----------------------------------------------------------- | ===================== | | 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 09:49:39.861 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 117 5 fragment masses (1/2) : 693.98 18.04 CMA distance (Bohr) : 3.879 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 263 : : # atomic orbitals 262 : : # shells 168 : : # electrons 263 : : 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 -141.1840341 -0.141184E+03 0.469E-05 0.69 0.0 T 2 -141.1840341 -0.483169E-12 0.584E-05 0.69 155.1 T 3 -141.1840341 -0.193552E-10 0.281E-05 0.69 322.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7023706 -19.1125 ... ... ... ... 126 2.0000 -0.4168385 -11.3428 127 2.0000 -0.4141142 -11.2686 128 2.0000 -0.4107512 -11.1771 129 2.0000 -0.3904876 -10.6257 130 2.0000 -0.3804640 -10.3530 131 2.0000 -0.3679373 -10.0121 132 1.0000 -0.3179073 -8.6507 (HOMO) 133 0.0000 -0.2926895 -7.9645 (LUMO) 134 -0.2283501 -6.2137 135 -0.2068619 -5.6290 136 -0.1270343 -3.4568 137 -0.0761236 -2.0714 ... ... ... 262 1.9762788 53.7773 ------------------------------------------------------------- HL-Gap 0.0252178 Eh 0.6862 eV Fermi-level -0.3241104 Eh -8.8195 eV SCC (total) 0 d, 0 h, 0 min, 0.156 sec SCC setup ... 0 min, 0.004 sec ( 2.318%) Dispersion ... 0 min, 0.003 sec ( 1.706%) classical contributions ... 0 min, 0.000 sec ( 0.303%) integral evaluation ... 0 min, 0.016 sec ( 10.056%) iterations ... 0 min, 0.042 sec ( 26.700%) molecular gradient ... 0 min, 0.090 sec ( 57.940%) printout ... 0 min, 0.001 sec ( 0.955%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.411159897587 Eh :: :: total w/o Gsasa/hb -139.373528952029 Eh :: :: gradient norm 0.083829906756 Eh/a0 :: :: HOMO-LUMO gap 0.686210683020 eV :: ::.................................................:: :: SCC energy -141.184034135719 Eh :: :: -> isotropic ES 0.120862164588 Eh :: :: -> anisotropic ES 0.029822788159 Eh :: :: -> anisotropic XC 0.079982858300 Eh :: :: -> dispersion -0.148265710584 Eh :: :: -> Gsolv -0.079184394116 Eh :: :: -> Gelec -0.041553448558 Eh :: :: -> Gsasa -0.042154825430 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.764131878359 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000001066764 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9893144890567716E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010026 0.010028 0.010121 0.010235 0.010263 0.010362 0.010506 0.010585 0.010606 0.010671 0.010876 Highest eigenvalues 1.296874 1.334400 1.344735 1.347903 1.385245 1.394562 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -141.1840341 -0.141184E+03 0.223E-05 0.69 0.0 T 2 -141.1840341 0.122498E-10 0.440E-05 0.69 205.8 T 3 -141.1840341 -0.191278E-10 0.888E-06 0.69 1019.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.101 sec * total energy : -139.4111599 Eh change -0.5400125E-11 Eh gradient norm : 0.0838297 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3453464 α lambda -0.1564277E-01 maximum displ.: 0.1173412 α in ANC's #150, #86, #231, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -141.2658527 -0.141266E+03 0.142E-01 0.76 0.0 T 2 -141.2658090 0.437538E-04 0.186E-01 0.77 1.0 T 3 -141.2660304 -0.221383E-03 0.836E-02 0.76 1.0 T 4 -141.2659513 0.790110E-04 0.505E-02 0.75 1.0 T 5 -141.2660525 -0.101164E-03 0.144E-02 0.76 1.0 T 6 -141.2660518 0.738983E-06 0.108E-02 0.76 1.0 T 7 -141.2660538 -0.207619E-05 0.349E-03 0.76 2.6 T 8 -141.2660541 -0.233565E-06 0.161E-03 0.76 5.6 T 9 -141.2660541 -0.220353E-07 0.786E-04 0.76 11.5 T 10 -141.2660541 -0.961219E-08 0.405E-04 0.76 22.