-02 0.89 1.0 T 5 -144.6748628 -0.112371E-05 0.635E-03 0.89 1.4 T 6 -144.6748630 -0.189979E-06 0.153E-03 0.89 5.9 T 7 -144.6748630 -0.233190E-07 0.146E-03 0.89 6.1 T 8 -144.6748630 -0.201217E-07 0.544E-04 0.89 16.5 T 9 -144.6748630 0.111879E-08 0.242E-04 0.89 37.1 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.069 sec * total energy : -142.7754344 Eh change -0.4339489E-03 Eh gradient norm : 0.0062394 Eh/α predicted -0.3604525E-03 ( -16.94%) displ. norm : 0.4098589 α lambda -0.4393807E-03 maximum displ.: 0.1730138 α in ANC's #7, #9, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.6778633 -0.144678E+03 0.324E-02 0.91 0.0 T 2 -144.6778634 -0.120863E-06 0.372E-02 0.91 1.0 T 3 -144.6778736 -0.101605E-04 0.198E-02 0.91 1.0 T 4 -144.6778717 0.184340E-05 0.975E-03 0.91 1.0 T 5 -144.6778749 -0.319576E-05 0.666E-03 0.91 1.3 T 6 -144.6778753 -0.376381E-06 0.165E-03 0.91 5.5 T 7 -144.6778753 0.278916E-07 0.147E-03 0.91 6.1 T 8 -144.6778754 -0.100433E-06 0.372E-04 0.91 24.2 T 9 -144.6778754 -0.133883E-08 0.268E-04 0.91 33.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.070 sec * total energy : -142.7757657 Eh change -0.3313096E-03 Eh gradient norm : 0.0059512 Eh/α predicted -0.2566033E-03 ( -22.55%) displ. norm : 0.4167934 α lambda -0.3727402E-03 maximum displ.: 0.1865031 α in ANC's #7, #9, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.6805790 -0.144681E+03 0.293E-02 0.93 0.0 T 2 -144.6805805 -0.150146E-05 0.261E-02 0.93 1.0 T 3 -144.6805830 -0.250627E-05 0.217E-02 0.93 1.0 T 4 -144.6805839 -0.878387E-06 0.766E-03 0.93 1.2 T 5 -144.6805854 -0.144308E-05 0.350E-03 0.93 2.6 T 6 -144.6805857 -0.335689E-06 0.151E-03 0.93 6.0 T 7 -144.6805856 0.577414E-07 0.139E-03 0.93 6.5 T 8 -144.6805857 -0.746017E-07 0.273E-04 0.93 32.9 T 9 -144.6805857 -0.158593E-09 0.210E-04 0.93 42.8 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.066 sec * total energy : -142.7760464 Eh change -0.2806952E-03 Eh gradient norm : 0.0054979 Eh/α predicted -0.2187467E-03 ( -22.07%) displ. norm : 0.4014127 α lambda -0.2866921E-03 maximum displ.: 0.1853490 α in ANC's #7, #9, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.6812531 -0.144681E+03 0.277E-02 0.95 0.0 T 2 -144.6812537 -0.591853E-06 0.274E-02 0.96 1.0 T 3 -144.6812570 -0.336528E-05 0.178E-02 0.96 1.0 T 4 -144.6812572 -0.132517E-06 0.848E-03 0.96 1.1 T 5 -144.6812583 -0.113030E-05 0.386E-03 0.96 2.3 T 6 -144.6812585 -0.194455E-06 0.105E-03 0.96 8.5 T 7 -144.6812585 0.433773E-07 0.121E-03 0.96 7.4 T 8 -144.6812585 -0.570411E-07 0.344E-04 0.96 26.1 T 9 -144.6812585 -0.248576E-09 0.202E-04 0.96 44.5 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.067 sec * total energy : -142.7762604 Eh change -0.2140336E-03 Eh gradient norm : 0.0044965 Eh/α predicted -0.1664455E-03 ( -22.23%) displ. norm : 0.3364420 α lambda -0.2249315E-03 maximum displ.: 0.1611646 α in ANC's #7, #9, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.6821162 -0.144682E+03 0.253E-02 0.98 0.0 T 2 -144.6821140 0.225130E-05 0.341E-02 0.98 1.0 T 3 -144.6821194 -0.541775E-05 0.125E-02 0.98 1.0 T 4 -144.6821195 -0.120995E-06 0.534E-03 0.98 1.7 T 5 -144.6821199 -0.338453E-06 0.273E-03 0.98 3.3 T 6 -144.6821199 -0.542975E-07 0.912E-04 0.98 9.8 T 7 -144.6821199 -0.414303E-08 0.734E-04 0.98 12.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.067 sec * total energy : -142.7764167 Eh change -0.1562795E-03 Eh gradient norm : 0.0033816 Eh/α predicted -0.1252001E-03 ( -19.89%) displ. norm : 0.3588057 α lambda -0.1639965E-03 maximum displ.: 0.1733087 α in ANC's #7, #9, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.6789577 -0.144679E+03 0.271E-02 1.00 0.0 T 2 -144.6789544 0.332103E-05 0.347E-02 1.01 1.0 T 3 -144.6789616 -0.722428E-05 0.132E-02 1.00 1.0 T 4 -144.6789611 0.544669E-06 0.115E-02 1.00 1.0 T 5 -144.6789621 -0.107806E-05 0.268E-03 1.00 3.4 T 6 -144.6789622 -0.766466E-07 0.101E-03 1.00 8.9 T 7 -144.6789622 0.533771E-08 0.116E-03 1.00 7.8 T 8 -144.6789622 -0.289552E-07 0.338E-04 1.00 26.6 T 9 -144.6789622 0.382897E-09 0.200E-04 1.00 44.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.064 sec * total energy : -142.7764963 Eh change -0.7954688E-04 Eh gradient norm : 0.0045588 Eh/α predicted -0.9255759E-04 ( 16.36%) displ. norm : 0.1675734 α lambda -0.1438498E-03 maximum displ.: 0.0567293 α in ANC's #20, #3, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.6811985 -0.144681E+03 0.185E-02 1.00 0.0 T 2 -144.6811958 0.272638E-05 0.289E-02 1.00 1.0 T 3 -144.6812008 -0.499953E-05 0.773E-03 1.00 1.2 T 4 -144.6812002 0.646060E-06 0.484E-03 1.00 1.9 T 5 -144.6812009 -0.793135E-06 0.194E-03 1.00 4.6 T 6 -144.6812010 -0.184344E-07 0.893E-04 1.00 10.1 T 7 -144.6812010 -0.188569E-07 0.507E-04 1.00 17.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.064 sec * total energy : -142.7765712 Eh change -0.7493488E-04 Eh gradient norm : 0.0037236 Eh/α predicted -0.7394843E-04 ( -1.32%) displ. norm : 0.0805165 α lambda -0.5728578E-04 maximum displ.: 0.0329870 α in ANC's #7, #3, #21, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.6809992 -0.144681E+03 0.878E-03 1.00 0.0 T 2 -144.6809988 0.389623E-06 0.140E-02 1.00 1.0 T 3 -144.6809995 -0.770819E-06 0.353E-03 1.00 2.5 T 4 -144.6809995 0.158772E-07 0.183E-03 1.00 4.9 T 5 -144.6809996 -0.333199E-07 0.114E-03 1.00 7.9 T 6 -144.6809996 -0.939119E-08 0.279E-04 1.00 32.2 T 7 -144.6809996 0.104308E-10 0.222E-04 1.00 40.4 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.065 sec * total energy : -142.7766182 Eh change -0.4702830E-04 Eh gradient norm : 0.0025137 Eh/α predicted -0.2883308E-04 ( -38.69%) displ. norm : 0.2296047 α lambda -0.1292279E-03 maximum displ.: 0.0871330 α in ANC's #21, #7, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.6809595 -0.144681E+03 0.240E-02 1.00 0.0 T 2 -144.6809559 0.359142E-05 0.389E-02 1.00 1.0 T 3 -144.6809620 -0.611047E-05 0.958E-03 1.00 1.0 T 4 -144.6809617 0.314844E-06 0.508E-03 1.00 1.8 T 5 -144.6809621 -0.422926E-06 0.300E-03 1.00 3.0 T 6 -144.6809622 -0.765788E-07 0.596E-04 1.00 15.1 T 7 -144.6809622 -0.415145E-08 0.547E-04 1.00 16.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.096 sec * total energy : -142.7766864 Eh change -0.6821325E-04 Eh gradient norm : 0.0029474 Eh/α predicted -0.6802222E-04 ( -0.28%) displ. norm : 0.1159587 α lambda -0.4313275E-04 maximum displ.: 0.0574358 α in ANC's #7, #3, #21, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.6807417 -0.144681E+03 0.955E-03 1.00 0.0 T 2 -144.6807411 0.515723E-06 0.132E-02 1.00 1.0 T 3 -144.6807419 -0.795337E-06 0.475E-03 1.00 1.9 T 4 -144.6807420 -0.169246E-07 0.209E-03 1.00 4.3 T 5 -144.6807420 -0.381496E-07 0.667E-04 1.00 13.5 T 6 -144.6807420 -0.130859E-08 0.256E-04 1.00 35.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.073 sec * total energy : -142.7767164 Eh change -0.2998991E-04 Eh gradient norm : 0.0022018 Eh/α predicted -0.2185714E-04 ( -27.12%) displ. norm : 0.1756693 α lambda -0.5073381E-04 maximum displ.: 0.0894383 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.6809104 -0.144681E+03 0.121E-02 1.00 0.0 T 2 -144.6809096 0.773800E-06 0.150E-02 1.00 1.0 T 3 -144.6809108 -0.113559E-05 0.673E-03 1.00 1.3 T 4 -144.6809107 0.103914E-06 0.413E-03 1.00 2.2 T 5 -144.6809109 -0.221652E-06 0.850E-04 1.00 10.6 T 6 -144.6809109 -0.527183E-08 0.391E-04 1.00 23.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.075 sec * total energy : -142.7767558 Eh change -0.3935077E-04 Eh gradient norm : 0.0017594 Eh/α predicted -0.2615192E-04 ( -33.54%) displ. norm : 0.3273547 α lambda -0.5844313E-04 maximum displ.: 0.1615376 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.6813141 -0.144681E+03 0.239E-02 1.00 0.0 T 2 -144.6813112 0.285332E-05 0.302E-02 1.01 1.0 T 3 -144.6813160 -0.479697E-05 0.128E-02 1.01 1.0 T 4 -144.6813155 0.537457E-06 0.958E-03 1.01 1.0 T 5 -144.6813164 -0.953957E-06 0.210E-03 1.01 4.3 T 6 -144.6813165 -0.418376E-07 0.744E-04 1.01 12.1 T 7 -144.6813165 -0.496868E-08 0.637E-04 1.01 14.1 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.091 sec * total energy : -142.7768022 Eh change -0.4644414E-04 Eh gradient norm : 0.0021433 Eh/α predicted -0.3061775E-04 ( -34.08%) displ. norm : 0.0691587 α lambda -0.1987543E-04 maximum displ.: 0.0355225 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.6812991 -0.144681E+03 0.607E-03 1.01 0.0 T 2 -144.6812989 0.227789E-06 0.898E-03 1.01 1.0 T 3 -144.6812993 -0.362739E-06 0.260E-03 1.01 3.5 T 4 -144.6812993 0.159617E-07 0.229E-03 1.01 3.9 T 5 -144.6812993 -0.307399E-07 0.520E-04 1.01 17.3 T 6 -144.6812993 -0.242676E-08 0.213E-04 1.01 42.