----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:34.832 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 312 : : # atomic orbitals 311 : : # shells 187 : : # electrons 313 : : 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 -168.6233913 -0.168623E+03 0.373E-05 0.80 0.0 T 2 -168.6233913 0.171724E-09 0.185E-04 0.80 48.1 T 3 -168.6233913 -0.174992E-09 0.204E-05 0.80 435.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6464087 -17.5897 ... ... ... ... 151 2.0000 -0.3645044 -9.9187 152 2.0000 -0.3604968 -9.8096 153 2.0000 -0.3134808 -8.5302 154 2.0000 -0.3122489 -8.4967 155 2.0000 -0.2970618 -8.0835 156 1.6889 -0.2548744 -6.9355 157 1.3111 -0.2533640 -6.8944 (HOMO) 158 0.0000 -0.2238280 -6.0907 (LUMO) 159 -0.2223233 -6.0497 160 -0.2216652 -6.0318 161 -0.2205825 -6.0024 162 -0.2200115 -5.9868 ... ... ... 311 1.9050949 51.8403 ------------------------------------------------------------- HL-Gap 0.0295360 Eh 0.8037 eV Fermi-level -0.2463879 Eh -6.7046 eV SCC (total) 0 d, 0 h, 0 min, 0.202 sec SCC setup ... 0 min, 0.005 sec ( 2.602%) Dispersion ... 0 min, 0.005 sec ( 2.519%) classical contributions ... 0 min, 0.001 sec ( 0.275%) integral evaluation ... 0 min, 0.020 sec ( 10.069%) iterations ... 0 min, 0.062 sec ( 30.836%) molecular gradient ... 0 min, 0.107 sec ( 52.698%) printout ... 0 min, 0.002 sec ( 0.979%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.078495547703 Eh :: :: total w/o Gsasa/hb -166.022379656417 Eh :: :: gradient norm 0.087353112611 Eh/a0 :: :: HOMO-LUMO gap 0.803714141820 eV :: ::.................................................:: :: SCC energy -168.623391339982 Eh :: :: -> isotropic ES 0.065242151637 Eh :: :: -> anisotropic ES 0.041745003904 Eh :: :: -> anisotropic XC 0.110147095828 Eh :: :: -> dispersion -0.171603248792 Eh :: :: -> Gsolv -0.058582954913 Eh :: :: -> Gelec -0.002467063626 Eh :: :: -> Gsasa -0.060639771158 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.538295929203 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000040 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 378 : : ANC micro-cycles 20 : : degrees of freedom 372 : :.................................................: : 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 1.0024622614328830E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010058 0.010115 0.010163 0.010235 0.010277 0.010353 0.010434 0.010479 0.010544 0.010631 Highest eigenvalues 1.931508 1.932252 1.932637 1.945598 1.946087 1.948117 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.6233913 -0.168623E+03 0.175E-05 0.80 0.0 T 2 -168.6233913 0.761702E-11 0.400E-05 0.80 223.0 T 3 -168.6233913 -0.579803E-11 0.260E-05 0.80 342.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.105 sec * total energy : -166.0784955 Eh change 0.9379164E-12 Eh gradient norm : 0.0873531 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3662090 α lambda -0.2337870E-01 maximum displ.: 0.0817494 α in ANC's #229, #222, #216, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.7641894 -0.168764E+03 0.854E-01 0.91 0.0 T 2 -168.7244868 0.397026E-01 0.333E+00 0.88 1.0 T 3 -168.7661592 -0.416724E-01 0.478E-01 0.96 1.0 T 4 -168.7660287 0.130476E-03 0.466E-01 0.96 1.0 T 5 -168.7661950 -0.166324E-03 0.482E-01 0.93 1.0 T 6 -168.7670364 -0.841336E-03 0.248E-01 0.94 1.0 T 7 -168.7672875 -0.251161E-03 0.594E-02 0.95 1.0 T 8 -168.7673023 -0.147508E-04 0.233E-02 0.95 1.0 T 9 -168.7673026 -0.302523E-06 0.210E-02 0.95 1.0 T 10 -168.7673034 -0.857142E-06 0.170E-02 0.95 1.0 T 11 -168.7673046 -0.115525E-05 0.258E-03 0.95 3.5 T 12 -168.7673046 -0.355391E-07 0.475E-04 0.95 18.8 T 13 -168.7673046 0.143270E-07 0.201E-03 0.95 4.4 T 14 -168.7673046 -0.110176E-07 0.118E-03 0.95 7.5 T 15 -168.7673046 -0.583174E-08 0.364E-05 0.95 244.8 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.105 sec * total energy : -166.0924318 Eh change -0.1393628E-01 Eh gradient norm : 0.0340260 Eh/α predicted -0.1325797E-01 ( -4.87%) displ. norm : 0.3632355 α lambda -0.6785722E-02 maximum displ.: 0.1157322 α in ANC's #84, #37, #45, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.8471063 -0.168847E+03 0.494E-01 0.95 0.0 T 2 -168.8188915 0.282148E-01 0.271E+00 0.91 1.0 T 3 -168.8481432 -0.292517E-01 0.895E-02 0.96 1.0 T 4 -168.8478452 0.298012E-03 0.219E-01 0.98 1.0 T 5 -168.8480801 -0.234929E-03 0.138E-01 0.97 1.0 T 6 -168.8481779 -0.977334E-04 0.285E-02 0.97 1.0 T 7 -168.8481813 -0.338092E-05 0.963E-03 0.97 1.0 T 8 -168.8481832 -0.190138E-05 0.656E-03 0.97 1.4 T 9 -168.8481831 0.374403E-07 0.417E-03 0.97 2.1 T 10 -168.8481835 -0.379856E-06 0.871E-04 0.97 10.2 T 11 -168.8481835 0.145033E-08 0.118E-03 0.97 7.6 T 12 -168.8481835 -0.559194E-08 0.798E-04 0.97 11.2 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.105 sec * total energy : -166.0953974 Eh change -0.2965592E-02 Eh gradient norm : 0.0162102 Eh/α predicted -0.3840517E-02 ( 29.50%) displ. norm : 0.1889691 α lambda -0.1281973E-02 maximum displ.: 0.0625603 α in ANC's #49, #40, #58, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.8417850 -0.168842E+03 0.888E-02 0.96 0.0 T 2 -168.8409437 0.841315E-03 0.420E-01 0.98 1.0 T 3 -168.8418105 -0.866744E-03 0.458E-02 0.98 1.0 T 4 -168.8417983 0.121383E-04 0.641E-02 0.98 1.0 T 5 -168.8417633 0.350472E-04 0.909E-02 0.97 1.0 T 6 -168.8418162 -0.529003E-04 0.691E-03 0.98 1.3 T 7 -168.8418168 -0.609740E-06 0.346E-03 0.98 2.6 T 8 -168.8418170 -0.205486E-06 0.168E-03 0.98 5.3 T 9 -168.8418170 -0.436685E-08 0.107E-03 0.98 8.3 T 10 -168.8418170 -0.144531E-07 0.311E-04 0.98 28.7 T 11 -168.8418170 -0.182766E-08 0.132E-04 0.98 67.5 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.105 sec * total energy : -166.0962426 Eh change -0.8452114E-03 Eh gradient norm : 0.0052373 Eh/α predicted -0.6638759E-03 ( -21.45%) displ. norm : 0.2299738 α lambda -0.5296589E-03 maximum displ.: 0.0632467 α in ANC's #40, #11, #26, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.8351718 -0.168835E+03 0.653E-02 0.97 0.0 T 2 -168.8346924 0.479342E-03 0.341E-01 0.98 1.0 T 3 -168.8351876 -0.495202E-03 0.248E-02 0.97 1.0 T 4 -168.8351788 0.882139E-05 0.431E-02 0.97 1.0 T 5 -168.8351757 0.310181E-05 0.456E-02 0.98 1.0 T 6 -168.8351895 -0.137694E-04 0.334E-03 0.98 2.7 T 7 -168.8351896 -0.144115E-06 0.167E-03 0.98 5.3 T 8 -168.8351897 -0.381981E-07 0.103E-03 0.98 8.6 T 9 -168.8351897 -0.542067E-08 0.565E-04 0.98 15.8 T 10 -168.8351897 -0.169146E-08 0.239E-04 0.98 37.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.105 sec * total energy : -166.0966122 Eh change -0.3695328E-03 Eh gradient norm : 0.0040423 Eh/α predicted -0.2788383E-03 ( -24.54%) displ. norm : 0.2653710 α lambda -0.3335046E-03 maximum displ.: 0.0886853 α in ANC's #11, #18, #24, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.8338927 -0.168834E+03 0.131E-01 0.96 0.0 T 2 -168.8314457 0.244701E-02 0.790E-01 0.98 1.0 T 3 -168.8339561 -0.251038E-02 0.321E-02 0.97 1.0 T 4 -168.8339420 0.140880E-04 0.547E-02 0.97 1.0 T 5 -168.8339543 -0.123091E-04 0.314E-02 0.97 1.0 T 6 -168.8339608 -0.647958E-05 0.458E-03 0.97 1.9 T 7 -168.8339609 -0.694079E-07 0.304E-03 0.97 2.9 T 8 -168.8339609 -0.637655E-07 0.951E-04 0.97 9.4 T 9 -168.8339609 -0.893564E-08 0.348E-04 0.97 25.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.105 sec * total energy : -166.0968570 Eh change -0.2448645E-03 Eh gradient norm : 0.0047833 Eh/α predicted -0.1784984E-03 ( -27.10%) displ. norm : 0.3020899 α lambda -0.2843331E-03 maximum displ.: 0.1130665 α in ANC's #11, #18, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.8354139 -0.168835E+03 0.979E-02 0.97 0.0 T 2 -168.8341993 0.121460E-02 0.560E-01 0.97 1.0 T 3 -168.8354444 -0.124510E-02 0.359E-02 0.97 1.0 T 4 -168.8354368 0.761963E-05 0.476E-02 0.97 1.0 T 5 -168.8354420 -0.523949E-05 0.366E-02 0.97 1.0 T 6 -168.8354507 -0.867815E-05 0.391E-03 0.97 2.3 T 7 -168.8354509 -0.194636E-06 0.263E-03 0.97 3.4 T 8 -168.8354509 -0.437770E-07 0.114E-03 0.97 7.8 T 9 -168.8354509 -0.112164E-07 0.289E-04 0.97 30.9 T 10 -168.8354509 -0.402622E-09 0.187E-04 0.97 47.7 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.105 sec * total energy : -166.0970661 Eh change -0.2090687E-03 Eh gradient norm : 0.0043070 Eh/α predicted -0.1551594E-03 ( -25.79%) displ. norm : 0.2895441 α lambda -0.2254321E-03 maximum displ.: 0.1197365 α in ANC's #11, #18, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.8389445 -0.168839E+03 0.949E-02 0.97 0.0 T 2 -168.8377641 0.118043E-02 0.548E-01 0.97 1.0 T 3 -168.8389731 -0.120902E-02 0.324E-02 0.96 1.0 T 4 -168.8389616 0.114665E-04 0.516E-02 0.96 1.0 T 5 -168.8389738 -0.121425E-04 0.281E-02 0.97 1.0 T 6 -168.8389785 -0.477081E-05 0.372E-03 0.97 2.4 T 7 -168.8389787 -0.146030E-06 0.156E-03 0.97 5.7 T 8 -168.8389787 -0.265460E-07 0.103E-03 0.97 8.7 T 9 -168.8389787 -0.732268E-08 0.243E-04 0.97 36.6 T 10 -168.8389787 -0.494254E-09 0.122E-04 0.97 72.8 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.105 sec * total energy : -166.0972326 Eh change -0.1665057E-03 Eh gradient norm : 0.0028513 Eh/α predicted -0.1221667E-03 ( -26.63%) displ. norm : 0.2770400 α lambda -0.1708235E-03 maximum displ.: 0.1190687 α in ANC's #11, #18, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.8414154 -0.168841E+03 0.431E-02 0.97 0.0 T 2 -168.8412160 0.199384E-03 0.208E-01 0.96 1.0 T 3 -168.8414204 -0.204406E-03 0.225E-02 0.96 1.0 T 4 -168.8414167 0.371863E-05 0.301E-02 0.96 1.0 T 5 -168.8414161 0.542466E-06 0.326E-02 0.96 1.0 T 6 -168.8414223 -0.615434E-05 0.323E-03 0.96 2.8 T 7 -168.8414225 -0.184419E-06 0.789E-04 0.96 11.3 T 8 -168.8414225 -0.509885E-09 0.893E-04 0.96 10.0 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.106 sec * total energy : -166.0973616 Eh change -0.1290210E-03 Eh gradient norm : 0.0026553 Eh/α predicted -0.9196927E-04 ( -28.72%) displ. norm : 0.2829747 α lambda -0.1473998E-03 maximum displ.: 0.1250519 α in ANC's #11, #18, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.8430006 -0.168843E+03 0.513E-02 0.96 0.0 T 2 -168.8426830 0.317610E-03 0.265E-01 0.96 1.0 T 3 -168.8430082 -0.325164E-03 0.217E-02 0.96 1.0 T 4 -168.8429941 0.141079E-04 0.489E-02 0.96 1.0 T 5 -168.8430064 -0.123072E-04 0.247E-02 0.96 1.0 T 6 -168.8430098 -0.340065E-05 0.226E-03 0.96 3.9 T 7 -168.8430099 -0.786214E-07 0.117E-03 0.96 7.6 T 8 -168.8430099 -0.112081E-07 0.673E-04 0.96 13.2 T 9 -168.8430099 -0.272337E-08 0.209E-04 0.96 42.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.105 sec * total energy : -166.0974670 Eh change -0.1053323E-03 Eh gradient norm : 0.0023034 Eh/α predicted -0.7960909E-04 ( -24.42%) displ. norm : 0.2791584 α lambda -0.1028381E-03 maximum displ.: 0.1222229 α in ANC's #11, #6, #18, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.8415213 -0.168842E+03 0.342E-02 0.96 0.0 T 2 -168.8414528 0.684903E-04 0.123E-01 0.96 1.0 T 3 -168.8415224 -0.695749E-04 0.230E-02 0.96 1.0 T 4 -168.8415165 0.584541E-05 0.358E-02 0.96 1.0 T 5 -168.8415165 0.419895E-07 0.338E-02 0.96 1.0 T 6 -168.8415239 -0.743252E-05 0.129E-03 0.96 6.9 T 7 -168.8415240 -0.557650E-07 0.864E-04 0.96 10.3 T 8 -168.8415240 -0.409202E-08 0.530E-04 0.96 16.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.106 sec * total energy : -166.0975248 Eh change -0.5785517E-04 Eh gradient norm : 0.0037009 Eh/α predicted -0.5542734E-04 ( -4.20%) displ. norm : 0.1792467 α lambda -0.8896740E-04 maximum displ.: 0.0776753 α in ANC's #6, #11, #18, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.8423168 -0.168842E+03 0.254E-02 0.96 0.0 T 2 -168.8423086 0.819978E-05 0.406E-02 0.96 1.0 T 3 -168.8423101 -0.147192E-05 0.387E-02 0.96 1.0 T 4 -168.8423164 -0.629066E-05 0.220E-02 0.96 1.0 T 5 -168.8423173 -0.928400E-06 0.186E-02 0.96 1.0 T 6 -168.8423188 -0.149124E-05 0.288E-03 0.96 3.1 T 7 -168.8423189 -0.623070E-07 0.166E-03 0.96 5.4 T 8 -168.8423189 -0.143608E-07 0.459E-04 0.96 19.4 T 9 -168.8423189 -0.284155E-08 0.135E-04 0.96 66.0 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.105 sec * total energy : -166.0975603 Eh change -0.3545484E-04 Eh gradient norm : 0.0031212 Eh/α predicted -0.4591470E-04 ( 29.50%) displ. norm : 0.0518343 α lambda -0.3372293E-04 maximum displ.: 0.0215357 α in ANC's #6, #26, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.8416521 -0.168842E+03 0.263E-02 0.96 0.0 T 2 -168.8415656 0.864283E-04 0.148E-01 0.96 1.0 T 3 -168.8416547 -0.890499E-04 0.879E-03 0.96 1.0 T 4 -168.8416543 0.390549E-06 0.112E-02 0.96 1.0 T 5 -168.8416547 -0.392970E-06 0.767E-03 0.96 1.2 T 6 -168.8416551 -0.377612E-06 0.108E-03 0.96 8.3 T 7 -168.8416551 -0.108102E-07 0.755E-04 0.96 11.8 T 8 -168.8416551 -0.405143E-08 0.263E-04 0.96 33.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.106 sec * total energy : -166.0975861 Eh change -0.2580066E-04 Eh gradient norm : 0.0013787 Eh/α predicted -0.1690989E-04 ( -34.46%) displ. norm : 0.1629679 α lambda -0.4353717E-04 maximum displ.: 0.0653520 α in ANC's #6, #24, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.8405867 -0.168841E+03 0.424E-02 0.95 0.0 T 2 -168.8403058 0.280928E-03 0.215E-01 0.96 1.0 T 3 -168.8405944 -0.288593E-03 0.208E-02 0.95 1.0 T 4 -168.8405904 0.400032E-05 0.373E-02 0.95 1.0 T 5 -168.8405955 -0.509729E-05 0.161E-02 0.96 1.0 T 6 -168.8405965 -0.106524E-05 0.278E-03 0.96 3.2 T 7 -168.8405966 -0.102934E-06 0.136E-03 0.96 6.5 T 8 -168.8405967 -0.129088E-07 0.555E-04 0.96 16.1 T 9 -168.8405967 -0.203843E-08 0.247E-04 0.96 36.1 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.105 sec * total energy : -166.0976186 Eh change -0.3257011E-04 Eh gradient norm : 0.0024433 Eh/α predicted -0.2202841E-04 ( -32.37%) displ. norm : 0.0548691 α lambda -0.1697835E-04 maximum displ.: 0.0249261 α in ANC's #6, #24, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.8410624 -0.168841E+03 0.707E-03 0.96 0.0 T 2 -168.8410599 0.245321E-05 0.195E-02 0.96 1.0 T 3 -168.8410623 -0.235731E-05 0.705E-03 0.96 1.3 T 4 -168.8410623 -0.296244E-07 0.746E-03 0.96 1.2 T 5 -168.8410622 0.144867E-06 0.901E-03 0.96 1.0 T 6 -168.8410625 -0.355260E-06 0.385E-04 0.96 23.1 T 7 -168.8410625 -0.272468E-08 0.319E-04 0.96 27.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -166.0976334 Eh change -0.1472858E-04 Eh gradient norm : 0.0016634 Eh/α predicted -0.8517638E-05 ( -42.17%) displ. norm : 0.2851824 α lambda -0.4916542E-04 maximum displ.: 0.1343890 α in ANC's #6, #11, #24, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.8425104 -0.168843E+03 0.521E-02 0.96 0.0 T 2 -168.8420954 0.414973E-03 0.273E-01 0.96 1.0 T 3 -168.8425217 -0.426316E-03 0.196E-02 0.96 1.0 T 4 -168.8425179 0.386180E-05 0.315E-02 0.96 1.0 T 5 -168.8425159 0.193589E-05 0.338E-02 0.96 1.0 T 6 -168.8425223 -0.636030E-05 0.275E-03 0.96 3.2 T 7 -168.8425224 -0.439608E-07 0.107E-03 0.96 8.3 T 8 -168.8425224 -0.116959E-07 0.408E-04 0.96 21.8 T 9 -168.8425224 -0.110731E-08 0.198E-04 0.96 44.9 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.106 sec * total energy : -166.0976715 Eh change -0.3808862E-04 Eh gradient norm : 0.0020549 Eh/α predicted -0.2547326E-04 ( -33.12%) displ. norm : 0.0905475 α lambda -0.1539310E-04 maximum displ.: 0.0468811 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.8423347 -0.168842E+03 0.137E-02 0.96 0.0 T 2 -168.8423212 0.134939E-04 0.582E-02 0.96 1.0 T 3 -168.8423351 -0.139431E-04 0.600E-03 0.96 1.5 T 4 -168.8423325 0.261064E-05 0.198E-02 0.96 1.0 T 5 -168.8423351 -0.260408E-05 0.339E-03 0.96 2.6 T 6 -168.8423352 -0.691790E-07 0.581E-04 0.96 15.3 T 7 -168.8423352 -0.428446E-08 0.148E-04 0.96 60.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -166.0976851 Eh change -0.1364852E-04 Eh gradient norm : 0.0014870 Eh/α predicted -0.7763160E-05 ( -43.12%) displ. norm : 0.3572190 α lambda -0.4279273E-04 maximum displ.: 0.1812025 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.8413324 -0.168841E+03 0.519E-02 0.95 0.0 T 2 -168.8410926 0.239792E-03 0.214E-01 0.96 1.0 T 3 -168.8413393 -0.246687E-03 0.266E-02 0.95 1.0 T 4 -168.8413212 0.180833E-04 0.634E-02 0.95 1.0 T 5 -168.8413341 -0.128341E-04 0.367E-02 0.95 1.0 T 6 -168.8413418 -0.770193E-05 0.237E-03 0.95 3.8 T 7 -168.8413419 -0.961667E-07 0.115E-03 0.95 7.7 T 8 -168.8413419 -0.744882E-08 0.520E-04 0.95 17.1 T 9 -168.8413419 -0.207939E-08 0.242E-04 0.95 36.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.106 sec * total energy : -166.0977210 Eh change -0.3590053E-04 Eh gradient norm : 0.0018871 Eh/α predicted -0.2261031E-04 ( -37.02%) displ. norm : 0.1461040 α lambda -0.1481692E-04 maximum displ.: 0.0687949 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.8413142 -0.168841E+03 0.170E-02 0.95 0.0 T 2 -168.8412973 0.169074E-04 0.525E-02 0.95 1.0 T 3 -168.8413142 -0.168540E-04 0.136E-02 0.95 1.0 T 4 -168.8413129 0.132108E-05 0.225E-02 0.95 1.0 T 5 -168.8413139 -0.107187E-05 0.134E-02 0.95 1.0 T 6 -168.8413149 -0.960228E-06 0.730E-04 0.95 12.2 T 7 -168.8413149 -0.143678E-07 0.301E-04 0.95 29.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.105 sec * total energy : -166.0977397 Eh change -0.1872582E-04 Eh gradient norm : 0.0011628 Eh/α predicted -0.7480944E-05 ( -60.05%) displ. norm : 0.3362027 α lambda -0.3742249E-04 maximum displ.: 0.1454045 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.8419070 -0.168842E+03 0.496E-02 0.95 0.0 T 2 -168.8416340 0.273019E-03 0.208E-01 0.96 1.0 T 3 -168.8419127 -0.278749E-03 0.290E-02 0.96 1.0 T 4 -168.8418952 0.175355E-04 0.709E-02 0.95 1.0 T 5 -168.8419119 -0.166712E-04 0.231E-02 0.96 1.0 T 6 -168.8419151 -0.319742E-05 0.143E-03 0.95 6.2 T 7 -168.8419151 -0.323196E-07 0.875E-04 0.95 10.2 T 8 -168.8419151 -0.656729E-08 0.444E-04 0.95 20.