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.072 sec * total energy : -139.4215634 Eh change -0.1040351E-01 Eh gradient norm : 0.0337245 Eh/α predicted -0.8755578E-02 ( -15.84%) displ. norm : 0.3057614 α lambda -0.4240241E-02 maximum displ.: 0.1166545 α in ANC's #86, #16, #32, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -141.3086964 -0.141309E+03 0.907E-02 0.82 0.0 T 2 -141.3086245 0.719111E-04 0.154E-01 0.82 1.0 T 3 -141.3087656 -0.141108E-03 0.394E-02 0.82 1.0 T 4 -141.3087620 0.358970E-05 0.215E-02 0.82 1.0 T 5 -141.3087694 -0.742403E-05 0.122E-02 0.82 1.0 T 6 -141.3087694 0.872031E-07 0.390E-03 0.82 2.3 T 7 -141.3087702 -0.815577E-06 0.137E-03 0.82 6.6 T 8 -141.3087702 -0.344889E-07 0.717E-04 0.82 12.6 T 9 -141.3087702 -0.195518E-07 0.741E-04 0.82 12.2 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.073 sec * total energy : -139.4240647 Eh change -0.2501248E-02 Eh gradient norm : 0.0084703 Eh/α predicted -0.2322348E-02 ( -7.15%) displ. norm : 0.2479959 α lambda -0.8534969E-03 maximum displ.: 0.1113828 α in ANC's #16, #8, #32, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -141.3115089 -0.141312E+03 0.833E-02 0.86 0.0 T 2 -141.3113297 0.179155E-03 0.193E-01 0.85 1.0 T 3 -141.3115519 -0.222139E-03 0.158E-02 0.86 1.0 T 4 -141.3115505 0.133581E-05 0.150E-02 0.86 1.0 T 5 -141.3115524 -0.184824E-05 0.773E-03 0.86 1.2 T 6 -141.3115527 -0.284159E-06 0.196E-03 0.86 4.6 T 7 -141.3115528 -0.132437E-06 0.964E-04 0.86 9.4 T 8 -141.3115528 -0.185464E-07 0.509E-04 0.86 17.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.098 sec * total energy : -139.4246636 Eh change -0.5989886E-03 Eh gradient norm : 0.0075955 Eh/α predicted -0.4530387E-03 ( -24.37%) displ. norm : 0.4093541 α lambda -0.9645818E-03 maximum displ.: 0.1910007 α in ANC's #16, #8, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -141.3079585 -0.141308E+03 0.924E-02 0.91 0.0 T 2 -141.3077698 0.188757E-03 0.191E-01 0.90 1.0 T 3 -141.3080086 -0.238855E-03 0.257E-02 0.91 1.0 T 4 -141.3080044 0.421314E-05 0.316E-02 0.91 1.0 T 5 -141.3080102 -0.580794E-05 0.673E-03 0.91 1.3 T 6 -141.3080107 -0.451943E-06 0.311E-03 0.91 2.9 T 7 -141.3080110 -0.337613E-06 0.120E-03 0.91 7.5 T 8 -141.3080110 0.196780E-07 0.958E-04 0.91 9.5 T 9 -141.3080110 -0.295449E-07 0.342E-04 0.91 26.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.088 sec * total energy : -139.4251121 Eh change -0.4484952E-03 Eh gradient norm : 0.0166736 Eh/α predicted -0.5631099E-03 ( 25.56%) displ. norm : 0.2677768 α lambda -0.7291284E-03 maximum displ.: 0.1175791 α in ANC's #16, #8, #6, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -141.3052413 -0.141305E+03 0.569E-02 0.92 0.0 T 2 -141.3051745 0.668537E-04 0.126E-01 0.92 1.0 T 3 -141.3052645 -0.899848E-04 0.127E-02 0.92 1.0 T 4 -141.3052631 0.138431E-05 0.116E-02 0.92 1.0 T 5 -141.3052649 -0.181722E-05 0.879E-03 0.92 1.0 T 6 -141.3052653 -0.444681E-06 0.167E-03 0.92 5.4 T 7 -141.3052654 -0.428244E-07 0.113E-03 0.92 8.0 T 8 -141.3052654 -0.389561E-07 0.712E-04 0.92 12.7 T 9 -141.3052654 0.542741E-09 0.486E-04 0.92 18.6 T SCC iter. ... 