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.074 sec * total energy : -142.7768199 Eh change -0.1772135E-04 Eh gradient norm : 0.0016093 Eh/α predicted -0.9989990E-05 ( -43.63%) displ. norm : 0.3580678 α lambda -0.6953628E-04 maximum displ.: 0.1537374 α in ANC's #3, #7, #12, ... * RMSD in coord.: 0.4005886 α energy gain -0.1737424E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9657780510830924E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010009 0.010076 0.010187 0.010229 0.010257 0.010415 0.010534 0.010597 0.010623 0.010681 0.010977 Highest eigenvalues 1.409704 1.422695 1.442238 1.456182 1.462028 1.704871 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.6813988 -0.144681E+03 0.312E-02 1.01 0.0 T 2 -144.6813935 0.537839E-05 0.438E-02 1.01 1.0 T 3 -144.6814019 -0.847895E-05 0.145E-02 1.01 1.0 T 4 -144.6814017 0.289048E-06 0.117E-02 1.01 1.0 T 5 -144.6814024 -0.736381E-06 0.269E-03 1.01 3.3 T 6 -144.6814025 -0.680059E-07 0.104E-03 1.01 8.6 T 7 -144.6814025 -0.980918E-09 0.987E-04 1.01 9.1 T 8 -144.6814025 -0.680291E-08 0.240E-04 1.01 37.4 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.075 sec * total energy : -142.7768605 Eh change -0.4058537E-04 Eh gradient norm : 0.0024551 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0306794 α lambda -0.6214091E-05 maximum displ.: 0.0076501 α in ANC's #29, #10, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.6813233 -0.144681E+03 0.504E-03 1.01 0.0 T 2 -144.6813233 0.106598E-08 0.622E-03 1.01 1.4 T 3 -144.6813234 -0.124082E-06 0.251E-03 1.01 3.6 T 4 -144.6813234 0.120281E-07 0.147E-03 1.01 6.1 T 5 -144.6813234 -0.293477E-07 0.762E-04 1.01 11.8 T 6 -144.6813234 -0.317692E-08 0.167E-04 1.01 53.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.087 sec * total energy : -142.7768793 Eh change -0.1878842E-04 Eh gradient norm : 0.0010442 Eh/α predicted -0.1196690E-04 ( -36.31%) displ. norm : 0.1019384 α lambda -0.2621498E-04 maximum displ.: 0.0289431 α in ANC's #10, #7, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.6813919 -0.144681E+03 0.122E-02 1.01 0.0 T 2 -144.6813918 0.972981E-07 0.158E-02 1.01 1.0 T 3 -144.6813928 -0.975565E-06 0.578E-03 1.01 1.6 T 4 -144.6813927 0.822024E-07 0.387E-03 1.01 2.3 T 5 -144.6813929 -0.182659E-06 0.207E-03 1.01 4.3 T 6 -144.6813929 -0.262057E-07 0.368E-04 1.01 24.4 T 7 -144.6813929 0.138442E-09 0.247E-04 1.01 36.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.084 sec * total energy : -142.7768980 Eh change -0.1871956E-04 Eh gradient norm : 0.0019288 Eh/α predicted -0.1388152E-04 ( -25.84%) displ. norm : 0.0407273 α lambda -0.8352321E-05 maximum displ.: 0.0146147 α in ANC's #10, #7, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.6814447 -0.144681E+03 0.468E-03 1.01 0.0 T 2 -144.6814446 0.487007E-07 0.584E-03 1.01 1.5 T 3 -144.6814448 -0.137935E-06 0.255E-03 1.01 3.5 T 4 -144.6814448 0.869790E-09 0.124E-03 1.01 7.2 T 5 -144.6814448 -0.155216E-07 0.660E-04 1.01 13.6 T 6 -144.6814448 -0.337522E-08 0.169E-04 1.01 53.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.085 sec * total energy : -142.7769088 Eh change -0.1071917E-04 Eh gradient norm : 0.0012484 Eh/α predicted -0.4477835E-05 ( -58.23%) displ. norm : 0.1561181 α lambda -0.2541129E-04 maximum displ.: 0.0572483 α in ANC's #10, #7, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.6811821 -0.144681E+03 0.133E-02 1.01 0.0 T 2 -144.6811818 0.309979E-06 0.125E-02 1.01 1.0 T 3 -144.6811823 -0.557130E-06 0.907E-03 1.01 1.0 T 4 -144.6811823 -0.125838E-07 0.346E-03 1.01 2.6 T 5 -144.6811827 -0.333682E-06 0.918E-04 1.01 9.8 T 6 -144.6811827 -0.107430E-07 0.554E-04 1.01 16.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.062 sec * total energy : -142.7769260 Eh change -0.1725173E-04 Eh gradient norm : 0.0015571 Eh/α predicted -0.1294431E-04 ( -24.97%) displ. norm : 0.0889762 α lambda -0.1134644E-04 maximum displ.: 0.0343198 α in ANC's #10, #6, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.6809522 -0.144681E+03 0.850E-03 1.01 0.0 T 2 -144.6809521 0.110653E-06 0.101E-02 1.01 1.0 T 3 -144.6809525 -0.375100E-06 0.469E-03 1.01 1.9 T 4 -144.6809525 -0.858057E-08 0.198E-03 1.01 4.5 T 5 -144.6809525 -0.425775E-07 0.941E-04 1.01 9.5 T 6 -144.6809525 -0.625798E-08 0.356E-04 1.01 25.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.089 sec * total energy : -142.7769376 Eh change -0.1156638E-04 Eh gradient norm : 0.0010121 Eh/α predicted -0.5695297E-05 ( -50.76%) displ. norm : 0.1048471 α lambda -0.1002903E-04 maximum displ.: 0.0411279 α in ANC's #10, #6, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.6812187 -0.144681E+03 0.782E-03 1.01 0.0 T 2 -144.6812186 0.966864E-07 0.847E-03 1.01 1.1 T 3 -144.6812188 -0.211130E-06 0.434E-03 1.01 2.1 T 4 -144.6812189 -0.233567E-07 0.189E-03 1.01 4.7 T 5 -144.6812189 -0.263010E-07 0.682E-04 1.01 13.2 T 6 -144.6812189 -0.356974E-08 0.200E-04 1.01 44.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.064 sec * total energy : -142.7769496 Eh change -0.1204448E-04 Eh gradient norm : 0.0006064 Eh/α predicted -0.5039749E-05 ( -58.16%) displ. norm : 0.1902551 α lambda -0.1564574E-04 maximum displ.: 0.0749404 α in ANC's #6, #2, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.6813851 -0.144681E+03 0.131E-02 1.01 0.0 T 2 -144.6813848 0.288056E-06 0.124E-02 1.01 1.0 T 3 -144.6813853 -0.426879E-06 0.841E-03 1.01 1.1 T 4 -144.6813854 -0.159484E-06 0.421E-03 1.01 2.1 T 5 -144.6813856 -0.164345E-06 0.116E-03 1.01 7.7 T 6 -144.6813856 -0.846936E-08 0.535E-04 1.01 16.8 T 7 -144.6813856 -0.333327E-08 0.324E-04 1.01 27.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.068 sec * total energy : -142.7769668 Eh change -0.1718088E-04 Eh gradient norm : 0.0009914 Eh/α predicted -0.7952401E-05 ( -53.71%) displ. norm : 0.2060913 α lambda -0.1311391E-04 maximum displ.: 0.0841866 α in ANC's #2, #6, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.6813930 -0.144681E+03 0.131E-02 1.01 0.0 T 2 -144.6813927 0.281670E-06 0.120E-02 1.01 1.0 T 3 -144.6813930 -0.297979E-06 0.908E-03 1.01 1.0 T 4 -144.6813933 -0.289370E-06 0.378E-03 1.01 2.4 T 5 -144.6813934 -0.113527E-06 0.989E-04 1.01 9.1 T 6 -144.6813934 -0.650670E-08 0.432E-04 1.01 20.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.080 sec * total energy : -142.7769813 Eh change -0.1450633E-04 Eh gradient norm : 0.0010258 Eh/α predicted -0.6683737E-05 ( -53.93%) displ. norm : 0.2095727 α lambda -0.1205198E-04 maximum displ.: 0.0891486 α in ANC's #2, #6, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.6815404 -0.144682E+03 0.129E-02 1.01 0.0 T 2 -144.6815401 0.331243E-06 0.120E-02 1.01 1.0 T 3 -144.6815404 -0.294686E-06 0.931E-03 1.01 1.0 T 4 -144.6815407 -0.261639E-06 0.349E-03 1.01 2.6 T 5 -144.6815408 -0.116233E-06 0.668E-04 1.01 13.5 T 6 -144.6815408 -0.299138E-09 0.382E-04 1.01 23.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.074 sec * total energy : -142.7769956 Eh change -0.1431617E-04 Eh gradient norm : 0.0007146 Eh/α predicted -0.6147080E-05 ( -57.06%) displ. norm : 0.2372598 α lambda -0.1393735E-04 maximum displ.: 0.1047394 α in ANC's #2, #6, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.6815517 -0.144682E+03 0.139E-02 1.01 0.0 T 2 -144.6815513 0.425529E-06 0.139E-02 1.01 1.0 T 3 -144.6815517 -0.463722E-06 0.943E-03 1.01 1.0 T 4 -144.6815519 -0.218563E-06 0.317E-03 1.01 2.8 T 5 -144.6815520 -0.747580E-07 0.511E-04 1.01 17.6 T 6 -144.6815520 -0.567297E-10 0.378E-04 1.01 23.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.088 sec * total energy : -142.7770124 Eh change -0.1677044E-04 Eh gradient norm : 0.0005442 Eh/α predicted -0.7145692E-05 ( -57.39%) displ. norm : 0.2810002 α lambda -0.1579888E-04 maximum displ.: 0.1270020 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.6814200 -0.144681E+03 0.162E-02 1.01 0.0 T 2 -144.6814192 0.768313E-06 0.181E-02 1.01 1.0 T 3 -144.6814201 -0.947389E-06 0.983E-03 1.01 1.0 T 4 -144.6814203 -0.167442E-06 0.349E-03 1.01 2.6 T 5 -144.6814204 -0.759144E-07 0.704E-04 1.01 12.8 T 6 -144.6814204 -0.409270E-08 0.356E-04 1.01 25.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.089 sec * total energy : -142.7770306 Eh change -0.1824259E-04 Eh gradient norm : 0.0008723 Eh/α predicted -0.8179832E-05 ( -55.16%) displ. norm : 0.2799725 α lambda -0.1428417E-04 maximum displ.: 0.1289256 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.6812624 -0.144681E+03 0.167E-02 1.01 0.0 T 2 -144.6812613 0.110996E-05 0.209E-02 1.01 1.0 T 3 -144.6812627 -0.141279E-05 0.899E-03 1.01 1.0 T 4 -144.6812628 -0.854587E-07 0.348E-03 1.01 2.6 T 5 -144.6812629 -0.758128E-07 0.883E-04 1.01 10.2 T 6 -144.6812629 -0.656954E-08 0.283E-04 1.01 31.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.063 sec * total energy : -142.7770461 Eh change -0.1548194E-04 Eh gradient norm : 0.0009460 Eh/α predicted -0.7395914E-05 ( -52.23%) displ. norm : 0.2277348 α lambda -0.1121225E-04 maximum displ.: 0.1068108 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.6813534 -0.144681E+03 0.128E-02 1.01 0.0 T 2 -144.6813529 0.596723E-06 0.155E-02 1.01 1.0 T 3 -144.6813536 -0.761509E-06 0.706E-03 1.01 1.3 T 4 -144.6813537 -0.692033E-07 0.232E-03 1.01 3.9 T 5 -144.6813537 -0.359162E-07 0.722E-04 1.01 12.4 T 6 -144.6813537 -0.390767E-08 0.221E-04 1.01 40.