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.106 sec * total energy : -166.0977779 Eh change -0.3817859E-04 Eh gradient norm : 0.0015568 Eh/α predicted -0.1965261E-04 ( -48.52%) displ. norm : 0.3092246 α lambda -0.2478276E-04 maximum displ.: 0.1374299 α in ANC's #6, #3, #19, ... * RMSD in coord.: 0.2833055 α energy gain -0.1928236E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0021678294891076E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010038 0.010057 0.010132 0.010184 0.010253 0.010300 0.010382 0.010457 0.010499 0.010574 0.010675 Highest eigenvalues 2.020513 2.021143 2.022386 2.031040 2.033673 2.033771 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.8413450 -0.168841E+03 0.407E-02 0.95 0.0 T 2 -168.8412572 0.877714E-04 0.134E-01 0.95 1.0 T 3 -168.8413447 -0.875202E-04 0.302E-02 0.95 1.0 T 4 -168.8413431 0.161323E-05 0.300E-02 0.95 1.0 T 5 -168.8413451 -0.199129E-05 0.228E-02 0.95 1.0 T 6 -168.8413480 -0.290243E-05 0.175E-03 0.95 5.1 T 7 -168.8413481 -0.491588E-07 0.534E-04 0.95 16.7 T 8 -168.8413481 -0.278612E-08 0.483E-04 0.95 18.5 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.106 sec * total energy : -166.0978003 Eh change -0.2240023E-04 Eh gradient norm : 0.0018645 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0294098 α lambda -0.1099943E-04 maximum displ.: 0.0075846 α in ANC's #3, #7, #30, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.8420126 -0.168842E+03 0.264E-02 0.95 0.0 T 2 -168.8419147 0.979302E-04 0.141E-01 0.96 1.0 T 3 -168.8420162 -0.101557E-03 0.562E-03 0.95 1.6 T 4 -168.8420161 0.988526E-07 0.719E-03 0.95 1.2 T 5 -168.8420162 -0.570228E-07 0.601E-03 0.95 1.5 T 6 -168.8420164 -0.188192E-06 0.106E-03 0.95 8.4 T 7 -168.8420164 -0.193010E-07 0.281E-04 0.95 31.7 T 8 -168.8420164 -0.800554E-09 0.269E-04 0.95 33.1 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.106 sec * total energy : -166.0978093 Eh change -0.8982074E-05 Eh gradient norm : 0.0007185 Eh/α predicted -0.5524089E-05 ( -38.50%) displ. norm : 0.0414044 α lambda -0.6858808E-05 maximum displ.: 0.0128835 α in ANC's #3, #7, #30, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.8423089 -0.168842E+03 0.751E-03 0.95 0.0 T 2 -168.8423064 0.251042E-05 0.261E-02 0.95 1.0 T 3 -168.8423090 -0.254923E-05 0.573E-03 0.95 1.6 T 4 -168.8423087 0.237728E-06 0.744E-03 0.95 1.2 T 5 -168.8423087 -0.101696E-07 0.774E-03 0.95 1.2 T 6 -168.8423091 -0.354746E-06 0.615E-04 0.95 14.5 T 7 -168.8423091 -0.492358E-08 0.183E-04 0.95 48.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -166.0978162 Eh change -0.6932912E-05 Eh gradient norm : 0.0010487 Eh/α predicted -0.3433178E-05 ( -50.48%) displ. norm : 0.0606412 α lambda -0.5988253E-05 maximum displ.: 0.0213396 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.8420922 -0.168842E+03 0.131E-02 0.95 0.0 T 2 -168.8420774 0.148310E-04 0.610E-02 0.95 1.0 T 3 -168.8420925 -0.151484E-04 0.875E-03 0.95 1.0 T 4 -168.8420925 -0.135263E-07 0.777E-03 0.95 1.1 T 5 -168.8420921 0.433744E-06 0.105E-02 0.95 1.0 T 6 -168.8420928 -0.749278E-06 0.696E-04 0.95 12.8 T 7 -168.8420928 -0.927631E-08 0.171E-04 0.95 52.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -166.0978223 Eh change -0.6062416E-05 Eh gradient norm : 0.0006348 Eh/α predicted -0.2999916E-05 ( -50.52%) displ. norm : 0.0615708 α lambda -0.4151335E-05 maximum displ.: 0.0245484 α in ANC's #3, #7, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.8419474 -0.168842E+03 0.897E-03 0.95 0.0 T 2 -168.8419414 0.604131E-05 0.321E-02 0.95 1.0 T 3 -168.8419475 -0.612356E-05 0.633E-03 0.95 1.4 T 4 -168.8419469 0.573192E-06 0.129E-02 0.95 1.0 T 5 -168.8419475 -0.568983E-06 0.649E-03 0.95 1.4 T 6 -168.8419477 -0.194161E-06 0.969E-04 0.95 9.2 T 7 -168.8419477 -0.104963E-07 0.158E-04 0.95 56.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -166.0978268 Eh change -0.4520797E-05 Eh gradient norm : 0.0004747 Eh/α predicted -0.2080241E-05 ( -53.99%) displ. norm : 0.0891055 α lambda -0.5270856E-05 maximum displ.: 0.0374368 α in ANC's #3, #6, #19, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 25 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0193313 Eh -12.1305 kcal/mol total RMSD : 0.2863648 a0 0.1515 Å total power (kW/mol): -2.0301688 (step) -6.6607 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.620 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.387 sec ( 5.083%) ANC generation ... 0 min, 0.034 sec ( 0.443%) coordinate transformation ... 0 min, 0.009 sec ( 0.124%) single point calculation ... 0 min, 7.128 sec ( 93.540%) optimization log ... 0 min, 0.038 sec ( 0.503%) hessian update ... 0 min, 0.003 sec ( 0.039%) rational function ... 0 min, 0.012 sec ( 0.156%) ================ final structure: ================ 126 xtb: 6.5.1 (b24c23e) N -3.41981468107143 -3.37227490844669 2.15509937035323 C -2.99708967456554 -4.26846508312551 1.10213767892591 C -2.65773305177629 -5.64265137418974 1.68708054879384 N -3.58936739739992 -5.98531898619867 2.75404598369204 C -4.87240248448952 -6.43243082464641 2.22147941445955 C -5.97566772504337 -6.18030236823062 3.24860279078317 N -5.79950268134860 -4.85907681468840 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1.93599406298874 -7.24657531745564 6.69644432081467 C 3.05425496051845 -8.23727557270326 6.54003308829400 C 4.40550710093265 -7.69894693048049 6.94758605992459 C 5.55639877853640 -8.35707763768671 6.52686178476072 C 6.80916011602622 -7.90583918411490 6.90023294240530 C 6.93101479068781 -6.78444419145496 7.70472182171146 C 5.79168210089183 -6.12390572542079 8.13072579501835 C 4.53826526236567 -6.57898010864534 7.75675591529295 C 1.80536670992174 -6.18922462655291 5.80287145681656 C 0.78458860383147 -5.27017559012514 5.94353123695780 H -4.36563315755128 -2.00642706894536 -0.00851719810625 H -2.61121983158697 -1.89487176283423 -0.20235562778309 H -3.53432017172470 -0.48563309502118 0.32062434571018 H -4.09964205451259 -1.46295147468239 2.42528939280311 H -1.87403150218006 -0.33098732616223 2.10997904349334 H -2.03677011706522 -1.39185969176686 3.52960238198891 H -1.05063890880698 -3.59387950210956 3.58101850915879 H 0.90518906345374 -4.97582232570206 2.91544293097182 H 3.22251362861067 -4.03862050671243 0.13336571664797 H 2.28840568069014 -5.49647492544131 0.47625290690692 H 3.59270300566744 -2.82219847762650 2.74949005223238 H 5.07621940604053 -3.28380822707472 4.65936245659013 H 5.87578344501335 -5.58398988370231 5.07746269644153 H 5.18798498790803 -7.40769537513403 3.57382828767564 H 3.69499678167322 -6.94937385419680 1.67230418946250 H 1.75669575218622 -2.23593568969378 -0.23700144965135 H -0.18409319543499 -0.88364182871700 0.40426275492179 H -7.16733964033504 -5.37176780227804 6.07304149695478 H -8.62722907182805 -4.45605129309533 5.66751204352781 H -8.24254601312424 -5.93980028181767 4.79049650302048 H -6.69674794698592 -3.30222865122404 4.75246744404966 H -7.25097604879129 -3.34726329503895 2.30393533885076 H -8.39370999645697 -4.66906904636740 2.62023955471509 H -10.54323900450438 -4.22831640862046 3.60438689278912 H -12.21064859104802 -2.60730465538781 4.38210899520582 H -11.45686053464718 1.02675854450930 4.93119888397714 H -12.72106580820111 0.08131243564890 4.13230202972826 H -14.46794602307934 -0.60120077450305 5.54396877196701 H -15.31143292040358 -1.29575690215222 7.74490667675032 H -13.76842688102372 -1.47990617018446 9.66265491066175 H -11.37235192400030 -0.96437184581277 9.35974240021140 H -10.53045974420187 -0.27105347465038 7.15252434001797 H -9.27499445366737 0.48361359051757 4.24063118405281 H -7.60826514079223 -1.13946896544075 3.45641141254954 H -4.22518921866253 -6.23003035571822 7.07632922954227 H -2.60733965427454 -6.86261213222838 7.39720114138837 H -3.31399948346471 -5.66639290605083 8.48542044150749 H -3.31779002820800 -3.95581869004730 6.78152088721095 H -0.98428712496489 -3.48241128763735 6.53125631432532 H -1.36885484654156 -4.09844896056599 8.14866910037819 H -0.66844383558236 -6.49948830609011 8.72299537210587 H 1.12763968872209 -8.13921474648834 8.46598930369588 H 3.11131280338982 -8.55711730913413 5.49544512289967 H 2.84354734958642 -9.12561858890087 7.14489907308042 H 5.46830702884369 -9.23456565722024 5.90045421297180 H 7.69326421225042 -8.42797997595668 6.56216357938958 H 7.90868526706949 -6.42781131505116 7.99582335074114 H 5.87728690460193 -5.24771989872236 8.75798190484461 H 3.65558392552423 -6.05450314759744 8.09291409264528 H 2.52112876979471 -6.08201817919391 4.99937799212234 