0 min, 0.290 sec gradient ... 0 min, 0.074 sec * total energy : -139.4255712 Eh change -0.4590686E-03 Eh gradient norm : 0.0093620 Eh/α predicted -0.3907062E-03 ( -14.89%) displ. norm : 0.2795297 α lambda -0.4441742E-03 maximum displ.: 0.1266600 α in ANC's #8, #16, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -141.3055919 -0.141306E+03 0.380E-02 0.93 0.0 T 2 -141.3055707 0.212234E-04 0.716E-02 0.93 1.0 T 3 -141.3056003 -0.296111E-04 0.132E-02 0.94 1.0 T 4 -141.3056002 0.815927E-07 0.107E-02 0.94 1.0 T 5 -141.3056005 -0.313520E-06 0.580E-03 0.94 1.6 T 6 -141.3056008 -0.269940E-06 0.845E-04 0.94 10.7 T 7 -141.3056008 -0.613372E-08 0.802E-04 0.94 11.3 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.094 sec * total energy : -139.4259283 Eh change -0.3570960E-03 Eh gradient norm : 0.0059065 Eh/α predicted -0.2394415E-03 ( -32.95%) displ. norm : 0.4501981 α lambda -0.5448530E-03 maximum displ.: 0.2014958 α in ANC's #8, #6, #2, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -141.3067063 -0.141307E+03 0.637E-02 0.97 0.0 T 2 -141.3066442 0.621093E-04 0.123E-01 0.98 1.0 T 3 -141.3067250 -0.807360E-04 0.206E-02 0.98 1.0 T 4 -141.3067238 0.117845E-05 0.188E-02 0.98 1.0 T 5 -141.3067256 -0.184897E-05 0.830E-03 0.98 1.1 T 6 -141.3067261 -0.456077E-06 0.175E-03 0.98 5.2 T 7 -141.3067262 -0.805631E-07 0.117E-03 0.98 7.7 T 8 -141.3067262 -0.237508E-07 0.634E-04 0.98 14.3 T 9 -141.3067262 -0.804022E-09 0.545E-04 0.98 16.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.098 sec * total energy : -139.4263134 Eh change -0.3851177E-03 Eh gradient norm : 0.0046310 Eh/α predicted -0.3276435E-03 ( -14.92%) displ. norm : 0.3846498 α lambda -0.3373114E-03 maximum displ.: 0.1760227 α in ANC's #8, #6, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -141.3107856 -0.141311E+03 0.394E-02 1.00 0.0 T 2 -141.3107713 0.142568E-04 0.588E-02 1.01 1.0 T 3 -141.3107935 -0.221963E-04 0.170E-02 1.01 1.0 T 4 -141.3107928 0.770758E-06 0.127E-02 1.01 1.0 T 5 -141.3107941 -0.134735E-05 0.692E-03 1.01 1.3 T 6 -141.3107944 -0.284544E-06 0.127E-03 1.01 7.1 T 7 -141.3107945 -0.691224E-07 0.688E-04 1.01 13.2 T 8 -141.3107945 -0.285199E-07 0.518E-04 1.01 17.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.095 sec * total energy : -139.4265104 Eh change -0.1969781E-03 Eh gradient norm : 0.0071160 Eh/α predicted -0.1936097E-03 ( -1.71%) displ. norm : 0.3701478 α lambda -0.2495439E-03 maximum displ.: 0.1613688 α in ANC's #8, #6, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -141.3103755 -0.141310E+03 0.528E-02 1.04 0.0 T 2 -141.3103342 0.412532E-04 0.105E-01 1.05 1.0 T 3 -141.3103862 -0.519991E-04 0.153E-02 1.05 1.0 T 4 -141.3103857 0.493870E-06 0.137E-02 1.05 1.0 T 5 -141.3103866 -0.829567E-06 0.552E-03 1.05 1.6 T 6 -141.3103868 -0.259332E-06 0.986E-04 1.05 9.2 T 7 -141.3103868 -0.336115E-08 0.916E-04 1.05 9.