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.065 sec * total energy : -142.7770582 Eh change -0.1209062E-04 Eh gradient norm : 0.0006844 Eh/α predicted -0.5738731E-05 ( -52.54%) displ. norm : 0.1778856 α lambda -0.8305595E-05 maximum displ.: 0.0846326 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.6813267 -0.144681E+03 0.101E-02 1.02 0.0 T 2 -144.6813263 0.376924E-06 0.125E-02 1.02 1.0 T 3 -144.6813268 -0.537554E-06 0.539E-03 1.02 1.7 T 4 -144.6813268 0.306434E-08 0.205E-03 1.02 4.4 T 5 -144.6813269 -0.585636E-07 0.763E-04 1.02 11.8 T 6 -144.6813269 -0.429441E-08 0.232E-04 1.02 38.8 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.070 sec * total energy : -142.7770675 Eh change -0.9289674E-05 Eh gradient norm : 0.0003868 Eh/α predicted -0.4212868E-05 ( -54.65%) displ. norm : 0.1518496 α lambda -0.6771817E-05 maximum displ.: 0.0727312 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.6813757 -0.144681E+03 0.822E-03 1.02 0.0 T 2 -144.6813755 0.148590E-06 0.873E-03 1.02 1.0 T 3 -144.6813758 -0.302323E-06 0.500E-03 1.02 1.8 T 4 -144.6813758 0.384157E-07 0.202E-03 1.02 4.5 T 5 -144.6813759 -0.938484E-07 0.870E-04 1.02 10.3 T 6 -144.6813759 -0.127929E-07 0.217E-04 1.02 41.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.074 sec * total energy : -142.7770749 Eh change -0.7380355E-05 Eh gradient norm : 0.0004383 Eh/α predicted -0.3423323E-05 ( -53.62%) displ. norm : 0.1382748 α lambda -0.5330957E-05 maximum displ.: 0.0664046 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.6814404 -0.144681E+03 0.737E-03 1.03 0.0 T 2 -144.6814403 0.801675E-07 0.664E-03 1.03 1.4 T 3 -144.6814405 -0.187145E-06 0.529E-03 1.03 1.7 T 4 -144.6814404 0.183382E-07 0.203E-03 1.03 4.4 T 5 -144.6814406 -0.113606E-06 0.808E-04 1.03 11.1 T 6 -144.6814406 -0.211546E-07 0.218E-04 1.03 41.2 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.071 sec * total energy : -142.7770807 Eh change -0.5790513E-05 Eh gradient norm : 0.0005273 Eh/α predicted -0.2693145E-05 ( -53.49%) displ. norm : 0.1417771 α lambda -0.4915930E-05 maximum displ.: 0.0682600 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.6815060 -0.144682E+03 0.753E-03 1.03 0.0 T 2 -144.6815059 0.807898E-07 0.616E-03 1.03 1.5 T 3 -144.6815060 -0.696452E-07 0.594E-03 1.03 1.5 T 4 -144.6815061 -0.669147E-07 0.220E-03 1.03 4.1 T 5 -144.6815062 -0.121942E-06 0.669E-04 1.03 13.4 T 6 -144.6815062 -0.196514E-07 0.223E-04 1.03 40.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.068 sec * total energy : -142.7770862 Eh change -0.5507830E-05 Eh gradient norm : 0.0004671 Eh/α predicted -0.2483716E-05 ( -54.91%) displ. norm : 0.1604913 α lambda -0.5361449E-05 maximum displ.: 0.0774959 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.6816043 -0.144682E+03 0.864E-03 1.04 0.0 T 2 -144.6816041 0.167867E-06 0.752E-03 1.04 1.2 T 3 -144.6816042 -0.128082E-06 0.667E-03 1.03 1.3 T 4 -144.6816043 -0.737537E-07 0.263E-03 1.04 3.4 T 5 -144.6816045 -0.161306E-06 0.682E-04 1.04 13.2 T 6 -144.6816045 -0.605576E-08 0.250E-04 1.04 36.0 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.064 sec * total energy : -142.7770922 Eh change -0.5978694E-05 Eh gradient norm : 0.0004003 Eh/α predicted -0.2712566E-05 ( -54.63%) displ. norm : 0.1562955 α lambda -0.5122973E-05 maximum displ.: 0.0754487 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.6815864 -0.144682E+03 0.893E-03 1.04 0.0 T 2 -144.6815862 0.250865E-06 0.895E-03 1.04 1.0 T 3 -144.6815865 -0.290905E-06 0.587E-03 1.04 1.5 T 4 -144.6815865 -0.504946E-07 0.324E-03 1.04 2.8 T 5 -144.6815866 -0.946523E-07 0.331E-04 1.04 27.1 T 6 -144.6815866 0.341799E-09 0.243E-04 1.04 37.0 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.090 sec * total energy : -142.7770979 Eh change -0.5756324E-05 Eh gradient norm : 0.0004431 Eh/α predicted -0.2591184E-05 ( -54.99%) displ. norm : 0.1359945 α lambda -0.4550081E-05 maximum displ.: 0.0650018 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.6816871 -0.144682E+03 0.831E-03 1.04 0.0 T 2 -144.6816869 0.216944E-06 0.899E-03 1.04 1.0 T 3 -144.6816872 -0.338634E-06 0.492E-03 1.04 1.8 T 4 -144.6816873 -0.194439E-07 0.324E-03 1.04 2.8 T 5 -144.6816873 -0.750803E-07 0.472E-04 1.04 19.0 T 6 -144.6816873 -0.330633E-08 0.218E-04 1.04 41.2 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.083 sec * total energy : -142.7771024 Eh change -0.4498540E-05 Eh gradient norm : 0.0004410 Eh/α predicted -0.2294816E-05 ( -48.99%) displ. norm : 0.0630101 α lambda -0.2609279E-05 maximum displ.: 0.0273699 α in ANC's #2, #5, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 41 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0176567 Eh -11.0798 kcal/mol total RMSD : 0.5602692 a0 0.2965 Å total power (kW/mol): -1.1306750 (step) -4.1411 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.194 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.525 sec ( 4.689%) ANC generation ... 0 min, 0.041 sec ( 0.370%) coordinate transformation ... 0 min, 0.005 sec ( 0.045%) single point calculation ... 0 min, 10.494 sec ( 93.747%) optimization log ... 0 min, 0.038 sec ( 0.336%) hessian update ... 0 min, 0.005 sec ( 0.047%) rational function ... 0 min, 0.016 sec ( 0.147%) ================ final structure: ================ 124 xtb: 6.5.1 (b24c23e) N -3.37587266313431 -3.29501159960529 1.90659204470148 C -3.66021510924024 -4.09576186235737 0.72555606783576 C -3.18277578689764 -5.52466776530195 0.93052941425032 N -3.66096554917680 -6.00651770606920 2.21885691073104 C -5.07111840818439 -6.38334610555720 2.16453428495845 C -5.65354947874132 -6.13370411447172 3.54910220037658 N -5.30704786964323 -4.78446138953993 3.96215783277278 Mo -3.44580290245624 -4.19250844827907 3.67725024891610 N -2.44963654576609 -5.68473173081731 4.54407101160359 C -1.75330394861178 -6.51026367050167 3.58545799347229 C -2.82472243434433 -7.11931192361483 2.67747877923433 H -1.15353421490385 -7.30296443040391 4.04020531539889 H -1.06893830157485 -5.89411292478442 2.98151046106254 H -3.42815087270791 -7.80711492088427 3.27352263265862 H -2.39670890757592 -7.67671975851085 1.83405064528114 H -6.73374382306415 -6.29613554038196 3.50422987084543 H -5.24166062736861 -6.86719220751390 4.26096797153750 H -5.58861041356178 -5.73686700875745 1.45128318893930 H -5.20278548221040 -7.42686591868913 1.84514135781054 H -3.15432052401795 -3.71767143538245 -0.16901976442410 H -4.74026107836861 -4.08583056826318 0.50300917180616 H -2.08914108517898 -5.52061706489930 0.94803440827518 H -3.51648499744551 -6.17363562001559 0.10552548600276 C -3.85395879951819 -1.29738902827022 0.49549754214344 C -2.91207715018218 -1.95341770585388 1.53107721884593 C -2.89367603797142 -0.99930433892416 2.73117635649270 C -1.47455725434428 -2.01055889610747 0.94097469285365 C -0.45405908504185 -2.64981713857238 1.88447052869199 C 0.80529674803482 -3.15673855575695 1.17026222730382 C 0.57637347454385 -4.43064179025943 0.35832126114215 C 1.79449726008236 -4.72769566011823 -0.52567263975518 C 3.10077740666680 -4.29921707417713 0.15556789390707 C 2.96820942143529 -4.41459599356174 1.67017663772857 C 1.91946131413795 -3.42554606214562 2.19625316043266 C -5.95132022604152 -2.78416084085337 5.24223981072651 C -6.43629897127724 -4.07024249770723 4.56265213038974 C -7.13820385016340 -4.90695135503858 5.65816010893519 C -7.50552416964132 -3.69785517818189 3.49911649313208 C -6.99722467063806 -2.71969691952812 2.44266526753425 C -7.88320233879225 -2.60325470179549 1.19230654966046 C -9.33661819116753 -2.27615855792621 1.53800064701577 C -10.10895623579296 -1.86570108382371 0.27806778804559 C -9.63819342611222 -2.65202391058140 -0.95363557402696 C -9.10184336107299 -4.01765272851693 -0.53851591682172 C -7.83074264703980 -3.85735272153839 0.30333013849431 C -3.31826426271101 -5.33166751104630 6.80414941971701 C -2.37328461375994 -6.15618333534038 5.92181154251109 C -2.83047937468372 -7.62675623876707 6.06181351644949 C -0.92396404325640 -6.05320599648462 6.47316739870311 C -0.32830829877456 -4.64759962455875 6.37416423479739 C 1.20325530936974 -4.61587914400314 6.43189681247611 C 1.74356577064555 -5.16287965464142 7.75500672828043 C 3.26960881984895 -5.11317701128024 7.78324213037310 C 3.77135517380766 -3.68836984022389 7.56781532884786 C 3.23344137358961 -3.13349398784264 6.25231839301914 C 1.70845624052919 -3.18275765450908 6.23927572259978 H -4.87212122479537 -1.29136688503075 0.87659494483608 H -3.84775810318063 -1.80265125107149 -0.46579470233662 H -3.54596156354917 -0.26947483157352 0.32098660584606 H -2.69912379631059 0.01130256521370 2.37936297335845 H -2.10071336287904 -1.28126486625992 3.41540913141720 H -3.86028629187014 -1.01500238461795 3.23176536056222 H -1.49430148974978 -2.56565823933274 0.00238258697791 H -1.16215804083266 -0.99370285969375 0.69691012888477 H -0.93734068577944 -3.47966494649890 2.42851012158113 H -0.13459299089045 -1.91072451581458 2.62173836826235 H 1.13670538541816 -2.37259728926243 0.48082370093044 H -0.30759706004149 -4.34016727775155 -0.27459526402986 H 0.40999765263779 -5.26075123801409 1.04922234433849 H 1.82517595547439 -5.79694508203748 -0.74708972967828 H 1.69757229002110 -4.20255365876209 -1.47845699802385 H 3.33781332380881 -3.26451809505434 -0.10057321964509 H 3.92643179355887 -4.91827650789559 -0.20077007069117 H 2.68412339675045 -5.43918409300646 1.91976737040307 H 3.93221699225462 -4.22047209055566 2.14428915703822 H 1.47711783112028 -3.82959671621481 3.10912960573074 H 2.40304442239228 -2.48095498095394 2.45305617129219 H -5.38940360473055 -3.03950400859596 6.13890633141115 H -5.32708053524651 -2.21294613822236 4.55874131962610 H -6.80929515102997 -2.18300844083870 5.53246262044304 H -7.79516124178629 -4.26500243984657 6.23955146605167 H -6.40868087844600 -5.34935277233001 6.33188722596042 H -7.74750560523428 -5.70536339043690 5.24309052523066 H -8.36296952099125 -3.26766171165033 4.01847567982227 H -7.85262281369136 -4.61021375184722 3.01248140471471 H -6.92359121061596 -1.72467011374060 2.88558244797018 H -5.99005323952782 -3.03030369508088 2.14270267607950 H -7.49633233963511 -1.75980274544107 0.60810008706943 H -9.37557517644288 -1.46494640273384 2.26742599283979 H -9.80720951973952 -3.14978745095327 1.99012640051602 H -9.97733762896296 -0.79732241352869 0.09349974953034 H -11.17513328354597 -2.03640400320402 0.44215537160644 H -10.46344060041014 -2.76884411742954 -1.65878981536066 H -8.84569742208768 -2.10530711546181 -1.46961769846672 H -9.87171890884017 -4.54093312860031 0.03204973210452 H -8.88549826230086 -4.62150607167788 -1.42273383339288 H -6.96697535812110 -3.78395123707317 -0.36258787966705 H -7.70178775868659 -4.75203369038029 0.91483382736240 H -3.50317498150562 -5.85673153088953 7.73854390614085 H -2.89260383205880 -4.36431059299362 7.04214578140611 H -4.25944710387615 -5.19127182501873 6.27759447462804 H -2.22984089732516 -8.31182924170225 5.46999312509867 H -2.74772397031725 -7.93712518759691 7.10098115098283 H -3.87157973536990 -7.72506620942035 5.76126381007800 H -0.93120139658537 -6.38431743211873 7.51214997043863 H -0.28593986284018 -6.74177525613568 5.91650209834021 H -0.70514054612563 -4.03515721597496 7.19845073342201 H -0.65310203393068 -4.21087461959487 5.42098725096677 H 1.59855014081144 -5.23335281459614 5.61767272322815 H 1.34926442099634 -4.56802001982481 8.58289585606311 H 1.41688877539542 -6.19394779703629 7.89738023619857 H 3.63463451477061 -5.49536194257866 8.73946832216019 H 3.66805271916731 -5.75781332184669 6.99552124114878 H 4.86366649929413 -3.67556193647090 7.56103609926190 H 3.43748028522744 -3.05614222972052 8.39462057230443 H 3.57519914415892 -2.10504090456123 6.11464265844244 H 3.62413222065600 -3.72832365188689 5.42375427267938 H 1.33744750506552 -2.78213296126580 5.29367043196286 H 1.32987998850786 -2.55447251601135 7.04982429283786 N -2.83464816345678 -2.95614727256343 4.83436764076848 N -2.65552541599612 -2.04325363271356 5.88009026486683 H -3.49463014827832 -1.97947233626132 6.51394038725787 H -1.83158670623259 -2.30311354044707 6.47591179526666 H -2.47929507415729 -1.07516547495409 5.52248460080497 Bond Distances (Angstroems) --------------------------- N1-C2=1.4550 N1-Mo8=1.9864 N1-C25=1.4683 C2-N1=1.4550 C2-C3=1.5204 C2-H20=1.0951 C2-H21=1.1028 C3-C2=1.5204 C3-N4=1.4562 C3-H22=1.0938 C3-H23=1.1014 N4-C3=1.4562 N4-C5=1.4606 N4-Mo8=2.3375 N4-C11=1.4656 C5-N4=1.4606 C5-C6=1.5227 C5-H18=1.0929 C5-H19=1.0992 C6-C5=1.5227 C6-N7=1.4530 C6-H16=1.0933 C6-H17=1.1020 N7-C6=1.4530 N7-Mo8=1.9738 N7-C36=1.4649 Mo8-N1=1.9864 Mo8-N4=2.3375 Mo8-N7=1.9738 Mo8-N9=1.9926 Mo8-C10=2.8714 Mo8-N120=1.8003 N9-Mo8=1.9926 N9-C10=1.4441 N9-C47=1.4582 C10-Mo8=2.8714 C10-N9=1.4441 C10-C11=1.5308 C10-H12=1.0931 C10-H13=1.1012 C11-N4=1.4656 C11-C10=1.5308 C11-H14=1.0920 C11-H15=1.0978 H12-C10=1.0931 H13-C10=1.1012 H14-C11=1.0920 H15-C11=1.0978 H16-C6=1.0933 H17-C6=1.1020 H18-C5=1.0929 H19-C5=1.0992 H20-C2=1.0951 H21-C2=1.1028 H22-C3=1.0938 H23-C3=1.1014 C24-C25=1.5459 C24-H57=1.0872 C24-H58=1.0860 C24-H59=1.0872 C25-N1=1.4683 C25-C24=1.5459 C25-C26=1.5333 C25-C27=1.5550 C26-C25=1.5333 C26-H60=1.0876 C26-H61=1.0847 C26-H62=1.0887 C27-C25=1.5550 C27-C28=1.5298 C27-H63=1.0906 C27-H64=1.0914 C28-C27=1.5298 C28-C29=1.5340 C28-H65=1.1037 C28-H66=1.0917 C29-C28=1.5340 C29-C30=1.5279 C29-C34=1.5383 C29-H67=1.0955 C30-C29=1.5279 C30-C31=1.5341 C30-H68=1.0910 C30-H69=1.0928 C31-C30=1.5341 C31-C32=1.5343 C31-H70=1.0924 C31-H71=1.0922 C32-C31=1.5343 C32-C33=1.5248 C32-H72=1.0920 C32-H73=1.0917 C33-C32=1.5248 C33-C34=1.5346 C33-H74=1.0921 C33-H75=1.0917 C34-C29=1.5383 C34-C33=1.5346 C34-H76=1.0919 C34-H77=1.0918 C35-C36=1.5333 C35-H78=1.0886 C35-H79=1.0877 C35-H80=1.0871 C36-N7=1.4649 C36-C35=1.5333 C36-C37=1.5469 C36-C38=1.5534 C37-C36=1.5469 C37-H81=1.0871 C37-H82=1.0871 C37-H83=1.0867 C38-C36=1.5534 C38-C39=1.5268 C38-H84=1.0909 C38-H85=1.0907 C39-C38=1.5268 C39-C40=1.5369 C39-H86=1.0916 C39-H87=1.0958 C40-C39=1.5369 C40-C41=1.5294 C40-C45=1.5381 C40-H88=1.0965 C41-C40=1.5294 C41-C42=1.5338 C41-H89=1.0916 C41-H90=1.0905 C42-C41=1.5338 C42-C43=1.5353 C42-H91=1.0922 C42-H92=1.0922 C43-C42=1.5353 C43-C44=1.5248 C43-H93=1.0918 C43-H94=1.0923 C44-C43=1.5248 C44-C45=1.5330 C44-H95=1.0918 C44-H96=1.0924 C45-C40=1.5381 C45-C44=1.5330 C45-H97=1.0931 C45-H98=1.0913 C46-C47=1.5334 C46-H99=1.0876 C46-H100=1.0833 C46-H101=1.0876 C47-N9=1.4582 C47-C46=1.5334 C47-C48=1.5464 C47-C49=1.5541 C48-C47=1.5464 C48-H102=1.0864 C48-H103=1.0877 C48-H104=1.0881 C49-C47=1.5541 C49-C50=1.5298 C49-H105=1.0905 C49-H106=1.0914 C50-C49=1.5298 C50-C51=1.5330 C50-H107=1.0939 C50-H108=1.0976 C51-C50=1.5330 C51-C52=1.5303 C51-C56=1.5317 C51-H109=1.0957 C52-C51=1.5303 C52-C53=1.5271 C52-H110=1.0930 C52-H111=1.0909 C53-C52=1.5271 C53-C54=1.5259 C53-H112=1.0926 C53-H113=1.0931 C54-C53=1.5259 C54-C55=1.5257 C54-H114=1.0924 C54-H115=1.0931 C55-C54=1.5257 C55-C56=1.5258 C55-H116=1.0925 C55-H117=1.0922 C56-C51=1.5317 C56-C55=1.5258 C56-H118=1.0919 C56-H119=1.0932 H57-C24=1.0872 H58-C24=1.0860 H59-C24=1.0872 H60-C26=1.0876 H61-C26=1.0847 H62-C26=1.0887 H63-C27=1.0906 H64-C27=1.0914 H65-C28=1.1037 H66-C28=1.0917 H67-C29=1.0955 H68-C30=1.0910 H69-C30=1.0928 H70-C31=1.0924 H71-C31=1.0922 H72-C32=1.0920 H73-C32=1.0917 H74-C33=1.0921 H75-C33=1.0917 H76-C34=1.0919 H77-C34=1.0918 H78-C35=1.0886 H79-C35=1.0877 H80-C35=1.0871 H81-C37=1.0871 H82-C37=1.0871 H83-C37=1.0867 H84-C38=1.0909 H85-C38=1.0907 H86-C39=1.0916 H87-C39=1.0958 H88-C40=1.0965 H89-C41=1.0916 H90-C41=1.0905 H91-C42=1.0922 H92-C42=1.0922 H93-C43=1.0918 H94-C43=1.0923 H95-C44=1.0918 H96-C44=1.0924 H97-C45=1.0931 H98-C45=1.0913 H99-C46=1.0876 H100-C46=1.0833 H101-C46=1.0876 H102-C48=1.0864 H103-C48=1.0877 H104-C48=1.0881 H105-C49=1.0905 H106-C49=1.0914 H107-C50=1.0939 H108-C50=1.0976 H109-C51=1.0957 H110-C52=1.0930 H111-C52=1.0909 H112-C53=1.0926 H113-C53=1.0931 H114-C54=1.0924 H115-C54=1.0931 H116-C55=1.0925 H117-C55=1.0922 H118-C56=1.0919 H119-C56=1.0932 N120-Mo8=1.8003 N120-N121=1.3996 N121-N120=1.3996 N121-H122=1.0535 N121-H123=1.0495 N121-H124=1.0470 H122-N121=1.0535 H123-N121=1.0495 H124-N121=1.0470 C H Rav=1.0920 sigma=0.0040 Rmin=1.0833 Rmax=1.1037 75 C C Rav=1.5339 sigma=0.0086 Rmin=1.5204 Rmax=1.5550 36 N H Rav=1.0500 sigma=0.0027 Rmin=1.0470 Rmax=1.0535 3 N C Rav=1.4584 sigma=0.0071 Rmin=1.4441 Rmax=1.4683 9 N N Rav=1.3996 sigma=0.0000 Rmin=1.3996 Rmax=1.3996 1 Mo C Rav=2.8714 sigma=0.0000 Rmin=2.8714 Rmax=2.8714 1 Mo N Rav=2.0181 sigma=0.1750 Rmin=1.8003 Rmax=2.3375 5 selected bond angles (degree) -------------------- Mo8-N1-C2=117.91 C25-N1-C2=110.92 C25-N1-Mo8=130.69 C3-C2-N1=110.27 H20-C2-N1=112.51 H20-C2-C3=106.83 H21-C2-N1=110.50 H21-C2-C3=110.07 H21-C2-H20=106.53 N4-C3-C2=109.09 H22-C3-C2=108.22 H22-C3-N4=108.38 H23-C3-C2=110.95 H23-C3-N4=111.61 H23-C3-H22=108.49 C5-N4-C3=111.68 Mo8-N4-C3=105.36 Mo8-N4-C5=108.20 C11-N4-C3=109.92 C11-N4-C5=111.51 C11-N4-Mo8=109.97 C6-C5-N4=107.05 H18-C5-N4=109.20 H18-C5-C6=108.38 H19-C5-N4=111.80 H19-C5-C6=111.96 H19-C5-H18=108.37 N7-C6-C5=108.63 H16-C6-C5=108.44 H16-C6-N7=112.66 H17-C6-C5=109.59 H17-C6-N7=110.20 H17-C6-H16=107.27 Mo8-N7-C6=117.54 C36-N7-C6=112.67 C36-N7-Mo8=129.78 N4-Mo8-N1= 78.33 N7-Mo8-N1=107.30 N7-Mo8-N4= 76.73 N9-Mo8-N1=135.12 N9-Mo8-N4= 74.71 N9-Mo8-N7=100.61 C10-Mo8-N1=108.39 C10-Mo8-N4= 53.69 C10-Mo8-N7=108.56 C10-Mo8-N9= 27.72 N120-Mo8-N1=104.52 N120-Mo8-N4=164.85 N120-Mo8-N7=115.68 N120-Mo8-N9= 93.73 N120-Mo8-C10=112.01 C10-N9-Mo8=112.36 C47-N9-Mo8=132.79 C47-N9-C10=114.65 N9-C10-Mo8= 39.92 C11-C10-Mo8= 85.85 C11-C10-N9=106.48 H12-C10-Mo8=153.57 H12-C10-N9=113.76 H12-C10-C11=110.01 H13-C10-Mo8= 86.11 H13-C10-N9=110.11 H13-C10-C11=109.41 H13-C10-H12=107.03 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=327.08 C3-C2-N1-C25=139.90 H20-C2-N1-Mo8=207.93 H20-C2-N1-C25= 20.75 H21-C2-N1-Mo8= 89.00 H21-C2-N1-C25=261.82 N4-C3-C2-N1= 48.69 N4-C3-C2-H20=171.24 N4-C3-C2-H21=286.52 H22-C3-C2-N1=290.96 H22-C3-C2-H20= 53.51 H22-C3-C2-H21=168.79 