H 0.71012912556290 -4.44709376385019 5.24775759643301 N -4.37107246287576 -2.22219983242042 5.11396733464211 H -4.92843146591450 -2.42683659859180 5.93789960746284 H -4.88577638895362 -1.55695694772090 4.54622195940580 H -3.51213483297942 -1.77510973241849 5.42002764504564 Bond Distances (Angstroems) --------------------------- N1-C2=1.4459 N1-Mo8=1.9660 N1-C25=1.4374 C2-N1=1.4459 C2-C3=1.5316 C2-H20=1.1004 C2-H21=1.1089 C3-C2=1.5316 C3-N4=1.4573 C3-H22=1.0912 C3-H23=1.1018 N4-C3=1.4573 N4-C5=1.4594 N4-Mo8=2.1052 N4-C11=1.4591 C5-N4=1.4594 C5-C6=1.5283 C5-H18=1.0930 C5-H19=1.1014 C6-C5=1.5283 C6-N7=1.4451 C6-H16=1.0997 C6-H17=1.1068 N7-C6=1.4451 N7-Mo8=1.9553 N7-C41=1.4317 Mo8-N1=1.9660 Mo8-N4=2.1052 Mo8-N7=1.9553 Mo8-N9=1.9710 Mo8-C10=2.8611 Mo8-N123=2.4050 N9-Mo8=1.9710 N9-C10=1.4466 N9-C57=1.4336 C10-Mo8=2.8611 C10-N9=1.4466 C10-C11=1.5339 C10-H12=1.0975 C10-H13=1.1031 C11-N4=1.4591 C11-C10=1.5339 C11-H14=1.0932 C11-H15=1.1016 H12-C10=1.0975 H13-C10=1.1031 H14-C11=1.0932 H15-C11=1.1016 H16-C6=1.0997 H17-C6=1.1068 H18-C5=1.0930 H19-C5=1.1014 H20-C2=1.1004 H21-C2=1.1089 H22-C3=1.0912 H23-C3=1.1018 C24-C25=1.5363 C24-H72=1.0882 C24-H73=1.0870 C24-H74=1.0883 C25-N1=1.4374 C25-C24=1.5363 C25-C26=1.5697 C25-H75=1.1022 C26-C25=1.5697 C26-C27=1.4922 C26-H76=1.0916 C26-H77=1.0929 C27-C26=1.4922 C27-C28=1.3930 C27-C39=1.3894 C28-C27=1.3930 C28-C29=1.3814 C28-H78=1.0854 C29-C28=1.3814 C29-C30=1.3909 C29-H79=1.0821 C30-C29=1.3909 C30-C31=1.5067 C30-C38=1.3881 C31-C30=1.5067 C31-C32=1.5069 C31-H80=1.0945 C31-H81=1.0946 C32-C31=1.5069 C32-C33=1.3905 C32-C37=1.3890 C33-C32=1.3905 C33-C34=1.3832 C33-H82=1.0811 C34-C33=1.3832 C34-C35=1.3853 C34-H83=1.0807 C35-C34=1.3853 C35-C36=1.3841 C35-H84=1.0797 C36-C35=1.3841 C36-C37=1.3849 C36-H85=1.0806 C37-C32=1.3890 C37-C36=1.3849 C37-H86=1.0819 C38-C30=1.3881 C38-C39=1.3843 C38-H87=1.0821 C39-C27=1.3894 C39-C38=1.3843 C39-H88=1.0818 C40-C41=1.5375 C40-H89=1.0887 C40-H90=1.0879 C40-H91=1.0879 C41-N7=1.4317 C41-C40=1.5375 C41-C42=1.5614 C41-H92=1.0974 C42-C41=1.5614 C42-C43=1.4943 C42-H93=1.0940 C42-H94=1.0913 C43-C42=1.4943 C43-C44=1.3912 C43-C55=1.3904 C44-C43=1.3912 C44-C45=1.3816 C44-H95=1.0814 C45-C44=1.3816 C45-C46=1.3900 C45-H96=1.0814 C46-C45=1.3900 C46-C47=1.5073 C46-C54=1.3882 C47-C46=1.5073 C47-C48=1.5067 C47-H97=1.0931 C47-H98=1.0932 C48-C47=1.5067 C48-C49=1.3881 C48-C53=1.3907 C49-C48=1.3881 C49-C50=1.3851 C49-H99=1.0816 C50-C49=1.3851 C50-C51=1.3840 C50-H100=1.0809 C51-C50=1.3840 C51-C52=1.3856 C51-H101=1.0806 C52-C51=1.3856 C52-C53=1.3826 C52-H102=1.0808 C53-C48=1.3907 C53-C52=1.3826 C53-H103=1.0809 C54-C46=1.3882 C54-C55=1.3830 C54-H104=1.0818 C55-C43=1.3904 C55-C54=1.3830 C55-H105=1.0814 C56-C57=1.5404 C56-H106=1.0894 C56-H107=1.0867 C56-H108=1.0881 C57-N9=1.4336 C57-C56=1.5404 C57-C58=1.5674 C57-H109=1.1009 C58-C57=1.5674 C58-C59=1.4968 C58-H110=1.0933 C58-H111=1.0933 C59-C58=1.4968 C59-C60=1.3910 C59-C71=1.3920 C60-C59=1.3910 C60-C61=1.3840 C60-H112=1.0808 C61-C60=1.3840 C61-C62=1.3883 C61-H113=1.0822 C62-C61=1.3883 C62-C63=1.5022 C62-C70=1.3905 C63-C62=1.5022 C63-C64=1.5106 C63-H114=1.0939 C63-H115=1.0952 C64-C63=1.5106 C64-C65=1.3909 C64-C69=1.3881 C65-C64=1.3909 C65-C66=1.3829 C65-H116=1.0817 C66-C65=1.3829 C66-C67=1.3855 C66-H117=1.0810 C67-C66=1.3855 C67-C68=1.3841 C67-H118=1.0806 C68-C67=1.3841 C68-C69=1.3849 C68-H119=1.0810 C69-C64=1.3881 C69-C68=1.3849 C69-H120=1.0804 C70-C62=1.3905 C70-C71=1.3807 C70-H121=1.0814 C71-C59=1.3920 C71-C70=1.3807 C71-H122=1.0803 H72-C24=1.0882 H73-C24=1.0870 H74-C24=1.0883 H75-C25=1.1022 H76-C26=1.0916 H77-C26=1.0929 H78-C28=1.0854 H79-C29=1.0821 H80-C31=1.0945 H81-C31=1.0946 H82-C33=1.0811 H83-C34=1.0807 H84-C35=1.0797 H85-C36=1.0806 H86-C37=1.0819 H87-C38=1.0821 H88-C39=1.0818 H89-C40=1.0887 H90-C40=1.0879 H91-C40=1.0879 H92-C41=1.0974 H93-C42=1.0940 H94-C42=1.0913 H95-C44=1.0814 H96-C45=1.0814 H97-C47=1.0931 H98-C47=1.0932 H99-C49=1.0816 H100-C50=1.0809 H101-C51=1.0806 H102-C52=1.0808 H103-C53=1.0809 H104-C54=1.0818 H105-C55=1.0814 H106-C56=1.0894 H107-C56=1.0867 H108-C56=1.0881 H109-C57=1.1009 H110-C58=1.0933 H111-C58=1.0933 H112-C60=1.0808 H113-C61=1.0822 H114-C63=1.0939 H115-C63=1.0952 H116-C65=1.0817 H117-C66=1.0810 H118-C67=1.0806 H119-C68=1.0810 H120-C69=1.0804 H121-C70=1.0814 H122-C71=1.0803 N123-Mo8=2.4050 N123-H124=1.0156 N123-H125=1.0148 N123-H126=1.0155 H124-N123=1.0156 H125-N123=1.0148 H126-N123=1.0155 C H Rav=1.0890 sigma=0.0080 Rmin=1.0797 Rmax=1.1089 63 C C Rav=1.4325 sigma=0.0662 Rmin=1.3807 Rmax=1.5697 54 N H Rav=1.0153 sigma=0.0004 Rmin=1.0148 Rmax=1.0156 3 N C Rav=1.4462 sigma=0.0101 Rmin=1.4317 Rmax=1.4594 9 Mo C Rav=2.8611 sigma=0.0000 Rmin=2.8611 Rmax=2.8611 1 Mo N Rav=2.0805 sigma=0.1713 Rmin=1.9553 Rmax=2.4050 5 selected bond angles (degree) -------------------- Mo8-N1-C2=115.94 C25-N1-C2=115.83 C25-N1-Mo8=128.00 C3-C2-N1=110.05 H20-C2-N1=112.31 H20-C2-C3=107.42 H21-C2-N1=110.81 H21-C2-C3=109.57 H21-C2-H20=106.55 N4-C3-C2=110.42 H22-C3-C2=107.83 H22-C3-N4=107.44 H23-C3-C2=110.86 H23-C3-N4=111.43 H23-C3-H22=108.72 C5-N4-C3=111.52 Mo8-N4-C3=107.03 Mo8-N4-C5=107.15 C11-N4-C3=111.89 C11-N4-C5=111.99 C11-N4-Mo8=106.92 C6-C5-N4=109.81 H18-C5-N4=107.27 H18-C5-C6=107.53 H19-C5-N4=111.43 H19-C5-C6=111.55 H19-C5-H18=109.09 N7-C6-C5=108.81 H16-C6-C5=108.04 H16-C6-N7=112.36 H17-C6-C5=109.89 H17-C6-N7=111.11 H17-C6-H16=106.57 Mo8-N7-C6=114.88 C41-N7-C6=114.85 C41-N7-Mo8=130.27 N4-Mo8-N1= 82.49 N7-Mo8-N1=112.27 N7-Mo8-N4= 83.07 N9-Mo8-N1=127.04 N9-Mo8-N4= 83.83 N9-Mo8-N7=116.42 C10-Mo8-N1=112.07 C10-Mo8-N4= 56.60 C10-Mo8-N7=113.10 C10-Mo8-N9= 27.78 N123-Mo8-N1= 98.11 N123-Mo8-N4=179.40 N123-Mo8-N7= 96.68 N123-Mo8-N9= 95.80 N123-Mo8-C10=123.08 C10-N9-Mo8=112.79 C57-N9-Mo8=129.57 C57-N9-C10=116.56 N9-C10-Mo8= 39.43 C11-C10-Mo8= 75.55 C11-C10-N9=108.93 H12-C10-Mo8=145.72 H12-C10-N9=112.84 H12-C10-C11=108.41 H13-C10-Mo8=104.25 H13-C10-N9=111.14 H13-C10-C11=109.32 H13-C10-H12=106.11 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=342.71 C3-C2-N1-C25=157.65 H20-C2-N1-Mo8=223.09 H20-C2-N1-C25= 38.03 H21-C2-N1-Mo8=104.05 H21-C2-N1-C25=278.99 N4-C3-C2-N1= 37.98 N4-C3-C2-H20=160.53 N4-C3-C2-H21=275.90 H22-C3-C2-N1=280.87 H22-C3-C2-H20= 43.42 H22-C3-C2-H21=158.79 H23-C3-C2-N1=161.97 H23-C3-C2-H20=284.52 H23-C3-C2-H21= 39.89 C5-N4-C3-C2= 77.59 C5-N4-C3-H22=194.94 C5-N4-C3-H23=313.93 Mo8-N4-C3-C2=320.71 Mo8-N4-C3-H22= 78.06 Mo8-N4-C3-H23=197.04 C11-N4-C3-C2=203.90 C11-N4-C3-H22=321.25 C11-N4-C3-H23= 80.24 C6-C5-N4-C3=205.43 C6-C5-N4-Mo8=322.24 C6-C5-N4-C11= 79.18 H18-C5-N4-C3=321.99 H18-C5-N4-Mo8= 78.81 H18-C5-N4-C11=195.74 H19-C5-N4-C3= 81.32 H19-C5-N4-Mo8=198.14 H19-C5-N4-C11=315.07 N7-C6-C5-N4= 44.29 N7-C6-C5-H18=287.89 N7-C6-C5-H19=168.32 H16-C6-C5-N4=166.53 H16-C6-C5-H18= 50.13 H16-C6-C5-H19=290.57 H17-C6-C5-N4=282.43 H17-C6-C5-H18=166.03 H17-C6-C5-H19= 46.47 Mo8-N7-C6-C5=330.96 Mo8-N7-C6-H16=211.37 Mo8-N7-C6-H17= 92.08 C41-N7-C6-C5=151.20 C41-N7-C6-H16= 31.62 C41-N7-C6-H17=272.32 N4-Mo8-N1-C2=356.62 N4-Mo8-N1-C25=182.40 N7-Mo8-N1-C2=277.31 N7-Mo8-N1-C25=103.09 N9-Mo8-N1-C2= 73.02 N9-Mo8-N1-C25=258.79 C10-Mo8-N1-C2= 45.89 C10-Mo8-N1-C25=231.66 N123-Mo8-N1-C2=176.63 N123-Mo8-N1-C25= 2.40 N1-Mo8-N4-C3= 24.00 N1-Mo8-N4-C5=264.26 N1-Mo8-N4-C11=144.04 N7-Mo8-N4-C3=137.65 N7-Mo8-N4-C5= 17.91 N7-Mo8-N4-C11=257.69 N9-Mo8-N4-C3=255.29 N9-Mo8-N4-C5=135.55 N9-Mo8-N4-C11= 15.33 C10-Mo8-N4-C3=261.26 C10-Mo8-N4-C5=141.52 C10-Mo8-N4-C11= 21.30 N123-Mo8-N4-C3=203.40 N123-Mo8-N4-C5= 83.66 N123-Mo8-N4-C11=323.44 N1-Mo8-N7-C6= 85.67 N1-Mo8-N7-C41=265.38 N4-Mo8-N7-C6= 6.73 N4-Mo8-N7-C41=186.45 N9-Mo8-N7-C6=287.18 N9-Mo8-N7-C41=106.89 C10-Mo8-N7-C6=317.63 C10-Mo8-N7-C41=137.34 N123-Mo8-N7-C6=187.28 N123-Mo8-N7-C41= 7.00 C10-N9-Mo8-N1=294.98 C10-N9-Mo8-N4= 10.73 C10-N9-Mo8-N7= 89.82 C10-N9-Mo8-N123=190.25 C57-N9-Mo8-N1=127.49 C57-N9-Mo8-N4=203.23 C57-N9-Mo8-N7=282.32 C57-N9-Mo8-C10=192.51 C57-N9-Mo8-N123= 22.76 Mo8-C10-N9-C57=169.24 C11-C10-N9-Mo8=326.35 C11-C10-N9-C57=135.60 H12-C10-N9-Mo8=205.91 H12-C10-N9-C57= 15.16 H13-C10-N9-Mo8= 86.86 H13-C10-N9-C57=256.10 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 312 : : # atomic orbitals 311 : : # shells 187 : : # electrons 313 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -168.8419477 -0.168842E+03 0.164E-04 0.95 0.0 T 2 -168.8419477 0.209900E-08 0.660E-04 0.95 13.5 T 3 -168.8419477 -0.209616E-08 0.204E-04 0.95 43.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6534608 -17.7816 ... ... ... ... 151 2.0000 -0.3660937 -9.9619 152 2.0000 -0.3614145 -9.8346 153 2.0000 -0.3160540 -8.6003 154 2.0000 -0.3105825 -8.4514 155 2.0000 -0.2971683 -8.0864 156 1.7456 -0.2567741 -6.9872 157 1.2544 -0.2547309 -6.9316 (HOMO) 158 -0.2198426 -5.9822 (LUMO) 159 -0.2189712 -5.9585 160 -0.2188659 -5.9556 161 -0.2180996 -5.9348 162 -0.2174174 -5.9162 ... ... ... 