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.065 sec * total energy : -139.4266554 Eh change -0.1450140E-03 Eh gradient norm : 0.0045335 Eh/α predicted -0.1418690E-03 ( -2.17%) displ. norm : 0.1938401 α lambda -0.1543879E-03 maximum displ.: 0.0864882 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -141.3133158 -0.141313E+03 0.187E-02 1.06 0.0 T 2 -141.3133120 0.371667E-05 0.315E-02 1.06 1.0 T 3 -141.3133177 -0.568200E-05 0.657E-03 1.06 1.4 T 4 -141.3133177 0.790600E-07 0.476E-03 1.06 1.9 T 5 -141.3133178 -0.111413E-06 0.313E-03 1.06 2.9 T 6 -141.3133178 -0.710860E-07 0.337E-04 1.06 26.9 T 7 -141.3133178 -0.122242E-09 0.382E-04 1.06 23.7 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.073 sec * total energy : -139.4267722 Eh change -0.1167593E-03 Eh gradient norm : 0.0036605 Eh/α predicted -0.8010665E-04 ( -31.39%) displ. norm : 0.3034934 α lambda -0.1880864E-03 maximum displ.: 0.1400431 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -141.3132788 -0.141313E+03 0.269E-02 1.08 0.0 T 2 -141.3132710 0.784407E-05 0.440E-02 1.08 1.0 T 3 -141.3132827 -0.117144E-04 0.100E-02 1.08 1.0 T 4 -141.3132824 0.253917E-06 0.736E-03 1.08 1.2 T 5 -141.3132828 -0.371065E-06 0.488E-03 1.08 1.9 T 6 -141.3132830 -0.173371E-06 0.522E-04 1.08 17.3 T 7 -141.3132830 -0.427605E-08 0.411E-04 1.08 22.0 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.092 sec * total energy : -139.4269047 Eh change -0.1325391E-03 Eh gradient norm : 0.0032860 Eh/α predicted -0.1027077E-03 ( -22.51%) displ. norm : 0.2936752 α lambda -0.1415664E-03 maximum displ.: 0.1397470 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -141.3122603 -0.141312E+03 0.257E-02 1.09 0.0 T 2 -141.3122528 0.746608E-05 0.455E-02 1.09 1.0 T 3 -141.3122633 -0.104226E-04 0.851E-03 1.09 1.1 T 4 -141.3122630 0.270958E-06 0.792E-03 1.09 1.1 T 5 -141.3122633 -0.352415E-06 0.347E-03 1.09 2.6 T 6 -141.3122634 -0.115503E-06 0.410E-04 1.09 22.1 T 7 -141.3122634 0.186679E-08 0.670E-04 1.09 13.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.084 sec * total energy : -139.4270145 Eh change -0.1098140E-03 Eh gradient norm : 0.0040190 Eh/α predicted -0.7688873E-04 ( -29.98%) displ. norm : 0.3172806 α lambda -0.1480814E-03 maximum displ.: 0.1553274 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -141.3107143 -0.141311E+03 0.280E-02 1.09 0.0 T 2 -141.3107058 0.852293E-05 0.515E-02 1.10 1.0 T 3 -141.3107172 -0.114397E-04 0.881E-03 1.10 1.0 T 4 -141.3107170 0.249562E-06 0.816E-03 1.10 1.1 T 5 -141.3107173 -0.340806E-06 0.334E-03 1.10 2.7 T 6 -141.3107174 -0.992599E-07 0.523E-04 1.10 17.3 T 7 -141.3107174 -0.148194E-08 0.596E-04 1.10 15.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.065 sec * total energy : -139.4271355 Eh change -0.1210002E-03 Eh gradient norm : 0.0031244 Eh/α predicted -0.8149882E-04 ( -32.65%) displ. norm : 0.3695753 α lambda -0.1691062E-03 maximum displ.: 0.1865513 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -141.3092310 -0.141309E+03 0.323E-02 1.10 0.0 T 2 -141.3092193 0.116720E-04 0.610E-02 1.11 1.0 T 3 -141.3092348 -0.155004E-04 0.996E-03 1.11 1.0 T 4 -141.3092344 0.392983E-06 0.895E-03 1.11 1.0 T 5 -141.3092349 -0.527565E-06 0.324E-03 1.11 2.8 T 6 -141.3092350 -0.670331E-07 0.688E-04 1.11 13.2 T 7 -141.3092350 -0.147000E-07 0.400E-04 1.11 22.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.090 sec * total energy : -139.4272714 Eh change -0.1358732E-03 Eh gradient norm : 0.0026352 Eh/α predicted -0.9610246E-04 ( -29.27%) displ. norm : 0.3982710 α lambda -0.1624249E-03 maximum displ.: 0.2067026 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -141.3092389 -0.141309E+03 0.335E-02 1.11 0.0 T 2 -141.3092261 0.127754E-04 0.640E-02 1.12 1.0 T 3 -141.3092430 -0.169301E-04 0.103E-02 1.12 1.0 T 4 -141.3092422 0.856446E-06 0.893E-03 1.12 1.0 T 5 -141.3092432 -0.998218E-06 0.321E-03 1.12 2.8 T 6 -141.3092432 -0.419307E-07 0.853E-04 1.12 10.6 T 7 -141.3092432 -0.437020E-07 0.394E-04 1.12 23.