H23-C3-C2-N1=172.04 H23-C3-C2-H20=294.60 H23-C3-C2-H21= 49.87 C5-N4-C3-C2= 77.73 C5-N4-C3-H22=195.36 C5-N4-C3-H23=314.77 Mo8-N4-C3-C2=320.49 Mo8-N4-C3-H22= 78.11 Mo8-N4-C3-H23=197.52 C11-N4-C3-C2=202.05 C11-N4-C3-H22=319.67 C11-N4-C3-H23= 79.08 C6-C5-N4-C3=210.24 C6-C5-N4-Mo8=325.77 C6-C5-N4-C11= 86.82 H18-C5-N4-C3=327.37 H18-C5-N4-Mo8= 82.90 H18-C5-N4-C11=203.95 H19-C5-N4-C3= 87.29 H19-C5-N4-Mo8=202.81 H19-C5-N4-C11=323.87 N7-C6-C5-N4= 50.68 N7-C6-C5-H18=293.02 N7-C6-C5-H19=173.53 H16-C6-C5-N4=173.43 H16-C6-C5-H18= 55.77 H16-C6-C5-H19=296.28 H17-C6-C5-N4=290.23 H17-C6-C5-H18=172.57 H17-C6-C5-H19= 53.08 Mo8-N7-C6-C5=314.65 Mo8-N7-C6-H16=194.49 Mo8-N7-C6-H17= 74.72 C36-N7-C6-C5=135.57 C36-N7-C6-H16= 15.41 C36-N7-C6-H17=255.64 N4-Mo8-N1-C2= 8.07 N4-Mo8-N1-C25=196.92 N7-Mo8-N1-C2=296.11 N7-Mo8-N1-C25=124.97 N9-Mo8-N1-C2= 61.98 N9-Mo8-N1-C25=250.83 C10-Mo8-N1-C2= 53.17 C10-Mo8-N1-C25=242.03 N120-Mo8-N1-C2=172.78 N120-Mo8-N1-C25= 1.64 N1-Mo8-N4-C3= 18.39 N1-Mo8-N4-C5=258.81 N1-Mo8-N4-C11=136.80 N7-Mo8-N4-C3=129.53 N7-Mo8-N4-C5= 9.95 N7-Mo8-N4-C11=247.94 N9-Mo8-N4-C3=234.63 N9-Mo8-N4-C5=115.05 N9-Mo8-N4-C11=353.04 C10-Mo8-N4-C3=254.92 C10-Mo8-N4-C5=135.34 C10-Mo8-N4-C11= 13.33 N120-Mo8-N4-C3=275.88 N120-Mo8-N4-C5=156.30 N120-Mo8-N4-C11= 34.29 N1-Mo8-N7-C6= 92.51 N1-Mo8-N7-C36=271.41 N4-Mo8-N7-C6= 19.43 N4-Mo8-N7-C36=198.33 N9-Mo8-N7-C6=308.09 N9-Mo8-N7-C36=126.98 C10-Mo8-N7-C6=335.56 C10-Mo8-N7-C36=154.46 N120-Mo8-N7-C6=208.68 N120-Mo8-N7-C36= 27.58 C10-N9-Mo8-N1=341.80 C10-N9-Mo8-N4= 36.93 C10-N9-Mo8-N7=109.88 C10-N9-Mo8-N120=226.88 C47-N9-Mo8-N1=167.29 C47-N9-Mo8-N4=222.42 C47-N9-Mo8-N7=295.37 C47-N9-Mo8-C10=185.49 C47-N9-Mo8-N120= 52.36 Mo8-C10-N9-C47=175.57 C11-C10-N9-Mo8=298.11 C11-C10-N9-C47=113.69 H12-C10-N9-Mo8=176.76 H12-C10-N9-C47=352.34 H13-C10-N9-Mo8= 56.63 H13-C10-N9-C47=232.20 CMA Distance (Angstroems) --------------------------- R(CMA): 2.6879 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 268 : : # atomic orbitals 267 : : # shells 171 : : # electrons 269 : : 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 -144.6816873 -0.144682E+03 0.285E-04 1.04 0.0 T 2 -144.6816873 0.183420E-08 0.641E-04 1.04 14.0 T 3 -144.6816873 -0.238447E-08 0.347E-05 1.04 259.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7409939 -20.1635 ... ... ... ... 129 2.0000 -0.4038714 -10.9899 130 2.0000 -0.3920158 -10.6673 131 2.0000 -0.3826788 -10.4132 132 2.0000 -0.3682600 -10.0209 133 2.0000 -0.3504801 -9.5370 134 2.0000 -0.3448082 -9.3827 135 1.0000 -0.2814538 -7.6587 (HOMO) 136 -0.2432953 -6.6204 (LUMO) 137 -0.2240836 -6.0976 138 -0.1724999 -4.6940 139 -0.1346407 -3.6638 140 -0.0607573 -1.6533 ... ... ... 267 1.8304885 49.8101 ------------------------------------------------------------- HL-Gap 0.0381585 Eh 1.0383 eV Fermi-level -0.2877527 Eh -7.8302 eV SCC (total) 0 d, 0 h, 0 min, 0.248 sec SCC setup ... 0 min, 0.004 sec ( 1.686%) Dispersion ... 0 min, 0.004 sec ( 1.459%) classical contributions ... 0 min, 0.000 sec ( 0.102%) integral evaluation ... 0 min, 0.019 sec ( 7.800%) iterations ... 0 min, 0.142 sec ( 57.223%) molecular gradient ... 0 min, 0.077 sec ( 31.224%) printout ... 0 min, 0.001 sec ( 0.486%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.777102416387 Eh :: :: total w/o Gsasa/hb -142.739766440017 Eh :: :: gradient norm 0.000441023817 Eh/a0 :: :: HOMO-LUMO gap 1.038344806486 eV :: ::.................................................:: :: SCC energy -144.681687339369 Eh :: :: -> isotropic ES 0.152648709084 Eh :: :: -> anisotropic ES 0.031558724027 Eh :: :: -> anisotropic XC 0.087481521983 Eh :: :: -> dispersion -0.155646803703 Eh :: :: -> Gsolv -0.080454092553 Eh :: :: -> Gelec -0.043118116183 Eh :: :: -> Gsasa -0.041859856242 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.894811332923 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00044 estimated CPU time 42.88 min estimated wall time 5.48 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 14.78 15.79 21.67 23.68 30.91 33.96 eigval : 40.13 44.03 52.22 54.05 60.36 67.18 eigval : 72.93 80.93 85.41 91.12 93.80 99.52 eigval : 107.66 111.99 120.79 136.68 144.17 144.95 eigval : 150.69 159.31 164.34 172.89 174.52 182.70 eigval : 185.21 193.17 195.96 202.81 207.47 211.68 eigval : 219.48 221.51 226.92 227.53 236.48 237.43 eigval : 241.80 245.49 256.97 262.62 265.41 271.24 eigval : 281.54 296.68 300.28 305.77 315.95 317.46 eigval : 319.07 331.08 336.65 343.20 352.69 365.71 eigval : 371.90 377.49 383.70 387.60 399.79 410.65 eigval : 419.86 421.52 422.32 426.87 436.11 438.65 eigval : 441.73 457.92 461.25 467.66 471.57 483.37 eigval : 489.52 498.14 506.91 515.18 528.59 534.12 eigval : 538.80 545.16 546.99 571.20 577.56 584.80 eigval : 591.23 600.92 617.65 775.59 788.31 794.04 eigval : 795.83 797.93 802.46 806.78 819.27 822.30 eigval : 823.53 825.29 832.53 842.37 871.76 874.92 eigval : 896.51 902.95 908.20 909.50 917.68 920.24 eigval : 922.72 930.21 934.86 935.60 939.60 945.82 eigval : 946.24 946.94 949.67 952.66 956.05 959.71 eigval : 967.81 968.64 970.74 974.25 979.02 980.44 eigval : 983.67 985.97 988.11 995.35 997.61 1001.13 eigval : 1014.09 1014.84 1021.95 1024.11 1026.17 1038.51 eigval : 1044.17 1051.37 1056.99 1062.52 1071.37 1074.23 eigval : 1077.95 1081.41 1088.33 1090.78 1092.06 1096.52 eigval : 1101.25 1103.59 1104.97 1105.78 1112.76 1113.12 eigval : 1115.68 1116.77 1125.38 1128.71 1131.26 1138.44 eigval : 1142.29 1143.85 1147.61 1148.85 1153.83 1157.08 eigval : 1158.88 1159.82 1168.37 1169.31 1175.08 1181.66 eigval : 1188.59 1194.81 1195.70 1197.88 1202.10 1207.54 eigval : 1208.68 1219.39 1220.60 1223.99 1227.87 1229.40 eigval : 1229.85 1233.44 1240.18 1242.25 1251.05 1252.47 eigval : 1253.88 1254.45 1256.06 1256.11 1262.28 1262.95 eigval : 1268.01 1276.48 1278.59 1284.09 1289.43 1297.04 eigval : 1299.07 1303.67 1306.27 1312.91 1314.86 1318.21 eigval : 1318.74 1321.96 1330.42 1337.20 1339.48 1339.80 eigval : 1341.89 1342.18 1343.82 1344.69 1346.63 1349.92 eigval : 1350.63 1354.67 1355.63 1355.98 1357.51 1360.63 eigval : 1361.42 1361.74 1362.32 1365.34 1366.93 1369.24 eigval : 1372.92 1376.14 1385.72 1386.98 1407.08 1413.65 eigval : 1415.07 1427.22 1436.15 1456.90 1459.57 1460.77 eigval : 1462.68 1465.97 1469.82 1470.05 1474.18 1475.28 eigval : 1478.30 1479.12 1481.89 1483.28 1484.75 1486.15 eigval : 1488.03 1488.34 1488.94 1489.92 1490.56 1491.28 eigval : 1492.03 1493.91 1494.05 1495.66 1497.47 1499.42 eigval : 1500.12 1500.29 1502.34 1504.27 1504.60 1506.89 eigval : 1509.48 1511.40 1515.09 1515.66 1516.29 1522.24 eigval : 2733.35 2817.42 2820.51 2830.60 2833.27 2835.46 eigval : 2860.12 2883.18 2893.31 2901.78 2910.04 2914.76 eigval : 2925.41 2926.25 2929.66 2933.38 2936.32 2947.12 eigval : 2947.52 2948.37 2949.17 2952.91 2953.74 2954.18 eigval : 2957.79 2957.88 2959.62 2962.08 2963.33 2963.51 eigval : 2964.90 2966.21 2967.22 2968.61 2969.52 2971.42 eigval : 2971.86 2972.75 2972.92 2973.51 2974.14 2975.48 eigval : 2976.14 2976.22 2977.49 2977.99 2979.47 2979.74 eigval : 2980.68 2982.58 2982.69 2984.76 2985.97 2987.75 eigval : 2988.14 2990.26 2991.21 2992.56 2994.22 2996.82 eigval : 3002.53 3005.02 3017.38 3018.42 3021.78 3022.88 eigval : 3028.92 3029.44 3031.67 3031.91 3034.33 3035.58 eigval : 3040.44 3044.23 3045.92 3050.50 3051.26 3071.88 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7409939 -20.1635 ... ... ... ... 123 2.0000 -0.4156997 -11.3118 124 2.0000 -0.4151417 -11.2966 125 2.0000 -0.4144904 -11.2789 126 2.0000 -0.4136604 -11.2563 127 2.0000 -0.4109252 -11.1818 128 2.0000 -0.4087069 -11.1215 129 2.0000 -0.4038713 -10.9899 130 2.0000 -0.3920158 -10.6673 131 2.0000 -0.3826788 -10.4132 132 2.0000 -0.3682599 -10.0209 133 2.0000 -0.3504800 -9.5370 134 2.0000 -0.3448082 -9.3827 135 1.0000 -0.2814536 -7.6587 (HOMO) 136 -0.2432951 -6.6204 (LUMO) 137 -0.2240834 -6.0976 138 -0.1724997 -4.6940 139 -0.1346407 -3.6638 140 -0.0607571 -1.6533 141 -0.0345090 -0.9390 142 -0.0052579 -0.1431 143 0.0091145 0.2480 144 0.0153990 0.4190 145 0.0211811 0.5764 146 0.0217861 0.5928 ... ... ... 