311 2.0260957 55.1329 ------------------------------------------------------------- HL-Gap 0.0348882 Eh 0.9494 eV Fermi-level -0.2466622 Eh -6.7120 eV SCC (total) 0 d, 0 h, 0 min, 0.190 sec SCC setup ... 0 min, 0.004 sec ( 1.935%) Dispersion ... 0 min, 0.005 sec ( 2.530%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.018 sec ( 9.280%) iterations ... 0 min, 0.055 sec ( 29.172%) molecular gradient ... 0 min, 0.106 sec ( 55.838%) printout ... 0 min, 0.002 sec ( 0.990%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.097826809253 Eh :: :: total w/o Gsasa/hb -166.042685451813 Eh :: :: gradient norm 0.000474798775 Eh/a0 :: :: HOMO-LUMO gap 0.949357467626 eV :: ::.................................................:: :: SCC energy -168.841947686918 Eh :: :: -> isotropic ES 0.063025556021 Eh :: :: -> anisotropic ES 0.037030527336 Eh :: :: -> anisotropic XC 0.105225976134 Eh :: :: -> dispersion -0.174437239480 Eh :: :: -> Gsolv -0.057088568786 Eh :: :: -> Gelec -0.001947211346 Eh :: :: -> Gsasa -0.059665237312 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.737364668148 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000278 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00047 estimated CPU time 78.25 min estimated wall time 9.78 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -10.09 4.97 8.01 9.11 14.43 15.35 eigval : 17.72 22.69 25.17 27.26 28.99 31.88 eigval : 32.23 35.33 43.56 44.15 52.09 53.49 eigval : 54.85 59.38 65.93 73.70 88.51 91.23 eigval : 101.68 110.29 116.40 121.30 138.83 140.86 eigval : 145.93 156.54 159.64 167.35 171.49 177.34 eigval : 178.00 197.08 202.83 205.28 208.84 220.82 eigval : 230.53 234.29 243.55 246.84 251.87 255.97 eigval : 261.58 270.27 278.17 286.68 288.99 295.15 eigval : 309.51 317.81 319.50 323.01 337.07 342.02 eigval : 346.97 355.70 364.91 370.14 370.70 372.16 eigval : 373.39 373.69 376.77 378.70 385.20 390.74 eigval : 400.60 403.66 410.59 413.72 424.85 426.98 eigval : 432.67 439.74 443.88 447.75 449.46 451.28 eigval : 491.18 492.18 494.49 520.13 523.25 529.38 eigval : 549.80 570.57 572.22 574.04 577.67 584.68 eigval : 590.48 591.37 591.56 610.48 611.30 612.01 eigval : 646.98 648.84 651.95 655.58 660.16 667.76 eigval : 680.40 701.73 704.50 736.15 739.54 743.50 eigval : 750.21 760.40 785.17 791.27 802.85 810.38 eigval : 818.73 827.93 829.05 835.00 836.20 839.98 eigval : 853.09 858.22 869.26 871.80 874.74 876.39 eigval : 877.08 877.98 880.68 881.08 884.66 885.98 eigval : 894.10 896.03 900.93 902.02 902.34 905.70 eigval : 910.89 912.89 914.57 919.66 925.84 926.69 eigval : 927.94 928.47 929.77 930.26 931.87 934.29 eigval : 934.49 935.78 937.23 939.41 954.23 964.16 eigval : 982.21 983.92 985.63 986.83 987.20 987.46 eigval : 1016.66 1020.77 1021.39 1026.74 1030.89 1034.57 eigval : 1050.75 1054.96 1062.18 1065.45 1070.73 1076.09 eigval : 1079.70 1082.92 1084.58 1085.25 1086.18 1087.14 eigval : 1098.39 1116.01 1121.03 1121.33 1123.25 1128.16 eigval : 1136.06 1138.31 1139.15 1146.85 1148.70 1152.89 eigval : 1153.47 1158.59 1162.19 1175.75 1181.07 1182.07 eigval : 1182.09 1182.78 1193.49 1198.16 1198.83 1199.78 eigval : 1200.01 1201.13 1204.40 1206.68 1209.51 1212.80 eigval : 1215.98 1218.77 1219.82 1224.07 1224.56 1225.70 eigval : 1225.90 1241.46 1244.87 1246.26 1249.42 1252.96 eigval : 1255.95 1261.31 1264.64 1268.50 1274.96 1275.20 eigval : 1276.63 1286.46 1292.36 1295.11 1295.89 1301.07 eigval : 1303.71 1304.67 1305.75 1307.57 1309.42 1323.06 eigval : 1323.95 1324.57 1325.06 1327.54 1327.83 1330.95 eigval : 1331.21 1331.81 1332.75 1335.22 1336.53 1346.32 eigval : 1348.80 1385.84 1391.38 1398.25 1418.71 1418.82 eigval : 1419.44 1438.25 1439.62 1439.75 1443.84 1451.67 eigval : 1454.83 1454.98 1458.69 1459.27 1462.81 1469.83 eigval : 1472.42 1478.92 1479.51 1480.15 1490.25 1492.69 eigval : 1494.56 1494.66 1498.86 1499.44 1501.45 1502.08 eigval : 1502.33 1507.12 1512.66 1516.18 1532.72 1537.41 eigval : 1578.12 1578.88 1580.20 1589.45 1590.44 1591.36 eigval : 1602.82 1602.94 1603.27 1606.51 1608.48 1609.25 eigval : 2723.64 2746.65 2802.48 2815.30 2842.81 2844.42 eigval : 2849.88 2852.69 2858.10 2863.89 2893.95 2901.65 eigval : 2933.46 2936.39 2948.70 2949.81 2952.34 2953.18 eigval : 2954.50 2954.57 2955.54 2958.30 2961.30 2966.83 eigval : 2969.01 2975.64 2982.97 3008.52 3012.71 3015.22 eigval : 3015.89 3016.04 3020.55 3024.47 3027.35 3037.27 eigval : 3037.58 3048.71 3052.36 3053.64 3056.88 3058.31 eigval : 3058.55 3059.01 3059.17 3063.76 3064.37 3064.55 eigval : 3065.70 3066.09 3068.90 3069.44 3071.08 3073.18 eigval : 3073.35 3074.81 3074.85 3076.50 3078.47 3084.57 eigval : 3085.26 3086.53 3094.47 3396.79 3411.77 3420.30 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6534610 -17.7816 ... ... ... ... 145 2.0000 -0.3901405 -10.6163 146 2.0000 -0.3861795 -10.5085 147 2.0000 -0.3817528 -10.3880 148 2.0000 -0.3798742 -10.3369 149 2.0000 -0.3773983 -10.2695 150 2.0000 -0.3752733 -10.2117 151 2.0000 -0.3660938 -9.9619 152 2.0000 -0.3614146 -9.8346 153 2.0000 -0.3160541 -8.6003 154 2.0000 -0.3105827 -8.4514 155 2.0000 -0.2971684 -8.0864 156 1.7456 -0.2567748 -6.9872 157 1.2544 -0.2547315 -6.9316 (HOMO) 158 -0.2198426 -5.9822 (LUMO) 159 -0.2189712 -5.9585 160 -0.2188659 -5.9556 161 -0.2180997 -5.9348 162 -0.2174174 -5.9162 163 -0.2167419 -5.8978 164 -0.2136018 -5.8124 165 -0.2115085 -5.7554 166 -0.2105298 -5.7288 167 -0.2101995 -5.7198 168 -0.2090974 -5.6898 ... ... ... 311 2.0260951 55.1329 ------------------------------------------------------------- HL-Gap 0.0348889 Eh 0.9494 eV Fermi-level -0.2466627 Eh -6.7120 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.269 26.949 7.710 2 6 C 3.884 0.041 19.832 6.331 3 6 C 3.919 0.004 20.453 6.428 4 7 N 3.568 -0.037 21.946 6.958 5 6 C 3.916 0.005 20.426 6.424 6 6 C 3.912 0.039 19.862 6.334 7 7 N 2.677 -0.265 26.858 7.697 8 42 Mo 5.171 -0.047 401.451 41.210 9 7 N 2.674 -0.279 27.205 7.747 10 6 C 3.927 0.042 19.809 6.325 11 6 C 3.918 0.006 20.422 6.423 12 1 H 0.924 0.010 2.885 2.656 13 1 H 0.923 0.012 2.851 2.641 14 1 H 0.924 0.060 2.203 2.321 15 1 H 0.923 0.019 2.751 2.594 16 1 H 0.923 0.010 2.885 2.656 17 1 H 0.922 0.007 2.938 2.681 18 1 H 0.924 0.063 2.167 2.302 19 1 H 0.923 0.021 2.724 2.581 20 1 H 0.923 0.012 2.857 2.643 21 1 H 0.922 0.003 3.000 2.709 22 1 H 0.924 0.063 2.160 2.298 23 1 H 0.923 0.020 2.738 2.588 24 6 C 3.751 -0.103 22.523 6.768 25 6 C 3.831 0.065 19.479 6.280 26 6 C 3.806 -0.073 21.888 6.660 27 6 C 2.968 0.017 27.626 8.621 28 6 C 2.923 -0.036 28.904 8.817 29 6 C 2.923 -0.039 28.973 8.827 30 6 C 2.970 0.006 27.889 8.662 31 6 C 3.813 -0.064 21.725 6.634 32 6 C 2.970 0.017 27.639 8.623 33 6 C 2.925 -0.035 28.875 8.812 34 6 C 2.919 -0.030 28.750 8.793 35 6 C 2.919 -0.033 28.810 8.802 36 6 C 2.919 -0.030 28.760 8.794 37 6 C 2.924 -0.040 28.985 8.829 38 6 C 2.922 -0.045 29.108 8.848 39 6 C 2.922 -0.044 29.086 8.844 40 6 C 3.751 -0.103 22.521 6.768 41 6 C 3.832 0.060 19.545 6.290 42 6 C 3.807 -0.068 21.799 6.646 43 6 C 2.968 0.008 27.834 8.654 44 6 C 2.924 -0.041 29.007 8.832 45 6 C 2.923 -0.041 29.010 8.833 46 6 C 2.972 0.009 27.818 8.651 47 6 C 3.813 -0.067 21.765 6.640 48 6 C 2.971 0.017 27.629 8.622 49 6 C 2.924 -0.039 28.978 8.828 50 6 C 2.919 -0.032 28.810 8.802 51 6 C 2.920 -0.035 28.881 8.813 52 6 C 2.919 -0.032 28.801 8.801 53 6 C 2.925 -0.038 28.936 8.822 54 6 C 2.922 -0.042 29.056 8.840 55 6 C 2.925 -0.043 29.068 8.842 56 6 C 3.751 -0.101 22.495 6.764 57 6 C 3.822 0.064 19.495 6.283 58 6 C 3.804 -0.071 21.847 6.654 59 6 C 2.965 0.013 27.714 8.635 60 6 C 2.924 -0.044 29.096 8.846 61 6 C 2.923 -0.043 29.079 8.843 62 6 C 2.969 0.006 27.875 8.660 63 6 C 3.813 -0.065 21.736 6.636 64 6 C 2.968 0.018 27.608 8.619 65 6 C 2.926 -0.039 28.972 8.827 66 6 C 2.918 -0.032 28.799 8.800 67 6 C 2.919 -0.036 28.892 8.815 68 6 C 2.919 -0.031 28.780 8.797 69 6 C 2.924 -0.036 28.889 8.814 70 6 C 2.923 -0.040 28.991 8.830 71 6 C 2.925 -0.039 28.975 8.827 72 1 H 0.925 0.032 2.555 2.500 73 1 H 0.925 0.032 2.564 2.504 74 1 H 0.925 0.031 2.574 2.509 75 1 H 0.923 0.030 2.583 2.513 76 1 H 0.924 0.033 2.540 2.492 77 1 H 0.924 0.044 2.394 2.419 78 1 H 0.925 0.063 2.159 2.298 79 1 H 0.925 0.019 2.743 2.590 80 1 H 0.924 0.044 2.394 2.420 81 1 H 0.924 0.043 2.415 2.430 82 1 H 0.926 0.028 2.612 2.527 83 1 H 0.926 0.026 2.641 2.541 84 1 H 0.926 0.025 2.663 2.552 85 1 H 0.926 0.026 2.645 2.543 86 1 H 0.925 0.026 2.640 2.541 87 1 H 0.925 0.020 2.733 2.585 88 1 H 0.925 0.023 2.682 2.561 89 1 H 0.925 0.033 2.540 2.492 90 1 H 0.925 0.028 2.613 2.528 91 1 H 0.925 0.027 2.632 2.537 92 1 H 0.924 0.040 2.453 2.449 