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.071 sec * total energy : -139.4274001 Eh change -0.1287114E-03 Eh gradient norm : 0.0029585 Eh/α predicted -0.9409823E-04 ( -26.89%) displ. norm : 0.3881703 α lambda -0.1412430E-03 maximum displ.: 0.2093916 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -141.3097008 -0.141310E+03 0.310E-02 1.13 0.0 T 2 -141.3096893 0.114976E-04 0.597E-02 1.13 1.0 T 3 -141.3097046 -0.153375E-04 0.952E-03 1.13 1.0 T 4 -141.3097036 0.101845E-05 0.884E-03 1.13 1.0 T 5 -141.3097047 -0.112994E-05 0.261E-03 1.13 3.5 T 6 -141.3097048 -0.411764E-07 0.872E-04 1.13 10.4 T 7 -141.3097048 -0.443304E-07 0.419E-04 1.13 21.6 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.100 sec * total energy : -139.4275120 Eh change -0.1119177E-03 Eh gradient norm : 0.0028826 Eh/α predicted -0.8126395E-04 ( -27.39%) displ. norm : 0.3687243 α lambda -0.1288870E-03 maximum displ.: 0.2045830 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -141.3114227 -0.141311E+03 0.253E-02 1.14 0.0 T 2 -141.3114165 0.619793E-05 0.454E-02 1.14 1.0 T 3 -141.3114254 -0.888669E-05 0.901E-03 1.14 1.0 T 4 -141.3114244 0.905610E-06 0.719E-03 1.14 1.3 T 5 -141.3114254 -0.988768E-06 0.322E-03 1.14 2.8 T 6 -141.3114255 -0.739365E-07 0.720E-04 1.14 12.6 T 7 -141.3114255 -0.172221E-07 0.471E-04 1.14 19.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.069 sec * total energy : -139.4276141 Eh change -0.1020542E-03 Eh gradient norm : 0.0023559 Eh/α predicted -0.7321000E-04 ( -28.26%) displ. norm : 0.3550912 α lambda -0.1181803E-03 maximum displ.: 0.2031045 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -141.3124758 -0.141312E+03 0.226E-02 1.15 0.0 T 2 -141.3124715 0.433105E-05 0.385E-02 1.15 1.0 T 3 -141.3124777 -0.626707E-05 0.875E-03 1.15 1.0 T 4 -141.3124772 0.556597E-06 0.672E-03 1.15 1.3 T 5 -141.3124778 -0.620855E-06 0.292E-03 1.15 3.1 T 6 -141.3124779 -0.699577E-07 0.577E-04 1.15 15.7 T 7 -141.3124779 -0.379993E-08 0.502E-04 1.15 18.0 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.100 sec * total energy : -139.4277086 Eh change -0.9450931E-04 Eh gradient norm : 0.0018489 Eh/α predicted -0.6654170E-04 ( -29.59%) displ. norm : 0.5250875 α lambda -0.1120439E-03 maximum displ.: 0.3035255 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -141.3136686 -0.141314E+03 0.292E-02 1.17 0.0 T 2 -141.3136650 0.363612E-05 0.412E-02 1.17 1.0 T 3 -141.3136713 -0.632149E-05 0.141E-02 1.17 1.0 T 4 -141.3136709 0.385803E-06 0.687E-03 1.17 1.3 T 5 -141.3136715 -0.618745E-06 0.453E-03 1.17 2.0 T 6 -141.3136717 -0.140806E-06 0.768E-04 1.17 11.8 T 7 -141.3136717 0.666827E-08 0.892E-04 1.17 10.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.075 sec * total energy : -139.4278278 Eh change -0.1192428E-03 Eh gradient norm : 0.0027708 Eh/α predicted -0.6288926E-04 ( -47.26%) displ. norm : 0.2487551 α lambda -0.7955114E-04 maximum displ.: 0.1460501 α in ANC's #2, #6, #3, ... * RMSD in coord.: 0.4582619 α energy gain -0.1666794E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9751987116140396E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010020 0.010061 0.010189 0.010217 0.010264 0.010405 