267 1.8304888 49.8101 ------------------------------------------------------------- HL-Gap 0.0381585 Eh 1.0383 eV Fermi-level -0.2877526 Eh -7.8301 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.282 27.277 7.757 2 6 C 3.850 0.025 20.121 6.380 3 6 C 3.812 0.001 20.552 6.453 4 7 N 3.472 -0.106 23.319 7.172 5 6 C 3.790 0.001 20.576 6.460 6 6 C 3.862 0.020 20.193 6.390 7 7 N 2.676 -0.267 26.907 7.704 8 42 Mo 4.724 0.450 367.184 39.412 9 7 N 2.680 -0.278 27.181 7.743 10 6 C 3.922 0.020 20.174 6.383 11 6 C 3.789 -0.005 20.683 6.477 12 1 H 0.924 0.042 2.419 2.432 13 1 H 0.923 0.044 2.400 2.422 14 1 H 0.924 0.064 2.155 2.296 15 1 H 0.924 0.038 2.481 2.463 16 1 H 0.924 0.039 2.460 2.453 17 1 H 0.923 0.041 2.438 2.442 18 1 H 0.924 0.063 2.159 2.298 19 1 H 0.923 0.035 2.522 2.483 20 1 H 0.924 0.034 2.528 2.487 21 1 H 0.923 0.032 2.559 2.502 22 1 H 0.924 0.066 2.131 2.283 23 1 H 0.923 0.033 2.545 2.495 24 6 C 3.760 -0.116 22.770 6.803 25 6 C 3.864 0.090 19.060 6.208 26 6 C 3.764 -0.131 23.058 6.844 27 6 C 3.805 -0.070 21.844 6.654 28 6 C 3.801 -0.062 21.693 6.631 29 6 C 3.853 -0.020 20.887 6.500 30 6 C 3.806 -0.054 21.543 6.607 31 6 C 3.803 -0.056 21.572 6.612 32 6 C 3.803 -0.056 21.575 6.613 33 6 C 3.803 -0.054 21.551 6.609 34 6 C 3.807 -0.062 21.693 6.630 35 6 C 3.767 -0.135 23.126 6.854 36 6 C 3.867 0.087 19.108 6.216 37 6 C 3.759 -0.118 22.818 6.810 38 6 C 3.805 -0.069 21.812 6.649 39 6 C 3.801 -0.065 21.750 6.640 40 6 C 3.852 -0.018 20.854 6.495 41 6 C 3.805 -0.060 21.655 6.625 42 6 C 3.803 -0.056 21.583 6.614 43 6 C 3.803 -0.055 21.564 6.611 44 6 C 3.803 -0.055 21.552 6.609 45 6 C 3.805 -0.055 21.555 6.609 46 6 C 3.765 -0.130 23.028 6.840 47 6 C 3.855 0.090 19.061 6.209 48 6 C 3.759 -0.112 22.690 6.791 49 6 C 3.805 -0.071 21.848 6.654 50 6 C 3.803 -0.066 21.757 6.641 51 6 C 3.854 -0.019 20.884 6.500 52 6 C 3.808 -0.062 21.679 6.628 53 6 C 3.805 -0.055 21.563 6.611 54 6 C 3.805 -0.056 21.584 6.614 55 6 C 3.805 -0.056 21.581 6.613 56 6 C 3.809 -0.065 21.738 6.637 57 1 H 0.925 0.050 2.321 2.383 58 1 H 0.925 0.032 2.565 2.505 59 1 H 0.925 0.041 2.432 2.439 60 1 H 0.925 0.058 2.223 2.331 61 1 H 0.925 0.064 2.157 2.297 62 1 H 0.925 0.064 2.147 2.292 63 1 H 0.924 0.032 2.554 2.499 64 1 H 0.924 0.039 2.463 2.454 65 1 H 0.923 0.061 2.188 2.313 66 1 H 0.924 0.042 2.427 2.436 67 1 H 0.924 0.034 2.531 2.488 68 1 H 0.924 0.025 2.656 2.549 69 1 H 0.924 0.029 2.605 2.524 70 1 H 0.924 0.025 2.661 2.551 71 1 H 0.924 0.024 2.676 2.558 72 1 H 0.924 0.029 2.597 2.520 73 1 H 0.924 0.022 2.701 2.570 74 1 H 0.924 0.031 2.567 2.506 75 1 H 0.924 0.025 2.656 2.549 76 1 H 0.924 0.038 2.478 2.462 77 1 H 0.924 0.029 2.598 2.520 78 1 H 0.925 0.060 2.204 2.322 79 1 H 0.925 0.077 2.015 2.220 80 1 H 0.925 0.063 2.166 2.301 81 1 H 0.925 0.046 2.372 2.408 82 1 H 0.925 0.047 2.353 2.399 83 1 H 0.925 0.033 2.540 2.492 84 1 H 0.924 0.039 2.462 2.454 85 1 H 0.924 0.033 2.551 2.498 86 1 H 0.924 0.039 2.465 2.455 87 1 H 0.924 0.059 2.207 2.323 88 1 H 0.924 0.029 2.597 2.520 89 1 H 0.924 0.031 2.578 2.511 90 1 H 0.924 0.035 2.522 2.483 91 1 H 0.924 0.025 2.652 2.547 92 1 H 0.924 0.024 2.675 2.557 93 1 H 0.924 0.022 2.708 2.574 94 1 H 0.924 0.029 2.601 2.522 95 1 H 0.924 0.031 2.577 2.511 96 1 H 0.924 0.023 2.695 2.567 97 1 H 0.924 0.021 2.722 2.580 98 1 H 0.924 0.028 2.610 2.526 99 1 H 0.925 0.055 2.260 2.351 100 1 H 0.925 0.050 2.323 2.383 101 1 H 0.925 0.081 1.968 2.194 102 1 H 0.925 0.033 2.539 2.492 103 1 H 0.925 0.039 2.457 2.451 104 1 H 0.925 0.040 2.442 2.444 105 1 H 0.924 0.039 2.456 2.451 106 1 H 0.924 0.035 2.516 2.481 107 1 H 0.924 0.029 2.602 2.523 108 1 H 0.924 0.058 2.219 2.329 109 1 H 0.924 0.031 2.566 2.505 110 1 H 0.924 0.033 2.543 2.494 111 1 H 0.924 0.031 2.572 2.508 112 1 H 0.924 0.023 2.694 2.567 113 1 H 0.924 0.027 2.625 2.534 114 1 H 0.924 0.021 2.715 2.577 115 1 H 0.924 0.030 2.582 2.513 116 1 H 0.924 0.027 2.631 2.537 117 1 H 0.924 0.031 2.567 2.506 118 1 H 0.924 0.034 2.532 2.488 119 1 H 0.924 0.032 2.558 2.501 120 7 N 1.835 -0.413 31.719 8.346 121 7 N 3.557 0.059 20.199 6.675 122 1 H 0.857 0.219 1.015 1.578 123 1 H 0.857 0.224 0.993 1.561 124 1 H 0.857 0.225 0.986 1.556 Mol. C6AA /au·bohr⁶ : 122522.113280 Mol. C8AA /au·bohr⁸ : 3001827.064993 Mol. α(0) /au : 530.628339 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 3.260 -- 8 Mo 1.012 2 C 1.007 25 C 0.983 2 6 C 3.990 -- 1 N 1.007 3 C 0.986 20 H 0.953 21 H 0.939 3 6 C 3.977 -- 2 C 0.986 4 N 0.981 23 H 0.965 22 H 0.950 4 7 N 3.414 -- 3 C 0.981 11 C 0.977 5 C 0.976 8 Mo 0.334 5 6 C 3.975 -- 6 C 0.987 4 N 0.976 19 H 0.966 18 H 0.950 6 6 C 3.984 -- 7 N 1.001 5 C 0.987 16 H 0.956 17 H 0.935 7 7 N 3.308 -- 8 Mo 1.061 6 C 1.001 36 C 0.983 8 42 Mo 6.293 -- 120 N 1.661 7 N 1.061 1 N 1.012 9 N 0.983 4 N 0.334 9 7 N 3.243 -- 10 C 1.016 47 C 0.987 8 Mo 0.983 10 6 C 3.991 -- 9 N 1.016 11 C 0.976 12 H 0.955 13 H 0.930 11 6 C 3.971 -- 4 N 0.977 10 C 0.976 15 H 0.966 14 H 0.958 12 1 H 0.996 -- 10 C 0.955 13 1 H 0.996 -- 10 C 0.930 14 1 H 0.995 -- 11 C 0.958 15 1 H 0.997 -- 11 C 0.966 16 1 H 0.997 -- 6 C 0.956 17 1 H 0.997 -- 6 C 0.935 18 1 H 0.995 -- 5 C 0.950 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.997 -- 2 C 0.953 21 1 H 0.997 -- 2 C 0.939 22 1 H 0.995 -- 3 C 0.950 23 1 H 0.997 -- 3 C 0.965 24 6 C 3.992 -- 59 H 0.984 58 H 0.981 25 C 0.980 57 H 0.979 25 6 C 3.980 -- 26 C 0.986 1 N 0.983 24 C 0.980 27 C 0.959 26 6 C 3.991 -- 25 C 0.986 60 H 0.981 62 H 0.957 61 H 0.951 27 6 C 3.990 -- 28 C 1.008 64 H 0.975 63 H 0.964 25 C 0.959 28 6 C 3.989 -- 27 C 1.008 29 C 0.994 66 H 0.972 65 H 0.916 29 6 C 3.994 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.967 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.974 68 H 0.972 31 6 C 3.997 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.979 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.975 35 6 C 3.990 -- 36 C 0.985 80 H 0.981 78 H 0.962 79 H 0.936 36 6 C 3.978 -- 35 C 0.985 7 N 0.983 37 C 0.979 38 C 0.960 37 6 C 3.992 -- 81 H 0.984 83 H 0.982 36 C 0.979 82 H 0.976 38 6 C 3.992 -- 39 C 1.009 84 H 0.974 85 H 0.963 36 C 0.960 39 6 C 3.994 -- 38 C 1.009 40 C 0.993 86 H 0.974 87 H 0.937 40 6 C 3.994 -- 41 C 0.998 45 C 0.994 39 C 0.993 88 H 0.968 41 6 C 3.996 -- 42 C 1.005 40 C 0.998 90 H 0.978 89 H 0.977 42 6 C 3.997 -- 41 C 1.005 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.997 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.994 97 H 0.979 98 H 0.971 46 6 C 3.991 -- 47 C 0.986 99 H 0.982 100 H 0.964 101 H 0.937 47 6 C 3.977 -- 9 N 0.987 46 C 0.986 48 C 0.976 49 C 0.959 48 6 C 3.989 -- 103 H 0.983 102 H 0.979 47 C 0.976 104 H 0.975 49 6 C 3.992 -- 50 C 1.006 105 H 0.975 106 H 0.970 47 C 0.959 50 6 C 3.993 -- 49 C 1.006 51 C 0.994 107 H 0.966 108 H 0.942 51 6 C 3.994 -- 52 C 0.998 56 C 0.996 50 C 0.994 109 H 0.966 52 6 C 3.997 -- 53 C 1.008 51 C 0.998 110 H 0.976 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 117 H 0.977 116 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.974 57 1 H 0.997 -- 24 C 0.979 58 1 H 0.999 -- 24 C 0.981 59 1 H 0.998 -- 24 C 0.984 60 1 H 0.996 -- 26 C 0.981 61 1 H 0.995 -- 26 C 0.951 62 1 H 0.995 -- 26 C 0.957 63 1 H 0.999 -- 27 C 0.964 64 1 H 0.998 -- 27 C 0.975 65 1 H 0.995 -- 28 C 0.916 66 1 H 0.998 -- 28 C 0.972 67 1 H 0.996 -- 29 C 0.967 68 1 H 0.999 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.974 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.979 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.998 -- 34 C 0.975 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.962 79 1 H 0.994 -- 35 C 0.936 80 1 H 0.995 -- 35 C 0.981 81 1 H 0.997 -- 37 C 0.984 82 1 H 0.997 -- 37 C 0.976 83 1 H 0.999 -- 37 C 0.982 84 1 H 0.997 -- 38 C 0.974 85 1 H 0.999 -- 38 C 0.963 86 1 H 0.998 -- 39 C 0.974 87 1 H 0.996 -- 39 C 0.937 88 1 H 0.999 -- 40 C 0.968 89 1 H 0.999 -- 41 C 0.977 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.971 99 1 H 0.996 -- 46 C 0.982 100 1 H 0.997 -- 46 C 0.964 101 1 H 0.992 -- 46 C 0.937 102 1 H 0.999 -- 48 C 0.979 103 1 H 0.998 -- 48 C 0.983 104 1 H 0.998 -- 48 C 0.975 105 1 H 0.998 -- 49 C 0.975 106 1 H 0.999 -- 49 C 0.970 107 1 H 0.999 -- 50 C 0.966 108 1 H 0.996 -- 50 C 0.942 109 1 H 0.999 -- 51 C 0.966 110 1 H 0.999 -- 52 C 0.976 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.977 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.974 119 1 H 0.999 -- 56 C 0.976 120 7 N 2.920 -- 8 Mo 1.661 121 N 1.013 121 7 N 3.762 -- 120 N 1.013 124 H 0.900 123 H 0.895 122 H 0.893 122 1 H 0.940 -- 121 N 0.893 123 1 H 0.947 -- 121 N 0.895 124 1 H 0.948 -- 121 N 0.900 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.033 -5.935 9.180 full: -5.994 -6.568 8.504 31.273 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -34.227 58.496 -16.531 -82.146 -68.267 50.759 q+dip: -35.181 65.559 -2.276 -74.113 -65.604 37.457 full: -34.995 65.149 -2.633 -73.279 -65.131 37.628 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 727.0380864 center of mass at/Å : -2.8848448 -4.0969671 3.3263861 moments of inertia/u·Å² : 0.5005331E+04 0.1179794E+05 0.1384936E+05 rotational constants/cm⁻¹ : 0.3367935E-02 0.1428862E-02 0.1217214E-02 * 122 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4549564 2 6 C 3 6 C 1.5204390 3 6 C 4 7 N 1.4562393 4 7 N 5 6 C 1.4606444 5 6 C 6 6 C 1.5226870 6 6 C 7 7 N 1.4529744 1 7 N 8 42 Mo 1.9863590 7 7 N 8 42 Mo 1.9737817 8 42 Mo 9 7 N 1.9926005 (max) 9 7 N 10 6 C 1.4440642 4 7 N 11 6 C 1.4655879 10 6 C 11 6 C 1.5307854 10 6 C 12 1 H 1.0931119 10 6 C 13 1 H 1.1012497 11 6 C 14 1 H 1.0920015 11 6 C 15 1 H 1.0978480 6 6 C 16 1 H 1.0932601 6 6 C 17 1 H 1.1020029 5 6 C 18 1 H 1.0929138 5 6 C 19 1 H 1.0992188 2 6 C 20 1 H 1.0950561 2 6 C 21 1 H 1.1027807 3 6 C 22 1 H 1.0937824 3 6 C 23 1 H 1.1014322 1 7 N 25 6 C 1.4683297 25 6 C 26 6 C 1.5332675 27 6 C 28 6 C 1.5297884 28 6 C 29 6 C 1.5339623 29 6 C 30 6 C 