93 1 H 0.924 0.045 2.388 2.416 94 1 H 0.924 0.026 2.638 2.540 95 1 H 0.925 0.024 2.673 2.557 96 1 H 0.925 0.024 2.680 2.560 97 1 H 0.924 0.046 2.372 2.408 98 1 H 0.924 0.044 2.399 2.422 99 1 H 0.925 0.028 2.616 2.529 100 1 H 0.926 0.028 2.620 2.531 101 1 H 0.926 0.027 2.629 2.535 102 1 H 0.926 0.028 2.608 2.526 103 1 H 0.926 0.031 2.579 2.511 104 1 H 0.925 0.027 2.629 2.536 105 1 H 0.925 0.027 2.624 2.533 106 1 H 0.925 0.037 2.494 2.470 107 1 H 0.925 0.029 2.596 2.520 108 1 H 0.925 0.027 2.628 2.535 109 1 H 0.923 0.040 2.452 2.449 110 1 H 0.924 0.036 2.505 2.475 111 1 H 0.924 0.032 2.558 2.501 112 1 H 0.926 0.027 2.629 2.536 113 1 H 0.925 0.022 2.710 2.574 114 1 H 0.924 0.046 2.373 2.409 115 1 H 0.924 0.046 2.371 2.408 116 1 H 0.925 0.027 2.631 2.537 117 1 H 0.926 0.028 2.621 2.532 118 1 H 0.926 0.026 2.641 2.541 119 1 H 0.926 0.027 2.635 2.538 120 1 H 0.926 0.027 2.622 2.532 121 1 H 0.925 0.021 2.715 2.577 122 1 H 0.926 0.030 2.587 2.515 123 7 N 3.254 -0.307 27.873 7.841 124 1 H 0.860 0.196 1.128 1.664 125 1 H 0.860 0.197 1.122 1.659 126 1 H 0.860 0.196 1.126 1.663 Mol. C6AA /au·bohr⁶ : 180036.043225 Mol. C8AA /au·bohr⁸ : 4716308.541862 Mol. α(0) /au : 675.817976 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 3.225 -- 25 C 1.024 2 C 1.009 8 Mo 0.961 2 6 C 3.993 -- 1 N 1.009 3 C 0.984 20 H 0.958 21 H 0.948 3 6 C 3.978 -- 2 C 0.984 4 N 0.976 23 H 0.966 22 H 0.950 4 7 N 3.518 -- 11 C 0.977 3 C 0.976 5 C 0.974 8 Mo 0.475 5 6 C 3.978 -- 6 C 0.986 4 N 0.974 19 H 0.967 18 H 0.953 6 6 C 3.994 -- 7 N 1.008 5 C 0.986 16 H 0.960 17 H 0.949 7 7 N 3.247 -- 41 C 1.026 6 C 1.008 8 Mo 0.994 8 42 Mo 4.712 -- 7 N 0.994 1 N 0.961 9 N 0.938 4 N 0.475 123 N 0.411 9 7 N 3.203 -- 57 C 1.028 10 C 1.010 8 Mo 0.938 10 6 C 3.993 -- 9 N 1.010 11 C 0.980 12 H 0.959 13 H 0.945 11 6 C 3.974 -- 10 C 0.980 4 N 0.977 15 H 0.966 14 H 0.953 12 1 H 0.999 -- 10 C 0.959 13 1 H 0.999 -- 10 C 0.945 14 1 H 0.996 -- 11 C 0.953 15 1 H 0.999 -- 11 C 0.966 16 1 H 0.999 -- 6 C 0.960 17 1 H 0.999 -- 6 C 0.949 18 1 H 0.996 -- 5 C 0.953 19 1 H 0.999 -- 5 C 0.967 20 1 H 0.999 -- 2 C 0.958 21 1 H 0.998 -- 2 C 0.948 22 1 H 0.996 -- 3 C 0.950 23 1 H 0.999 -- 3 C 0.966 24 6 C 3.995 -- 25 C 0.994 74 H 0.987 72 H 0.984 73 H 0.983 25 6 C 3.985 -- 1 N 1.024 24 C 0.994 75 H 0.935 26 C 0.929 26 6 C 3.991 -- 27 C 1.028 76 H 0.974 77 H 0.955 25 C 0.929 27 6 C 3.988 -- 39 C 1.408 28 C 1.384 26 C 1.028 30 C 0.103 28 6 C 3.988 -- 29 C 1.460 27 C 1.384 78 H 0.933 38 C 0.106 29 6 C 3.992 -- 28 C 1.460 30 C 1.399 79 H 0.966 39 C 0.107 30 6 C 3.984 -- 38 C 1.414 29 C 1.399 31 C 1.001 27 C 0.103 31 6 C 3.997 -- 32 C 1.003 30 C 1.001 81 H 0.961 80 H 0.959 32 6 C 3.988 -- 37 C 1.415 33 C 1.408 31 C 1.003 35 C 0.110 33 6 C 3.992 -- 34 C 1.451 32 C 1.408 82 H 0.970 36 C 0.112 34 6 C 3.993 -- 33 C 1.451 35 C 1.434 83 H 0.971 37 C 0.110 35 6 C 3.992 -- 36 C 1.440 34 C 1.434 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 37 C 1.441 35 C 1.440 85 H 0.971 33 C 0.112 37 6 C 3.991 -- 36 C 1.441 32 C 1.415 86 H 0.969 34 C 0.110 38 6 C 3.990 -- 39 C 1.443 30 C 1.414 87 H 0.969 28 C 0.106 39 6 C 3.988 -- 38 C 1.443 27 C 1.408 88 H 0.969 29 C 0.107 40 6 C 3.995 -- 41 C 0.988 91 H 0.986 90 H 0.986 89 H 0.983 41 6 C 3.988 -- 7 N 1.026 40 C 0.988 42 C 0.937 92 H 0.932 42 6 C 3.993 -- 43 C 1.024 94 H 0.971 93 H 0.961 41 C 0.937 43 6 C 3.987 -- 55 C 1.402 44 C 1.398 42 C 1.024 46 C 0.104 44 6 C 3.990 -- 45 C 1.456 43 C 1.398 95 H 0.969 54 C 0.105 45 6 C 3.991 -- 44 C 1.456 46 C 1.404 96 H 0.970 55 C 0.108 46 6 C 3.982 -- 54 C 1.411 45 C 1.404 47 C 0.997 43 C 0.104 47 6 C 3.997 -- 48 C 1.000 46 C 0.997 98 H 0.964 97 H 0.963 48 6 C 3.987 -- 49 C 1.418 53 C 1.406 47 C 1.000 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.418 99 H 0.969 52 C 0.109 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.432 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.453 51 C 1.432 102 H 0.971 49 C 0.109 53 6 C 3.992 -- 52 C 1.453 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.449 46 C 1.411 104 H 0.969 44 C 0.105 55 6 C 3.988 -- 54 C 1.449 43 C 1.402 105 H 0.968 45 C 0.108 56 6 C 3.994 -- 108 H 0.987 57 C 0.985 107 H 0.979 106 H 0.979 57 6 C 3.985 -- 9 N 1.028 56 C 0.985 58 C 0.936 109 H 0.929 58 6 C 3.988 -- 59 C 1.024 110 H 0.970 111 H 0.969 57 C 0.936 59 6 C 3.987 -- 60 C 1.404 71 C 1.395 58 C 1.024 62 C 0.104 60 6 C 3.989 -- 61 C 1.446 59 C 1.404 112 H 0.968 70 C 0.107 61 6 C 3.991 -- 60 C 1.446 62 C 1.413 113 H 0.969 71 C 0.106 62 6 C 3.983 -- 61 C 1.413 70 C 1.399 63 C 1.010 59 C 0.104 63 6 C 3.997 -- 62 C 1.010 64 C 0.996 114 H 0.960 115 H 0.957 64 6 C 3.987 -- 69 C 1.417 65 C 1.406 63 C 0.996 67 C 0.110 65 6 C 3.991 -- 66 C 1.451 64 C 1.406 116 H 0.970 68 C 0.112 66 6 C 3.992 -- 65 C 1.451 67 C 1.432 117 H 0.971 69 C 0.110 67 6 C 3.992 -- 68 C 1.442 66 C 1.432 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 67 C 1.442 69 C 1.440 119 H 0.971 65 C 0.112 69 6 C 3.992 -- 68 C 1.440 64 C 1.417 120 H 0.967 66 C 0.110 70 6 C 3.990 -- 71 C 1.460 62 C 1.399 121 H 0.968 60 C 0.107 71 6 C 3.990 -- 70 C 1.460 59 C 1.395 122 H 0.964 61 C 0.106 72 1 H 0.999 -- 24 C 0.984 73 1 H 0.999 -- 24 C 0.983 74 1 H 0.999 -- 24 C 0.987 75 1 H 0.998 -- 25 C 0.935 76 1 H 0.998 -- 26 C 0.974 77 1 H 0.997 -- 26 C 0.955 78 1 H 0.995 -- 28 C 0.933 79 1 H 0.999 -- 29 C 0.966 80 1 H 0.998 -- 31 C 0.959 81 1 H 0.997 -- 31 C 0.961 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.971 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.999 -- 39 C 0.969 89 1 H 0.999 -- 40 C 0.983 90 1 H 0.999 -- 40 C 0.986 91 1 H 0.999 -- 40 C 0.986 92 1 H 0.998 -- 41 C 0.932 93 1 H 0.997 -- 42 C 0.961 94 1 H 0.999 -- 42 C 0.971 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.998 -- 47 C 0.963 98 1 H 0.997 -- 47 C 0.964 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.968 106 1 H 0.998 -- 56 C 0.979 107 1 H 0.999 -- 56 C 0.979 108 1 H 0.999 -- 56 C 0.987 109 1 H 0.998 -- 57 C 0.929 110 1 H 0.998 -- 58 C 0.970 111 1 H 0.998 -- 58 C 0.969 112 1 H 0.999 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.960 115 1 H 0.998 -- 63 C 0.957 116 1 H 0.999 -- 65 C 0.970 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.967 121 1 H 0.999 -- 70 C 0.968 122 1 H 0.999 -- 71 C 0.964 123 7 N 3.305 -- 126 H 0.940 124 H 0.940 125 H 0.939 8 Mo 0.411 124 1 H 0.961 -- 123 N 0.940 125 1 H 0.960 -- 123 N 0.939 126 1 H 0.961 -- 123 N 0.940 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.476 0.776 0.036 full: -0.422 0.268 -0.128 1.311 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -13.334 -5.284 5.987 -10.541 19.454 7.347 q+dip: -14.146 -2.099 16.382 -10.626 15.962 -2.236 full: -16.130 -0.757 15.931 -9.156 16.498 0.199 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 881.0971327 center of mass at/Å : -2.8168086 -4.2198666 4.4571861 moments of inertia/u·Å² : 0.6339737E+04 0.3102790E+05 0.3410752E+05 rotational constants/cm⁻¹ : 0.2659043E-02 0.5433056E-03 0.4942497E-03 * 121 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4458845 2 6 C 3 6 C 1.5315709 3 6 C 4 7 N 1.4573192 4 7 N 5 6 C 1.4593545 5 6 C 6 6 C 1.5283147 6 6 C 7 7 N 1.4450939 1 7 N 8 42 Mo 1.9659600 4 7 N 8 42 Mo 2.1051887 (max) 7 7 N 8 42 Mo 1.9553006 8 42 Mo 9 7 N 1.9710288 9 7 N 10 6 C 1.4465635 4 7 N 11 6 C 1.4590675 10 6 C 11 6 C 1.5339325 10 6 C 12 1 H 1.0975195 10 6 C 13 1 H 1.1031126 11 6 C 14 1 H 1.0932133 11 6 C 15 1 H 1.1015749 6 6 C 16 1 H 1.0996760 6 6 C 17 1 H 1.1068403 5 6 C 18 1 H 1.0930059 5 6 C 19 1 H 1.1013505 2 6 C 20 1 H 1.1003815 2 6 C 21 1 H 1.1088834 3 6 C 22 1 H 1.0911561 3 6 C 23 1 H 1.1018447 1 7 N 25 6 C 1.4374317 24 6 C 25 6 C 1.5362840 27 6 C 28 6 C 1.3930296 28 6 C 29 6 C 1.3814030 29 6 C 30 6 C 1.3909437 32 6 C 33 6 C 1.3904921 33 6 C 34 6 C 1.3832403 34 6 C 35 6 C 1.3852608 35 6 C 36 6 C 1.3840666 32 6 C 37 6 C 1.3889890 36 6 C 37 6 C 1.3848767 30 6 C 38 6 C 1.3880719 27 6 C 39 6 C 1.3894182 38 6 C 39 6 C 1.3843029 7 7 N 41 6 C 1.4316982 40 6 C 41 6 C 1.5374794 43 6 C 44 6 C 1.3911875 44 6 C 45 6 C 1.3815817 45 6 C 46 6 C 1.3899663 48 6 C 49 6 C 1.3880719 49 6 C 50 6 C 1.3850926 50 6 C 51 6 C 1.3839751 51 6 C 52 6 C 1.3856242 48 6 C 53 6 C 1.3906823 52 6 C 53 6 C 1.3826130 46 6 C 54 6 C 1.3882089 43 6 C 55 6 C 1.3903567 54 6 C 55 6 C 1.3829736 9 7 N 57 6 C 1.4335933 56 6 C 57 6 C 1.5404059 59 6 C 60 6 C 1.3910146 60 6 C 61 6 C 1.3839659 61 6 C 62 6 C 1.3882947 64 6 C 65 6 C 1.3909338 65 6 C 66 6 C 1.3829076 66 6 C 67 6 C 1.3854884 67 6 C 68 6 C 1.3841495 64 6 C 69 6 C 1.3880586 68 6 C 69 6 C 1.3849189 62 6 C 70 6 C 1.3905131 59 6 C 71 6 C 1.3919897 70 6 C 71 6 C 1.3807334 24 6 C 72 1 H 1.0882386 24 6 C 73 1 H 1.0869652 24 6 C 74 1 H 1.0883316 25 6 C 75 1 H 1.1022496 26 6 C 76 1 H 