0.010559 0.010616 0.010648 0.010680 0.010958 Highest eigenvalues 1.306550 1.401035 1.414992 1.429044 1.446767 1.456026 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -141.3131336 -0.141313E+03 0.145E-02 1.17 0.0 T 2 -141.3131326 0.934729E-06 0.205E-02 1.17 1.0 T 3 -141.3131341 -0.147512E-05 0.676E-03 1.17 1.3 T 4 -141.3131341 0.268877E-07 0.303E-03 1.17 3.0 T 5 -141.3131342 -0.950623E-07 0.192E-03 1.17 4.7 T 6 -141.3131342 -0.228281E-07 0.289E-04 1.17 31.4 T 7 -141.3131342 0.209866E-09 0.325E-04 1.17 27.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.068 sec * total energy : -139.4278975 Eh change -0.6963695E-04 Eh gradient norm : 0.0025172 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0517033 α lambda -0.4440050E-04 maximum displ.: 0.0199808 α in ANC's #26, #2, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -141.3126557 -0.141313E+03 0.506E-03 1.17 0.0 T 2 -141.3126557 0.316238E-07 0.675E-03 1.17 1.3 T 3 -141.3126559 -0.192695E-06 0.255E-03 1.17 3.5 T 4 -141.3126559 0.226570E-07 0.159E-03 1.17 5.7 T 5 -141.3126559 -0.345136E-07 0.667E-04 1.17 13.6 T 6 -141.3126559 -0.395184E-08 0.172E-04 1.17 52.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.067 sec * total energy : -139.4279344 Eh change -0.3687997E-04 Eh gradient norm : 0.0011904 Eh/α predicted -0.2227008E-04 ( -39.61%) displ. norm : 0.2921728 α lambda -0.1190542E-03 maximum displ.: 0.1108613 α in ANC's #11, #2, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -141.3102705 -0.141310E+03 0.299E-02 1.17 0.0 T 2 -141.3102606 0.983678E-05 0.514E-02 1.17 1.0 T 3 -141.3102738 -0.131939E-04 0.120E-02 1.17 1.0 T 4 -141.3102734 0.401528E-06 0.101E-02 1.17 1.0 T 5 -141.3102741 -0.611956E-06 0.253E-03 1.17 3.6 T 6 -141.3102741 -0.726808E-07 0.892E-04 1.17 10.1 T 7 -141.3102741 -0.775566E-08 0.511E-04 1.17 17.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -139.4280053 Eh change -0.7097571E-04 Eh gradient norm : 0.0048382 Eh/α predicted -0.6178625E-04 ( -12.95%) displ. norm : 0.0651704 α lambda -0.5067740E-04 maximum displ.: 0.0281948 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -141.3108003 -0.141311E+03 0.818E-03 1.17 0.0 T 2 -141.3107997 0.577647E-06 0.146E-02 1.17 1.0 T 3 -141.3108006 -0.927358E-06 0.279E-03 1.17 3.2 T 4 -141.3108006 0.467572E-07 0.215E-03 1.17 4.2 T 5 -141.3108006 -0.534615E-07 0.137E-03 1.17 6.6 T 6 -141.3108006 -0.127130E-07 0.259E-04 1.17 34.9 T 7 -141.3108006 -0.350497E-09 0.225E-04 1.17 40.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.077 sec * total energy : -139.4280440 Eh change -0.3870204E-04 Eh gradient norm : 0.0032778 Eh/α predicted -0.2544687E-04 ( -34.25%) displ. norm : 0.1388208 α lambda -0.7672839E-04 maximum displ.: 0.0632862 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -141.3121323 -0.141312E+03 0.115E-02 1.17 0.0 T 2 -141.3121319 0.478345E-06 0.147E-02 1.17 1.0 T 3 -141.3121327 -0.864866E-06 0.638E-03 1.17 1.4 T 4 -141.3121328 -0.451512E-07 0.322E-03 1.17 2.8 T 5 -141.3121328 -0.539538E-07 0.186E-03 1.17 4.9 T 6 -141.3121328 -0.258210E-07 0.270E-04 1.17 33.6 T 7 -141.3121329 -0.599385E-09 0.209E-04 1.17 43.