1.5279018 30 6 C 31 6 C 1.5341161 31 6 C 32 6 C 1.5342916 32 6 C 33 6 C 1.5247710 29 6 C 34 6 C 1.5382711 33 6 C 34 6 C 1.5345518 7 7 N 36 6 C 1.4648926 35 6 C 36 6 C 1.5333135 38 6 C 39 6 C 1.5268437 39 6 C 40 6 C 1.5368515 40 6 C 41 6 C 1.5293510 41 6 C 42 6 C 1.5337577 42 6 C 43 6 C 1.5352572 43 6 C 44 6 C 1.5247748 40 6 C 45 6 C 1.5381136 44 6 C 45 6 C 1.5330030 9 7 N 47 6 C 1.4581720 46 6 C 47 6 C 1.5334058 49 6 C 50 6 C 1.5298160 50 6 C 51 6 C 1.5329797 51 6 C 52 6 C 1.5302827 52 6 C 53 6 C 1.5271134 53 6 C 54 6 C 1.5258552 54 6 C 55 6 C 1.5257035 51 6 C 56 6 C 1.5317208 55 6 C 56 6 C 1.5258365 24 6 C 57 1 H 1.0871644 24 6 C 58 1 H 1.0860071 24 6 C 59 1 H 1.0871634 26 6 C 60 1 H 1.0876349 26 6 C 61 1 H 1.0846503 26 6 C 62 1 H 1.0886558 27 6 C 63 1 H 1.0906331 27 6 C 64 1 H 1.0914015 28 6 C 65 1 H 1.1037155 28 6 C 66 1 H 1.0917328 29 6 C 67 1 H 1.0954611 30 6 C 68 1 H 1.0909505 30 6 C 69 1 H 1.0927521 31 6 C 70 1 H 1.0923650 31 6 C 71 1 H 1.0922302 32 6 C 72 1 H 1.0919691 32 6 C 73 1 H 1.0917494 33 6 C 74 1 H 1.0921453 33 6 C 75 1 H 1.0916857 34 6 C 76 1 H 1.0919104 34 6 C 77 1 H 1.0918118 35 6 C 78 1 H 1.0885594 35 6 C 79 1 H 1.0877186 35 6 C 80 1 H 1.0870762 37 6 C 81 1 H 1.0870637 37 6 C 82 1 H 1.0871206 37 6 C 83 1 H 1.0867352 38 6 C 84 1 H 1.0908772 38 6 C 85 1 H 1.0907289 39 6 C 86 1 H 1.0916392 39 6 C 87 1 H 1.0958324 40 6 C 88 1 H 1.0965295 41 6 C 89 1 H 1.0916246 41 6 C 90 1 H 1.0904593 42 6 C 91 1 H 1.0921639 42 6 C 92 1 H 1.0921529 43 6 C 93 1 H 1.0917521 43 6 C 94 1 H 1.0923310 44 6 C 95 1 H 1.0918224 44 6 C 96 1 H 1.0923761 45 6 C 97 1 H 1.0931280 45 6 C 98 1 H 1.0913388 46 6 C 99 1 H 1.0876477 46 6 C 100 1 H 1.0833322 46 6 C 101 1 H 1.0875644 48 6 C 102 1 H 1.0864360 48 6 C 103 1 H 1.0876796 48 6 C 104 1 H 1.0880649 49 6 C 105 1 H 1.0904917 49 6 C 106 1 H 1.0913656 50 6 C 107 1 H 1.0938632 50 6 C 108 1 H 1.0976185 51 6 C 109 1 H 1.0956700 52 6 C 110 1 H 1.0930380 52 6 C 111 1 H 1.0909124 53 6 C 112 1 H 1.0925556 53 6 C 113 1 H 1.0930773 54 6 C 114 1 H 1.0924075 54 6 C 115 1 H 1.0930651 55 6 C 116 1 H 1.0924600 55 6 C 117 1 H 1.0922364 56 6 C 118 1 H 1.0919328 56 6 C 119 1 H 1.0931841 8 42 Mo 120 7 N 1.8002834 120 7 N 121 7 N 1.3996414 121 7 N 122 1 H 1.0535326 121 7 N 123 1 H 1.0494788 121 7 N 124 1 H 1.0469641 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0920277 1.1037155 1.0833322 6 C 6 C 30 1.5306271 1.5382711 1.5204390 1 H 7 N 3 1.0499918 1.0535326 1.0469641 6 C 7 N 9 1.4584290 1.4683297 1.4440642 7 N 7 N 1 1.3996414 1.3996414 1.3996414 7 N 42 Mo 4 1.9382561 1.9926005 1.8002834 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 14.78 15.79 21.67 23.68 30.91 33.96 eigval : 40.13 44.03 52.22 54.05 60.36 67.18 eigval : 72.93 80.93 85.41 91.12 93.80 99.52 eigval : 107.66 111.99 120.79 136.68 144.17 144.95 eigval : 150.69 159.31 164.34 172.89 174.52 182.70 eigval : 185.21 193.17 195.96 202.81 207.47 211.68 eigval : 219.48 221.51 226.92 227.53 236.48 237.43 eigval : 241.80 245.49 256.97 262.62 265.41 271.24 eigval : 281.54 296.68 300.28 305.77 315.95 317.46 eigval : 319.07 331.08 336.65 343.20 352.69 365.71 eigval : 371.90 377.49 383.70 387.60 399.79 410.65 eigval : 419.86 421.52 422.32 426.87 436.11 438.65 eigval : 441.73 457.92 461.25 467.66 471.57 483.37 eigval : 489.52 498.14 506.91 515.18 528.59 534.12 eigval : 538.80 545.16 546.99 571.20 577.56 584.80 eigval : 591.23 600.92 617.65 775.59 788.31 794.04 eigval : 795.83 797.93 802.46 806.78 819.27 822.30 eigval : 823.53 825.29 832.53 842.37 871.76 874.92 eigval : 896.51 902.95 908.20 909.50 917.68 920.24 eigval : 922.72 930.21 934.86 935.60 939.60 945.82 eigval : 946.24 946.94 949.67 952.66 956.05 959.71 eigval : 967.81 968.64 970.74 974.25 979.02 980.44 eigval : 983.67 985.97 988.11 995.35 997.61 1001.13 eigval : 1014.09 1014.84 1021.95 1024.11 1026.17 1038.51 eigval : 1044.17 1051.37 1056.99 1062.52 1071.37 1074.23 eigval : 1077.95 1081.41 1088.33 1090.78 1092.06 1096.52 eigval : 1101.25 1103.59 1104.97 1105.78 1112.76 1113.12 eigval : 1115.68 1116.77 1125.38 1128.71 1131.26 1138.44 eigval : 1142.29 1143.85 1147.61 1148.85 1153.83 1157.08 eigval : 1158.88 1159.82 1168.37 1169.31 1175.08 1181.66 eigval : 1188.59 1194.81 1195.70 1197.88 1202.10 1207.54 eigval : 1208.68 1219.39 1220.60 1223.99 1227.87 1229.40 eigval : 1229.85 1233.44 1240.18 1242.25 1251.05 1252.47 eigval : 1253.88 1254.45 1256.06 1256.11 1262.28 1262.95 eigval : 1268.01 1276.48 1278.59 1284.09 1289.43 1297.04 eigval : 1299.07 1303.67 1306.27 1312.91 1314.86 1318.21 eigval : 1318.74 1321.96 1330.42 1337.20 1339.48 1339.80 eigval : 1341.89 1342.18 1343.82 1344.69 1346.63 1349.92 eigval : 1350.63 1354.67 1355.63 1355.98 1357.51 1360.63 eigval : 1361.42 1361.74 1362.32 1365.34 1366.93 1369.24 eigval : 1372.92 1376.14 1385.72 1386.98 1407.08 1413.65 eigval : 1415.07 1427.22 1436.15 1456.90 1459.57 1460.77 eigval : 1462.68 1465.97 1469.82 1470.05 1474.18 1475.28 eigval : 1478.30 1479.12 1481.89 1483.28 1484.75 1486.15 eigval : 1488.03 1488.34 1488.94 1489.92 1490.56 1491.28 eigval : 1492.03 1493.91 1494.05 1495.66 1497.47 1499.42 eigval : 1500.12 1500.29 1502.34 1504.27 1504.60 1506.89 eigval : 1509.48 1511.40 1515.09 1515.66 1516.29 1522.24 eigval : 2733.35 2817.42 2820.51 2830.60 2833.27 2835.46 eigval : 2860.12 2883.18 2893.31 2901.78 2910.04 2914.76 eigval : 2925.41 2926.25 2929.66 2933.38 2936.32 2947.12 eigval : 2947.52 2948.37 2949.17 2952.91 2953.74 2954.18 eigval : 2957.79 2957.88 2959.62 2962.08 2963.33 2963.51 eigval : 2964.90 2966.21 2967.22 2968.61 2969.52 2971.42 eigval : 2971.86 2972.75 2972.92 2973.51 2974.14 2975.48 eigval : 2976.14 2976.22 2977.49 2977.99 2979.47 2979.74 eigval : 2980.68 2982.58 2982.69 2984.76 2985.97 2987.75 eigval : 2988.14 2990.26 2991.21 2992.56 2994.22 2996.82 eigval : 3002.53 3005.02 3017.38 3018.42 3021.78 3022.88 eigval : 3028.92 3029.44 3031.67 3031.91 3034.33 3035.58 eigval : 3040.44 3044.23 3045.92 3050.50 3051.26 3071.88 reduced masses (amu) 1: 14.03 2: 21.08 3: 10.97 4: 18.03 5: 18.47 6: 15.73 7: 12.02 8: 14.71 9: 12.42 10: 11.34 11: 10.14 12: 9.53 13: 9.74 14: 9.58 15: 13.68 16: 16.10 17: 9.01 18: 12.06 19: 9.32 20: 12.74 21: 12.71 22: 11.68 23: 14.27 24: 11.53 25: 18.09 26: 13.11 27: 12.40 28: 11.94 29: 11.84 30: 5.94 31: 5.87 32: 12.94 33: 22.61 34: 10.72 35: 11.48 36: 8.93 37: 5.28 38: 5.46 39: 11.84 40: 14.58 41: 8.10 42: 9.08 43: 17.14 44: 9.60 45: 18.28 46: 10.60 47: 11.26 48: 9.03 49: 15.90 50: 8.68 51: 8.31 52: 13.40 53: 9.21 54: 6.98 55: 18.35 56: 7.42 57: 13.51 58: 7.57 59: 9.28 60: 8.40 61: 8.61 62: 11.74 63: 11.11 64: 12.08 65: 8.14 66: 11.09 67: 13.42 68: 10.44 69: 8.86 70: 8.85 71: 9.89 72: 8.95 73: 9.02 74: 8.47 75: 8.68 76: 9.03 77: 8.82 78: 9.35 79: 9.04 80: 9.70 81: 9.48 82: 9.16 83: 8.84 84: 8.75 85: 9.12 86: 26.92 87: 10.34 88: 9.03 89: 9.91 90: 9.73 91: 8.76 92: 11.93 93: 11.15 94: 8.97 95: 9.04 96: 9.10 97: 8.40 98: 7.66 99: 8.52 100: 7.20 101: 3.86 102: 4.35 103: 4.37 104: 7.50 105: 6.45 106: 5.89 107: 4.34 108: 6.17 109: 4.57 110: 8.53 111: 6.04 112: 7.37 113: 6.63 114: 6.47 115: 6.05 116: 7.71 117: 7.91 118: 7.78 119: 7.45 120: 6.49 121: 6.67 122: 6.58 123: 6.24 124: 4.03 125: 5.76 126: 5.23 127: 6.40 128: 5.60 129: 6.05 130: 5.81 131: 7.84 132: 6.46 133: 7.49 134: 7.23 135: 7.27 136: 7.11 137: 6.55 138: 6.47 139: 7.37 140: 6.01 141: 7.30 142: 4.79 143: 5.40 144: 6.62 145: 4.06 146: 4.16 147: 5.48 148: 4.51 149: 5.36 150: 7.83 151: 7.15 152: 7.65 153: 7.88 154: 7.53 155: 9.36 156: 1.68 157: 9.66 158: 13.98 159: 5.88 160: 4.91 161: 7.40 162: 8.20 163: 9.41 164: 7.02 165: 6.83 166: 7.12 167: 3.25 168: 5.84 169: 8.66 170: 2.29 171: 7.77 172: 6.42 173: 7.56 174: 7.70 175: 7.64 176: 7.84 177: 8.00 178: 7.62 179: 8.80 180: 7.16 181: 8.24 182: 4.63 183: 8.19 184: 8.11 185: 6.46 186: 6.92 187: 5.61 188: 6.54 189: 5.44 190: 6.93 191: 4.78 192: 5.31 193: 5.55 194: 5.91 195: 5.95 196: 4.44 197: 4.16 198: 5.08 199: 5.91 200: 4.87 201: 4.65 202: 3.20 203: 4.15 204: 3.98 205: 3.70 206: 3.84 207: 4.56 208: 4.56 209: 4.24 210: 4.68 211: 3.65 212: 3.47 213: 4.54 214: 3.81 215: 3.88 216: 3.30 217: 3.74 218: 3.70 219: 3.28 220: 3.72 221: 3.77 222: 3.65 223: 3.39 224: 3.47 225: 3.88 226: 4.06 227: 4.27 228: 4.25 229: 4.27 230: 3.91 231: 4.68 232: 4.51 233: 3.74 234: 4.05 235: 4.65 236: 4.96 237: 4.28 238: 4.82 239: 4.92 240: 5.07 241: 4.81 242: 4.95 243: 4.74 244: 5.24 245: 5.35 246: 4.62 247: 3.14 248: 3.28 249: 3.18 250: 3.13 251: 2.91 252: 2.87 253: 2.84 254: 1.73 255: 1.71 256: 1.91 257: 1.65 258: 1.79 259: 1.83 260: 1.86 261: 1.70 262: 1.77 263: 1.77 264: 1.80 265: 1.87 266: 1.83 267: 1.75 268: 1.74 269: 1.71 270: 1.83 271: 1.86 272: 1.93 273: 1.86 274: 1.82 275: 1.92 276: 1.84 277: 1.75 278: 1.76 279: 1.73 280: 1.89 281: 1.69 282: 1.89 283: 1.67 284: 1.91 285: 1.79 286: 1.93 287: 1.93 288: 2.02 289: 1.77 290: 1.58 291: 1.75 292: 1.95 293: 1.84 294: 1.68 295: 1.92 296: 1.74 297: 1.76 298: 1.74 299: 1.76 300: 1.91 301: 1.72 302: 1.73 