1.0916437 26 6 C 77 1 H 1.0929108 28 6 C 78 1 H 1.0853677 29 6 C 79 1 H 1.0821244 31 6 C 80 1 H 1.0944613 31 6 C 81 1 H 1.0945598 33 6 C 82 1 H 1.0810979 34 6 C 83 1 H 1.0807080 35 6 C 84 1 H 1.0796949 36 6 C 85 1 H 1.0805560 37 6 C 86 1 H 1.0818780 38 6 C 87 1 H 1.0821406 39 6 C 88 1 H 1.0818065 40 6 C 89 1 H 1.0887434 40 6 C 90 1 H 1.0879135 40 6 C 91 1 H 1.0878659 41 6 C 92 1 H 1.0973856 42 6 C 93 1 H 1.0939518 42 6 C 94 1 H 1.0912683 44 6 C 95 1 H 1.0813541 45 6 C 96 1 H 1.0813555 47 6 C 97 1 H 1.0931178 47 6 C 98 1 H 1.0932408 49 6 C 99 1 H 1.0816449 50 6 C 100 1 H 1.0809481 51 6 C 101 1 H 1.0805790 52 6 C 102 1 H 1.0808376 53 6 C 103 1 H 1.0808812 54 6 C 104 1 H 1.0818227 55 6 C 105 1 H 1.0813910 56 6 C 106 1 H 1.0893722 56 6 C 107 1 H 1.0867500 56 6 C 108 1 H 1.0881395 57 6 C 109 1 H 1.1008988 58 6 C 110 1 H 1.0932762 58 6 C 111 1 H 1.0932675 60 6 C 112 1 H 1.0808074 61 6 C 113 1 H 1.0821677 63 6 C 114 1 H 1.0939463 63 6 C 115 1 H 1.0951777 65 6 C 116 1 H 1.0817264 66 6 C 117 1 H 1.0810005 67 6 C 118 1 H 1.0806326 68 6 C 119 1 H 1.0809626 69 6 C 120 1 H 1.0803726 70 6 C 121 1 H 1.0813929 71 6 C 122 1 H 1.0803282 123 7 N 124 1 H 1.0155737 123 7 N 125 1 H 1.0147922 (min) 123 7 N 126 1 H 1.0155474 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0890129 1.1088834 1.0796949 6 C 6 C 42 1.4079853 1.5404059 1.3807334 1 H 7 N 3 1.0153044 1.0155737 1.0147922 6 C 7 N 9 1.4462229 1.4593545 1.4316982 7 N 42 Mo 4 1.9993695 2.1051887 1.9553006 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -10.09 4.97 8.01 9.11 14.43 15.35 eigval : 17.72 22.69 25.17 27.26 28.99 31.88 eigval : 32.23 35.33 43.56 44.15 52.09 53.49 eigval : 54.85 59.38 65.93 73.70 88.51 91.23 eigval : 101.68 110.29 116.40 121.30 138.83 140.86 eigval : 145.93 156.54 159.64 167.35 171.49 177.34 eigval : 178.00 197.08 202.83 205.28 208.84 220.82 eigval : 230.53 234.29 243.55 246.84 251.87 255.97 eigval : 261.58 270.27 278.17 286.68 288.99 295.15 eigval : 309.51 317.81 319.50 323.01 337.07 342.02 eigval : 346.97 355.70 364.91 370.14 370.70 372.16 eigval : 373.39 373.69 376.77 378.70 385.20 390.74 eigval : 400.60 403.66 410.59 413.72 424.85 426.98 eigval : 432.67 439.74 443.88 447.75 449.46 451.28 eigval : 491.18 492.18 494.49 520.13 523.25 529.38 eigval : 549.80 570.57 572.22 574.04 577.67 584.68 eigval : 590.48 591.37 591.56 610.48 611.30 612.01 eigval : 646.98 648.84 651.95 655.58 660.16 667.76 eigval : 680.40 701.73 704.50 736.15 739.54 743.50 eigval : 750.21 760.40 785.17 791.27 802.85 810.38 eigval : 818.73 827.93 829.05 835.00 836.20 839.98 eigval : 853.09 858.22 869.26 871.80 874.74 876.39 eigval : 877.08 877.98 880.68 881.08 884.66 885.98 eigval : 894.10 896.03 900.93 902.02 902.34 905.70 eigval : 910.89 912.89 914.57 919.66 925.84 926.69 eigval : 927.94 928.47 929.77 930.26 931.87 934.29 eigval : 934.49 935.78 937.23 939.41 954.23 964.16 eigval : 982.21 983.92 985.63 986.83 987.20 987.46 eigval : 1016.66 1020.77 1021.39 1026.74 1030.89 1034.57 eigval : 1050.75 1054.96 1062.18 1065.45 1070.73 1076.09 eigval : 1079.70 1082.92 1084.58 1085.25 1086.18 1087.14 eigval : 1098.39 1116.01 1121.03 1121.33 1123.25 1128.16 eigval : 1136.06 1138.31 1139.15 1146.85 1148.70 1152.89 eigval : 1153.47 1158.59 1162.19 1175.75 1181.07 1182.07 eigval : 1182.09 1182.78 1193.49 1198.16 1198.83 1199.78 eigval : 1200.01 1201.13 1204.40 1206.68 1209.51 1212.80 eigval : 1215.98 1218.77 1219.82 1224.07 1224.56 1225.70 eigval : 1225.90 1241.46 1244.87 1246.26 1249.42 1252.96 eigval : 1255.95 1261.31 1264.64 1268.50 1274.96 1275.20 eigval : 1276.63 1286.46 1292.36 1295.11 1295.89 1301.07 eigval : 1303.71 1304.67 1305.75 1307.57 1309.42 1323.06 eigval : 1323.95 1324.57 1325.06 1327.54 1327.83 1330.95 eigval : 1331.21 1331.81 1332.75 1335.22 1336.53 1346.32 eigval : 1348.80 1385.84 1391.38 1398.25 1418.71 1418.82 eigval : 1419.44 1438.25 1439.62 1439.75 1443.84 1451.67 eigval : 1454.83 1454.98 1458.69 1459.27 1462.81 1469.83 eigval : 1472.42 1478.92 1479.51 1480.15 1490.25 1492.69 eigval : 1494.56 1494.66 1498.86 1499.44 1501.45 1502.08 eigval : 1502.33 1507.12 1512.66 1516.18 1532.72 1537.41 eigval : 1578.12 1578.88 1580.20 1589.45 1590.44 1591.36 eigval : 1602.82 1602.94 1603.27 1606.51 1608.48 1609.25 eigval : 2723.64 2746.65 2802.48 2815.30 2842.81 2844.42 eigval : 2849.88 2852.69 2858.10 2863.89 2893.95 2901.65 eigval : 2933.46 2936.39 2948.70 2949.81 2952.34 2953.18 eigval : 2954.50 2954.57 2955.54 2958.30 2961.30 2966.83 eigval : 2969.01 2975.64 2982.97 3008.52 3012.71 3015.22 eigval : 3015.89 3016.04 3020.55 3024.47 3027.35 3037.27 eigval : 3037.58 3048.71 3052.36 3053.64 3056.88 3058.31 eigval : 3058.55 3059.01 3059.17 3063.76 3064.37 3064.55 eigval : 3065.70 3066.09 3068.90 3069.44 3071.08 3073.18 eigval : 3073.35 3074.81 3074.85 3076.50 3078.47 3084.57 eigval : 3085.26 3086.53 3094.47 3396.79 3411.77 3420.30 reduced masses (amu) 1: 14.35 2: 15.42 3: 19.53 4: 19.90 5: 11.79 6: 14.84 7: 13.77 8: 17.83 9: 16.32 10: 12.05 11: 11.71 12: 14.62 13: 10.83 14: 11.37 15: 10.45 16: 9.98 17: 10.57 18: 11.74 19: 12.66 20: 11.53 21: 11.41 22: 11.51 23: 11.15 24: 13.86 25: 11.03 26: 10.57 27: 10.61 28: 10.73 29: 14.50 30: 10.71 31: 13.15 32: 12.41 33: 14.28 34: 9.22 35: 12.22 36: 16.56 37: 13.37 38: 16.26 39: 14.73 40: 13.84 41: 8.91 42: 14.39 43: 11.64 44: 15.49 45: 11.08 46: 11.02 47: 12.69 48: 12.07 49: 4.72 50: 11.38 51: 9.83 52: 8.15 53: 9.88 54: 9.29 55: 15.44 56: 10.64 57: 11.08 58: 12.95 59: 13.50 60: 10.78 61: 10.93 62: 10.98 63: 9.89 64: 13.36 65: 37.74 66: 12.08 67: 12.98 68: 14.00 69: 11.96 70: 8.78 71: 8.87 72: 8.86 73: 8.90 74: 8.96 75: 8.43 76: 10.20 77: 9.04 78: 8.97 79: 11.78 80: 7.46 81: 8.19 82: 10.28 83: 9.32 84: 10.43 85: 11.84 86: 10.17 87: 10.67 88: 10.77 89: 11.37 90: 12.03 91: 10.58 92: 9.78 93: 10.36 94: 11.19 95: 11.05 96: 12.42 97: 11.02 98: 10.22 99: 10.32 100: 9.93 101: 9.60 102: 10.05 103: 11.16 104: 11.14 105: 11.09 106: 11.16 107: 11.13 108: 11.18 109: 9.71 110: 10.11 111: 9.90 112: 10.34 113: 10.26 114: 9.69 115: 10.73 116: 9.84 117: 10.42 118: 3.78 119: 5.57 120: 4.65 121: 7.86 122: 6.50 123: 6.67 124: 6.51 125: 9.16 126: 9.52 127: 8.23 128: 8.46 129: 7.44 130: 9.50 131: 8.08 132: 8.74 133: 7.78 134: 8.05 135: 6.83 136: 4.62 137: 3.56 138: 3.41 139: 3.34 140: 3.35 141: 8.80 142: 5.90 143: 7.80 144: 9.08 145: 5.04 146: 4.02 147: 3.99 148: 3.75 149: 5.88 150: 6.19 151: 7.62 152: 3.37 153: 3.59 154: 3.21 155: 4.06 156: 5.69 157: 4.22 158: 4.11 159: 4.97 160: 3.81 161: 5.03 162: 3.81 163: 3.89 164: 4.17 165: 4.10 166: 3.67 167: 7.54 168: 7.68 169: 7.97 170: 7.70 171: 8.44 172: 10.63 173: 10.78 174: 10.72 175: 8.19 176: 8.66 177: 8.62 178: 8.08 179: 7.73 180: 7.52 181: 6.69 182: 7.13 183: 8.13 184: 6.39 185: 7.07 186: 7.90 187: 7.36 188: 7.30 189: 6.79 190: 6.76 191: 6.85 192: 7.79 193: 7.39 194: 4.10 195: 6.51 196: 4.71 197: 4.33 198: 6.99 199: 3.00 200: 4.35 201: 3.79 202: 5.25 203: 2.31 204: 2.65 205: 3.87 206: 6.10 207: 2.40 208: 8.58 209: 1.33 210: 4.56 211: 1.35 212: 1.35 213: 4.98 214: 2.44 215: 2.32 216: 2.34 217: 2.53 218: 2.18 219: 2.43 220: 2.90 221: 5.23 222: 5.80 223: 6.08 224: 6.15 225: 5.48 226: 7.45 227: 4.59 228: 5.77 229: 7.69 230: 5.33 231: 4.63 232: 4.61 233: 6.75 234: 7.10 235: 6.22 236: 4.74 237: 4.65 238: 5.59 239: 6.79 240: 7.66 241: 6.53 242: 3.74 243: 3.28 244: 3.96 245: 3.39 246: 4.50 247: 6.62 248: 5.11 249: 4.47 250: 4.23 251: 3.92 252: 3.90 253: 10.97 254: 7.92 255: 7.63 256: 6.15 257: 9.45 258: 6.82 259: 9.59 260: 10.25 261: 7.78 262: 4.56 263: 4.73 264: 4.03 265: 3.81 266: 3.09 267: 3.07 268: 3.08 269: 9.41 270: 9.29 271: 9.25 272: 8.71 273: 8.64 274: 8.57 275: 1.98 276: 1.95 277: 2.05 278: 2.21 279: 2.26 280: 2.27 281: 2.24 282: 2.18 283: 2.17 284: 8.96 285: 8.74 286: 8.92 287: 1.94 288: 1.74 289: 1.72 290: 2.77 291: 8.22 292: 9.36 293: 1.79 294: 1.65 295: 9.48 296: 1.69 297: 1.72 298: 1.69 299: 1.81 300: 1.81 301: 11.53 302: 11.50 303: 11.54 304: 11.48 305: 11.47 306: 11.47 307: 11.49 308: 11.48 309: 11.47 310: 11.49 311: 11.50 312: 11.51 313: 1.77 314: 1.79 315: 1.78 316: 1.73 317: 1.72 318: 1.72 319: 1.70 320: 1.73 321: 1.59 322: 1.59 323: 1.72 324: 1.58 325: 1.92 326: 1.97 327: 1.79 328: 1.90 329: 1.51 330: 1.77 331: 1.70 332: 1.55 333: 1.98 334: 1.72 335: 1.57 336: 1.48 337: 1.67 338: 1.67 339: 1.71 340: 1.82 341: 1.83 342: 1.84 343: 1.85 344: 1.81 345: 1.92 346: 1.71 347: 1.35 348: 1.54 349: 1.57 350: 1.78 351: 1.79 352: 1.77 353: 1.79 354: 1.77 355: 1.77 356: 1.77 357: 1.83 358: 1.76 359: 1.76 360: 1.87 361: 1.77 362: 1.87 363: 1.83 364: 1.84 365: 1.78 366: 1.88 367: 1.85 368: 1.87 369: 1.83 370: 1.86 371: 1.86 372: 1.92 373: 1.87 374: 1.90 375: 1.90 376: 1.26 377: 2.06 378: 2.02 