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.065 sec * total energy : -139.4280992 Eh change -0.5512379E-04 Eh gradient norm : 0.0012971 Eh/α predicted -0.3910789E-04 ( -29.05%) displ. norm : 0.2770422 α lambda -0.5612158E-04 maximum displ.: 0.1297584 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -141.3128723 -0.141313E+03 0.222E-02 1.17 0.0 T 2 -141.3128673 0.502731E-05 0.366E-02 1.16 1.0 T 3 -141.3128739 -0.658749E-05 0.942E-03 1.17 1.0 T 4 -141.3128737 0.102674E-06 0.639E-03 1.17 1.4 T 5 -141.3128740 -0.239675E-06 0.221E-03 1.17 4.1 T 6 -141.3128740 -0.369714E-07 0.525E-04 1.17 17.3 T 7 -141.3128740 -0.435307E-08 0.298E-04 1.17 30.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.067 sec * total energy : -139.4281590 Eh change -0.5984463E-04 Eh gradient norm : 0.0034586 Eh/α predicted -0.2902163E-04 ( -51.51%) displ. norm : 0.1955487 α lambda -0.5444658E-04 maximum displ.: 0.0939213 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -141.3126377 -0.141313E+03 0.166E-02 1.16 0.0 T 2 -141.3126340 0.371648E-05 0.298E-02 1.16 1.0 T 3 -141.3126387 -0.469115E-05 0.608E-03 1.16 1.5 T 4 -141.3126385 0.165057E-06 0.631E-03 1.16 1.4 T 5 -141.3126387 -0.217157E-06 0.823E-04 1.16 11.0 T 6 -141.3126387 -0.993296E-08 0.447E-04 1.16 20.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.069 sec * total energy : -139.4282081 Eh change -0.4912194E-04 Eh gradient norm : 0.0030433 Eh/α predicted -0.2827951E-04 ( -42.43%) displ. norm : 0.3643318 α lambda -0.1021053E-03 maximum displ.: 0.1781130 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -141.3119438 -0.141312E+03 0.305E-02 1.16 0.0 T 2 -141.3119313 0.124958E-04 0.544E-02 1.15 1.0 T 3 -141.3119471 -0.158060E-04 0.112E-02 1.16 1.0 T 4 -141.3119464 0.683936E-06 0.125E-02 1.16 1.0 T 5 -141.3119473 -0.870683E-06 0.116E-03 1.16 7.8 T 6 -141.3119473 -0.256178E-07 0.827E-04 1.16 11.0 T 7 -141.3119473 -0.721718E-08 0.311E-04 1.16 29.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -139.4282907 Eh change -0.8253566E-04 Eh gradient norm : 0.0016882 Eh/α predicted -0.5783008E-04 ( -29.93%) displ. norm : 0.5756553 α lambda -0.8005188E-04 maximum displ.: 0.2902355 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -141.3105938 -0.141311E+03 0.427E-02 1.15 0.0 T 2 -141.3105731 0.206530E-04 0.707E-02 1.14 1.0 T 3 -141.3105997 -0.265745E-04 0.173E-02 1.15 1.0 T 4 -141.3105983 0.143666E-05 0.180E-02 1.15 1.0 T 5 -141.3106002 -0.192342E-05 0.192E-03 1.15 4.7 T 6 -141.3106003 -0.754169E-07 0.109E-03 1.15 8.3 T 7 -141.3106003 -0.145865E-07 0.559E-04 1.15 16.2 T 8 -141.3106003 0.856545E-09 0.231E-04 1.15 39.3 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.069 sec * total energy : -139.4283679 Eh change -0.7727479E-04 Eh gradient norm : 0.0023120 Eh/α predicted -0.4592221E-04 ( -40.57%) displ. norm : 0.1409542 α lambda -0.3124645E-04 maximum displ.: 0.0776881 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -141.3115702 -0.141312E+03 0.756E-03 1.15 0.0 T 2 -141.3115700 0.187727E-06 0.861E-03 1.15 1.1 T 3 -141.3115703 -0.282765E-06 0.438E-03 1.15 2.1 T 4 -141.3115703 -0.123282E-07 0.180E-03 1.15 5.0 T 5 -141.3115703 -0.301235E-07 0.684E-04 1.15 13.2 T 6 -141.3115703 -0.345619E-08 0.152E-04 1.15 59.