303: 1.74 304: 1.76 305: 1.75 306: 1.36 307: 1.70 308: 1.74 309: 1.63 310: 1.72 311: 1.77 312: 1.68 313: 1.68 314: 1.87 315: 1.90 316: 1.89 317: 1.94 318: 1.87 319: 1.94 320: 1.94 321: 1.93 322: 1.73 323: 1.93 324: 1.96 325: 1.77 326: 1.80 327: 1.92 328: 1.98 329: 1.75 330: 1.55 331: 1.73 332: 1.60 333: 1.74 334: 1.61 335: 1.83 336: 1.62 337: 1.95 338: 1.84 339: 1.59 340: 1.64 341: 1.62 342: 1.83 343: 1.71 344: 1.57 345: 1.55 346: 1.59 347: 1.53 348: 1.54 349: 1.58 350: 1.52 351: 1.52 352: 1.54 353: 1.51 354: 1.56 355: 1.63 356: 1.79 357: 1.76 358: 1.84 359: 1.76 360: 1.77 361: 1.77 362: 1.82 363: 1.76 364: 1.84 365: 1.78 366: 1.90 367: 1.84 368: 1.49 369: 1.30 370: 1.40 371: 1.69 372: 1.66 IR intensities (km·mol⁻¹) 1: 0.52 2: 1.77 3: 0.03 4: 0.72 5: 1.05 6: 1.62 7: 0.61 8: 0.78 9: 0.23 10: 0.10 11: 0.05 12: 0.48 13: 0.02 14: 0.39 15: 0.72 16: 3.07 17: 1.04 18: 0.66 19: 1.99 20: 0.61 21: 28.01 22: 2.80 23: 14.49 24: 0.83 25: 2.50 26: 1.44 27: 0.88 28: 0.62 29: 0.33 30: 1.09 31: 1.09 32: 0.22 33: 9.71 34: 2.55 35: 3.53 36: 0.93 37: 1.51 38: 5.53 39: 5.63 40: 7.30 41: 0.50 42: 0.79 43: 1.45 44: 9.22 45: 1.90 46: 4.08 47: 0.72 48: 0.54 49: 10.53 50: 6.18 51: 1.19 52: 12.17 53: 6.06 54: 2.59 55: 20.87 56: 2.42 57: 27.05 58: 0.31 59: 8.90 60: 1.98 61: 13.13 62: 32.20 63: 21.08 64: 49.23 65: 13.04 66: 21.41 67: 33.87 68: 20.43 69: 7.14 70: 4.91 71: 10.85 72: 9.14 73: 1.77 74: 1.50 75: 7.53 76: 2.25 77: 0.05 78: 0.82 79: 6.38 80: 0.80 81: 1.36 82: 6.93 83: 1.42 84: 4.98 85: 3.54 86: 19.34 87: 0.86 88: 3.25 89: 1.88 90: 11.83 91: 2.45 92: 27.00 93: 37.04 94: 2.90 95: 10.67 96: 3.43 97: 6.69 98: 1.27 99: 6.09 100: 5.75 101: 6.26 102: 11.17 103: 1.11 104: 26.48 105: 21.54 106: 27.38 107: 13.56 108: 4.56 109: 0.04 110: 6.16 111: 2.70 112: 5.71 113: 14.06 114: 10.34 115: 4.72 116: 0.32 117: 2.29 118: 10.42 119: 0.60 120: 5.46 121: 4.58 122: 1.81 123: 1.97 124: 7.30 125: 3.91 126: 5.19 127: 3.61 128: 3.16 129: 5.93 130: 0.97 131: 2.06 132: 8.79 133: 2.85 134: 3.42 135: 9.44 136: 8.96 137: 5.30 138: 4.35 139: 15.30 140: 22.37 141: 6.98 142: 2.41 143: 6.57 144: 24.31 145: 25.59 146: 9.43 147: 10.11 148: 45.76 149: 7.10 150: 1.23 151: 1.82 152: 3.06 153: 7.13 154: 6.99 155: 1.55 156: 0.33 157: 2.98 158:130.63 159: 11.20 160: 9.47 161: 9.91 162: 7.21 163: 3.70 164: 14.28 165: 8.04 166: 4.11 167: 0.79 168: 5.78 169: 32.16 170: 1.21 171: 12.41 172: 17.17 173: 9.12 174: 12.89 175: 6.35 176: 0.44 177: 2.49 178: 26.59 179: 3.99 180: 17.32 181: 6.91 182: 10.78 183: 41.38 184: 62.83 185: 5.19 186: 30.08 187: 16.16 188: 35.39 189: 19.70 190: 95.67 191: 27.05 192: 2.76 193: 3.00 194: 13.82 195: 70.44 196: 13.83 197: 2.74 198: 13.93 199: 11.22 200: 1.16 201: 26.57 202: 1.26 203: 22.16 204: 14.29 205: 1.12 206: 8.26 207: 6.91 208: 9.83 209: 6.78 210: 17.59 211: 3.16 212: 4.05 213: 11.21 214: 25.61 215: 18.70 216: 16.25 217: 17.45 218: 1.51 219: 2.38 220: 10.53 221: 7.21 222: 6.11 223: 4.14 224: 2.45 225: 0.87 226: 13.82 227: 5.68 228: 11.29 229: 11.50 230: 14.33 231: 6.48 232: 5.60 233: 3.03 234: 4.54 235: 1.41 236: 2.75 237: 12.67 238: 3.54 239: 2.16 240: 1.36 241: 4.51 242: 1.24 243: 0.56 244: 0.76 245: 2.15 246: 3.68 247: 81.57 248: 0.36 249: 2.51 250: 13.46 251: 3.66 252: 3.12 253: 1.87 254: 46.00 255: 37.74 256: 0.82 257: 0.31 258: 1.63 259: 0.99 260: 1.56 261: 6.16 262: 1.26 263: 3.65 264: 1.10 265: 0.45 266: 0.26 267: 2.40 268: 0.91 269: 10.60 270: 1.42 271: 0.45 272: 4.44 273: 0.13 274: 1.29 275: 0.88 276: 3.10 277: 0.96 278: 1.67 279: 2.80 280: 0.42 281: 3.72 282: 0.37 283: 8.89 284: 0.47 285: 2.59 286: 1.24 287: 0.35 288: 0.14 289: 3.39 290: 1.41 291: 1.02 292: 0.48 293: 0.67 294: 4.20 295: 82.79 296:149.18 297: 47.31 298: 50.35 299: 25.67 300:103.50 301:115.85 302:106.93 303:136.76 304: 34.23 305: 51.00 306: 18.38 307: 24.98 308: 46.04 309: 87.52 310: 62.57 311: 25.89 312: 64.79 313: 81.47 314: 18.35 315: 6.72 316: 33.17 317: 4.75 318: 23.19 319: 10.01 320: 12.72 321: 33.18 322: 19.83 323: 21.32 324: 54.37 325: 8.17 326: 95.78 327: 69.29 328: 22.09 329: 2.92 330: 21.00 331: 10.16 332: 61.63 333: 13.45 334:181.65 335:196.73 336:136.07 337: 96.46 338: 10.66 339:155.81 340: 38.27 341:127.23 342:110.32 343: 41.34 344:119.27 345:221.47 346:212.17 347:209.33 348:126.02 349: 20.80 350: 79.93 351: 10.55 352:132.57 353: 97.25 354:189.96 355: 58.22 356: 45.78 357: 5.89 358: 39.55 359: 3.21 360: 17.90 361:127.12 362: 13.28 363: 43.93 364: 72.70 365: 86.18 366: 43.71 367: 36.78 368: 66.52 369: 58.68 370: 49.45 371: 53.08 372: 34.16 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: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 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 366 : : # 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 14.78 -2.15722 ( 0.76%) -1.41763 ( 99.24%) -1.42323 2 15.79 -2.11775 ( 0.99%) -1.39789 ( 99.01%) -1.40499 3 21.67 -1.93062 ( 3.41%) -1.30427 ( 96.59%) -1.32560 4 23.68 -1.87812 ( 4.79%) -1.27799 ( 95.21%) -1.30672 5 30.91 -1.72046 ( 12.74%) -1.19906 ( 87.26%) -1.26547 6 33.96 -1.66464 ( 17.56%) -1.17109 ( 82.44%) -1.25773 7 40.13 -1.56604 ( 29.33%) -1.12166 ( 70.67%) -1.25201 8 44.03 -1.51128 ( 37.56%) -1.09419 ( 62.44%) -1.25084 9 52.22 -1.41065 ( 54.34%) -1.04365 ( 45.66%) -1.24308 10 54.05 -1.39045 ( 57.72%) -1.03349 ( 42.28%) -1.23952 11 60.36 -1.32538 ( 67.99%) -1.00075 ( 32.01%) -1.22146 12 67.18 -1.26246 ( 76.52%) -0.96905 ( 23.48%) -1.19357 13 72.93 -1.21430 ( 81.90%) -0.94474 ( 18.10%) -1.16551 14 80.93 -1.15328 ( 87.29%) -0.91387 ( 12.71%) -1.12284 15 85.41 -1.12183 ( 89.49%) -0.89794 ( 10.51%) -1.09829 16 91.12 -1.08404 ( 91.69%) -0.87876 ( 8.31%) -1.06697 17 93.80 -1.06714 ( 92.53%) -0.87016 ( 7.47%) -1.05242 18 99.52 -1.03270 ( 94.01%) -0.85263 ( 5.99%) -1.02192 19 107.66 -0.98706 ( 95.55%) -0.82933 ( 4.45%) -0.98005 20 111.99 -0.96424 ( 96.18%) -0.81766 ( 3.82%) -0.95864 21 120.79 -0.92061 ( 97.15%) -0.79526 ( 2.85%) -0.91703 22 136.68 -0.84968 ( 98.24%) -0.75864 ( 1.76%) -0.84808 23 144.17 -0.81927 ( 98.57%) -0.74284 ( 1.43%) -0.81818 24 144.95 -0.81619 ( 98.60%) -0.74124 ( 1.40%) -0.81515 25 150.69 -0.79411 ( 98.80%) -0.72973 ( 1.20%) -0.79334 26 159.31 -0.76266 ( 99.04%) -0.71326 ( 0.96%) -0.76219 27 164.34 -0.74515 ( 99.15%) -0.70404 ( 0.85%) -0.74480 28 172.89 -0.71669 ( 99.31%) -0.68901 ( 0.69%) -0.71649 29 174.52 -0.71145 ( 99.33%) -0.68624 ( 0.67%) -0.71128 30 182.70 -0.68594 ( 99.44%) -0.67267 ( 0.56%) -0.68587 31 185.21 -0.67835 ( 99.47%) -0.66862 ( 0.53%) -0.67830 32 193.17 -0.65510 ( 99.55%) -0.65617 ( 0.45%) -0.65511 33 195.96 -0.64721 ( 99.58%) -0.65192 ( 0.42%) -0.64723 34 202.81 -0.62833 ( 99.63%) -0.64173 ( 0.37%) -0.62837 35 207.47 -0.61593 ( 99.66%) -0.63501 ( 0.34%) -0.61600 36 211.68 -0.60498 ( 99.69%) -0.62905 ( 0.31%) -0.60506 37 219.48 -0.58539 ( 99.73%) -0.61834 ( 0.27%) -0.58548 38 221.51 -0.58042 ( 99.74%) -0.61561 ( 0.26%) -0.58051 39 226.92 -0.56744 ( 99.76%) -0.60846 ( 0.24%) -0.56753 40 227.53 -0.56600 ( 99.77%) -0.60767 ( 0.23%) -0.56610 41 236.48 -0.54537 ( 99.80%) -0.59623 ( 0.20%) -0.54547 42 237.43 -0.54324 ( 99.80%) -0.59505 ( 0.20%) -0.54334 43 241.80 -0.53356 ( 99.82%) -0.58964 ( 0.18%) -0.53366 44 245.49 -0.52556 ( 99.83%) -0.58516 ( 0.17%) -0.52566 45 256.97 -0.50156 ( 99.86%) -0.57161 ( 0.14%) -0.50166 46 262.62 -0.49025 ( 99.87%) -0.56518 ( 0.13%) -0.49035 47 265.41 -0.48477 ( 99.87%) -0.56205 ( 0.13%) -0.48487 48 271.24 -0.47354 ( 99.88%) -0.55561 ( 0.12%) -0.47364 49 281.54 -0.45446 ( 99.90%) -0.54457 ( 0.10%) -0.45455 50 296.68 -0.42801 ( 99.92%) -0.52905 ( 0.08%) -0.42809 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.485E+23 30882.214 191.060 191.571 ROT 0.691E+08 888.752 2.981 38.853 INT 0.335E+31 31770.966 194.040 230.423 TR 0.190E+29 1481.254 4.968 45.611 TOT 33252.2202 199.0086 276.0338 1154.9255 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.529908E-01 0.117671E+01 0.131153E+00 0.104555E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.731549287168 Eh :: ::.................................................:: :: total energy -142.777102413991 Eh :: :: zero point energy 1.123714918475 Eh :: :: G(RRHO) w/o ZPVE -0.078161791651 Eh :: :: G(RRHO) contrib. 1.045553126823 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.777102413991 Eh | | TOTAL ENTHALPY -141.600396709588 Eh | | TOTAL FREE ENERGY -141.731549287168 Eh | | GRADIENT NORM 0.000441035201 Eh/α | | HOMO-LUMO GAP 1.038344421472 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:51:07.343 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 54.546 sec * cpu-time: 0 d, 0 h, 6 min, 53.111 sec * ratio c/w: 7.574 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.246 sec * cpu-time: 0 d, 0 h, 0 min, 1.720 sec * ratio c/w: 6.990 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.453 sec * cpu-time: 0 d, 0 h, 1 min, 19.350 sec * ratio c/w: 6.929 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 42.582 sec * cpu-time: 0 d, 0 h, 5 min, 30.129 sec * ratio c/w: 7.753 speedup