IR intensities (km·mol⁻¹) 1: 0.01 2: 0.03 3: 0.02 4: 0.01 5: 0.01 6: 0.03 7: 0.29 8: 0.00 9: 0.03 10: 0.12 11: 0.04 12: 0.14 13: 0.04 14: 0.08 15: 0.09 16: 0.01 17: 0.03 18: 0.07 19: 0.10 20: 0.02 21: 0.04 22: 0.07 23: 0.10 24: 0.08 25: 0.06 26: 0.32 27: 0.13 28: 0.22 29: 0.83 30: 1.63 31: 2.10 32: 0.24 33: 2.99 34: 9.18 35: 8.55 36: 7.69 37: 5.46 38: 1.98 39: 1.14 40: 0.71 41: 1.87 42: 1.78 43: 0.26 44: 2.16 45: 0.86 46: 5.46 47: 3.93 48: 0.56 49: 0.61 50: 1.46 51: 0.31 52: 0.85 53: 1.29 54: 1.67 55: 1.20 56: 0.74 57: 2.43 58: 8.21 59: 7.56 60: 2.04 61: 1.60 62: 2.73 63: 0.17 64: 4.24 65: 27.97 66: 2.78 67: 7.65 68: 7.57 69: 6.45 70: 3.69 71: 0.21 72: 0.03 73: 0.03 74: 0.31 75: 0.50 76: 1.09 77: 0.58 78: 0.27 79: 9.54 80: 8.18 81: 23.16 82: 1.96 83: 0.78 84: 8.65 85: 29.35 86: 14.97 87: 22.86 88: 22.38 89: 34.30 90:114.41 91: 0.69 92: 10.74 93: 0.83 94: 10.58 95: 5.11 96: 23.46 97: 9.85 98: 2.69 99: 3.01 100: 7.48 101: 2.10 102: 7.24 103: 0.26 104: 0.22 105: 0.09 106: 0.28 107: 0.05 108: 0.15 109: 8.86 110: 4.36 111: 4.70 112: 0.35 113: 0.94 114: 3.38 115: 0.25 116: 8.82 117: 3.47 118: 13.18 119: 9.73 120: 19.03 121: 14.15 122: 18.45 123: 2.70 124: 14.44 125: 2.01 126: 3.67 127: 9.15 128: 1.32 129: 7.84 130: 4.75 131: 25.09 132: 10.53 133: 50.76 134: 21.58 135: 33.78 136: 9.20 137: 1.63 138: 0.06 139: 0.16 140: 0.19 141: 0.55 142: 2.27 143: 6.26 144: 6.59 145: 19.97 146: 1.78 147: 3.45 148: 0.41 149: 10.68 150: 3.49 151: 5.37 152: 0.25 153: 0.79 154: 0.72 155: 0.28 156: 5.14 157: 1.51 158: 0.10 159: 5.62 160: 0.01 161: 4.88 162: 0.73 163: 1.65 164: 2.63 165: 1.25 166: 1.10 167: 10.10 168: 13.87 169: 43.67 170: 26.82 171:147.60 172: 1.28 173: 1.11 174: 2.48 175: 11.30 176: 7.20 177: 1.86 178: 3.03 179: 9.50 180: 14.89 181: 9.45 182: 29.09 183: 38.08 184: 2.10 185: 88.53 186: 18.53 187: 72.84 188: 14.00 189: 0.50 190: 0.33 191: 0.73 192: 72.99 193: 3.44 194: 1.41 195: 36.40 196: 6.42 197: 3.50 198: 58.49 199: 2.51 200: 21.33 201: 5.29 202:109.15 203: 21.54 204:148.11 205: 75.30 206: 17.87 207: 3.09 208:157.25 209: 0.08 210: 89.36 211: 1.50 212: 0.54 213: 66.10 214: 11.59 215: 5.43 216: 5.55 217: 0.72 218: 5.23 219: 9.95 220: 57.79 221: 26.11 222: 78.06 223: 8.15 224: 51.59 225: 31.32 226: 16.00 227: 2.77 228: 28.30 229: 18.13 230: 24.81 231: 15.98 232: 17.09 233: 34.59 234: 5.73 235: 2.09 236: 1.53 237: 1.21 238: 42.55 239: 3.93 240: 4.36 241: 2.78 242: 7.00 243: 0.62 244: 9.52 245: 0.70 246: 41.95 247: 4.73 248: 7.83 249: 20.36 250: 61.41 251: 24.64 252: 22.96 253: 2.12 254: 0.31 255: 2.93 256: 15.72 257: 0.60 258: 12.03 259: 6.10 260: 2.66 261: 22.35 262: 5.72 263: 31.26 264: 6.26 265: 4.62 266: 1.52 267: 1.61 268: 3.48 269: 3.92 270: 2.18 271: 2.25 272: 4.02 273: 1.77 274: 1.77 275: 0.07 276: 0.43 277: 3.72 278: 1.46 279: 1.02 280: 0.99 281: 0.05 282: 4.49 283: 4.62 284: 7.74 285: 3.66 286: 4.85 287: 5.16 288: 4.88 289: 5.24 290: 9.23 291: 75.40 292: 35.01 293: 1.80 294: 2.22 295: 22.28 296: 6.37 297: 7.47 298: 3.04 299: 59.42 300: 59.31 301: 0.59 302: 2.75 303: 0.88 304: 0.78 305: 0.16 306: 0.13 307: 12.54 308: 11.28 309: 13.97 310: 13.42 311: 36.76 312: 20.78 313:175.12 314:137.68 315: 94.28 316:133.04 317: 15.58 318: 31.92 319:254.84 320:153.58 321:228.60 322:216.28 323: 76.93 324:157.11 325: 42.26 326: 37.47 327: 49.72 328:112.01 329:102.25 330: 13.07 331: 39.96 332: 71.77 333: 38.57 334: 37.11 335: 68.71 336: 72.98 337: 86.87 338: 75.19 339: 29.11 340: 66.02 341: 33.09 342: 85.22 343: 57.94 344: 75.85 345: 68.62 346: 60.70 347: 51.00 348: 54.32 349: 46.74 350: 40.55 351: 54.51 352: 29.23 353: 41.23 354: 31.77 355: 22.35 356: 55.11 357:138.39 358: 2.43 359: 1.26 360: 76.82 361: 16.32 362:196.60 363: 81.01 364:111.97 365: 58.00 366: 34.59 367:114.85 368:147.68 369: 58.33 370: 88.91 371:119.21 372: 48.51 373: 30.54 374: 47.39 375: 67.21 376: 43.60 377: 11.08 378: 16.54 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: 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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 inverting freq 1 10.094953425709683 ................................................... : SETUP : :.................................................: : # frequencies 372 : : # 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 10.09 -2.38289 ( 0.17%) -1.53051 ( 99.83%) -1.53193 2 4.97 -2.80243 ( 0.01%) -1.74028 ( 99.99%) -1.74039 3 8.01 -2.52018 ( 0.07%) -1.59916 ( 99.93%) -1.59977 4 9.11 -2.44385 ( 0.11%) -1.56100 ( 99.89%) -1.56197 5 14.43 -2.17139 ( 0.69%) -1.42474 ( 99.31%) -1.42988 6 15.35 -2.13473 ( 0.88%) -1.40640 ( 99.12%) -1.41281 7 17.72 -2.04972 ( 1.55%) -1.36388 ( 98.45%) -1.37452 8 22.69 -1.90339 ( 4.07%) -1.29065 ( 95.93%) -1.31557 9 25.17 -1.84178 ( 6.04%) -1.25982 ( 93.96%) -1.29496 10 27.26 -1.79478 ( 8.11%) -1.23629 ( 91.89%) -1.28160 11 28.99 -1.75824 ( 10.16%) -1.21799 ( 89.84%) -1.27286 12 31.88 -1.70208 ( 14.18%) -1.18986 ( 85.82%) -1.26251 13 32.23 -1.69568 ( 14.72%) -1.18665 ( 85.28%) -1.26158 14 35.33 -1.64129 ( 19.96%) -1.15940 ( 80.04%) -1.25559 15 43.56 -1.51761 ( 36.56%) -1.09737 ( 63.44%) -1.25100 16 44.15 -1.50974 ( 37.80%) -1.09342 ( 62.20%) -1.25080 17 52.09 -1.41214 ( 54.09%) -1.04440 ( 45.91%) -1.24331 18 53.49 -1.39658 ( 56.70%) -1.03658 ( 43.30%) -1.24070 19 54.85 -1.38177 ( 59.15%) -1.02913 ( 40.85%) -1.23771 20 59.38 -1.33499 ( 66.55%) -1.00560 ( 33.45%) -1.22481 21 65.93 -1.27353 ( 75.14%) -0.97463 ( 24.86%) -1.19922 22 73.70 -1.20809 ( 82.52%) -0.94161 ( 17.48%) -1.16151 23 88.51 -1.10098 ( 90.76%) -0.88737 ( 9.24%) -1.08124 24 91.23 -1.08336 ( 91.72%) -0.87841 ( 8.28%) -1.06639 25 101.68 -1.02025 ( 94.48%) -0.84629 ( 5.52%) -1.01064 26 110.29 -0.97312 ( 95.95%) -0.82220 ( 4.05%) -0.96700 27 116.40 -0.94195 ( 96.71%) -0.80623 ( 3.29%) -0.93748 28 121.30 -0.91817 ( 97.19%) -0.79401 ( 2.81%) -0.91468 29 138.83 -0.84078 ( 98.35%) -0.75403 ( 1.65%) -0.83934 30 140.86 -0.83246 ( 98.44%) -0.74971 ( 1.56%) -0.83117 31 145.93 -0.81237 ( 98.64%) -0.73925 ( 1.36%) -0.81137 32 156.54 -0.77258 ( 98.97%) -0.71846 ( 1.03%) -0.77202 33 159.64 -0.76148 ( 99.05%) -0.71264 ( 0.95%) -0.76101 34 167.35 -0.73494 ( 99.21%) -0.69867 ( 0.79%) -0.73465 35 171.49 -0.72125 ( 99.28%) -0.69143 ( 0.72%) -0.72103 36 177.34 -0.70250 ( 99.37%) -0.68149 ( 0.63%) -0.70237 37 178.00 -0.70043 ( 99.38%) -0.68039 ( 0.62%) -0.70031 38 197.08 -0.64406 ( 99.59%) -0.65023 ( 0.41%) -0.64409 39 202.83 -0.62829 ( 99.63%) -0.64171 ( 0.37%) -0.62834 40 205.28 -0.62172 ( 99.65%) -0.63815 ( 0.35%) -0.62178 41 208.84 -0.61235 ( 99.67%) -0.63306 ( 0.33%) -0.61242 42 220.82 -0.58210 ( 99.74%) -0.61654 ( 0.26%) -0.58219 43 230.53 -0.55897 ( 99.78%) -0.60378 ( 0.22%) -0.55907 44 234.29 -0.55034 ( 99.79%) -0.59900 ( 0.21%) -0.55044 45 243.55 -0.52975 ( 99.82%) -0.58751 ( 0.18%) -0.52986 46 246.84 -0.52267 ( 99.83%) -0.58353 ( 0.17%) -0.52277 47 251.87 -0.51205 ( 99.84%) -0.57756 ( 0.16%) -0.51215 48 255.97 -0.50360 ( 99.85%) -0.57278 ( 0.15%) -0.50370 49 261.58 -0.49231 ( 99.87%) -0.56636 ( 0.13%) -0.49241 50 270.27 -0.47539 ( 99.88%) -0.55667 ( 0.12%) -0.47549 51 278.17 -0.46060 ( 99.90%) -0.54813 ( 0.10%) -0.46070 52 286.68 -0.44529 ( 99.91%) -0.53921 ( 0.09%) -0.44538 53 288.99 -0.44122 ( 99.91%) -0.53683 ( 0.09%) -0.44131 54 295.15 -0.43060 ( 99.92%) -0.53058 ( 0.08%) -0.43068 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.334E+32 35791.150 211.657 228.954 ROT 0.198E+09 888.752 2.981 40.944 INT 0.660E+40 36679.903 214.638 269.898 TR 0.253E+29 1481.254 4.968 46.183 TOT 38161.1565 219.6061 316.0814 1322.4845 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.608137E-01 0.111684E+01 0.150180E+00 0.966662E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.131165020122 Eh :: ::.................................................:: :: total energy -166.097826810668 Eh :: :: zero point energy 1.056028581189 Eh :: :: G(RRHO) w/o ZPVE -0.089366790643 Eh :: :: G(RRHO) contrib. 0.966661790546 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -166.097826810668 Eh | | TOTAL ENTHALPY -164.980984555629 Eh | | TOTAL FREE ENERGY -165.131165020122 Eh | | GRADIENT NORM 0.000474438119 Eh/α | | HOMO-LUMO GAP 0.949376316847 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:55.752 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 20.920 sec * cpu-time: 0 d, 0 h, 10 min, 24.034 sec * ratio c/w: 7.712 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.204 sec * cpu-time: 0 d, 0 h, 0 min, 1.611 sec * ratio c/w: 7.898 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.884 sec * cpu-time: 0 d, 0 h, 1 min, 2.495 sec * ratio c/w: 7.927 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 12.512 sec * cpu-time: 0 d, 0 h, 9 min, 18.057 sec * ratio c/w: 7.696 speedup