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.069 sec * total energy : -139.4283960 Eh change -0.2805612E-04 Eh gradient norm : 0.0016660 Eh/α predicted -0.1594014E-04 ( -43.18%) displ. norm : 0.3102660 α lambda -0.6230910E-04 maximum displ.: 0.1747474 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -141.3141853 -0.141314E+03 0.170E-02 1.15 0.0 T 2 -141.3141843 0.104752E-05 0.201E-02 1.15 1.0 T 3 -141.3141859 -0.159220E-05 0.102E-02 1.15 1.0 T 4 -141.3141859 -0.652580E-07 0.386E-03 1.15 2.3 T 5 -141.3141861 -0.196852E-06 0.184E-03 1.15 4.9 T 6 -141.3141862 -0.241237E-07 0.604E-04 1.15 15.0 T 7 -141.3141862 -0.519228E-08 0.390E-04 1.15 23.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.069 sec * total energy : -139.4284657 Eh change -0.6974347E-04 Eh gradient norm : 0.0018300 Eh/α predicted -0.3248794E-04 ( -53.42%) displ. norm : 0.3523876 α lambda -0.5237025E-04 maximum displ.: 0.2014336 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -141.3139510 -0.141314E+03 0.185E-02 1.16 0.0 T 2 -141.3139498 0.114224E-05 0.233E-02 1.16 1.0 T 3 -141.3139516 -0.176619E-05 0.101E-02 1.16 1.0 T 4 -141.3139516 0.551555E-08 0.369E-03 1.16 2.5 T 5 -141.3139518 -0.161607E-06 0.180E-03 1.16 5.0 T 6 -141.3139518 -0.241031E-07 0.538E-04 1.16 16.8 T 7 -141.3139518 -0.247209E-08 0.391E-04 1.16 23.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.070 sec * total energy : -139.4285330 Eh change -0.6730798E-04 Eh gradient norm : 0.0021864 Eh/α predicted -0.2763318E-04 ( -58.95%) displ. norm : 0.2986770 α lambda -0.6916075E-04 maximum displ.: 0.1701533 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -141.3136636 -0.141314E+03 0.165E-02 1.17 0.0 T 2 -141.3136623 0.129279E-05 0.237E-02 1.17 1.0 T 3 -141.3136643 -0.191330E-05 0.770E-03 1.17 1.2 T 4 -141.3136642 0.322622E-07 0.262E-03 1.17 3.5 T 5 -141.3136643 -0.993398E-07 0.176E-03 1.17 5.1 T 6 -141.3136643 -0.207062E-07 0.344E-04 1.17 26.3 T 7 -141.3136643 -0.518014E-09 0.321E-04 1.17 28.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -139.4285961 Eh change -0.6310112E-04 Eh gradient norm : 0.0019750 Eh/α predicted -0.3766789E-04 ( -40.31%) displ. norm : 0.6699150 α lambda -0.1042587E-03 maximum displ.: 0.3792820 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -141.3118713 -0.141312E+03 0.378E-02 1.18 0.0 T 2 -141.3118641 0.722674E-05 0.555E-02 1.19 1.0 T 3 -141.3118747 -0.105818E-04 0.170E-02 1.18 1.0 T 4 -141.3118745 0.123618E-06 0.548E-03 1.18 1.7 T 5 -141.3118750 -0.458257E-06 0.430E-03 1.18 2.1 T 6 -141.3118751 -0.126265E-06 0.656E-04 1.18 13.8 T 7 -141.3118751 -0.109927E-08 0.644E-04 1.18 14.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.068 sec * total energy : -139.4287138 Eh change -0.1176179E-03 Eh gradient norm : 0.0013316 Eh/α predicted -0.6253184E-04 ( -46.83%) displ. norm : 0.4690965 α lambda -0.5540131E-04 maximum displ.: 0.2713886 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -141.3115164 -0.141312E+03 0.261E-02 1.20 0.0 T 2 -141.3115124 0.397239E-05 0.394E-02 1.20 1.0 T 3 -141.3115181 -0.570337E-05 0.112E-02 1.20 1.0 T 4 -141.3115180 0.130462E-06 0.361E-03 1.20 2.5 T 5 -141.3115183 -0.268059E-06 0.299E-03 1.20 3.0 T 6 -141.3115183 -0.645973E-07 0.425E-04 1.20 21.3 T 7 -141.3115183 -0.210284E-08 0.363E-04 1.20 25.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -139.4287792 Eh change -0.6547258E-04 Eh gradient norm : 0.0011202 Eh/α predicted -0.3041001E-04 ( -53.55%) displ. norm : 0.3919175 α lambda -0.4627226E-04 maximum displ.: 0.2320627 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -141.3118033 -0.141312E+03 0.221E-02 1.21 0.0 T 2 -141.3118006 0.275585E-05 0.318E-02 1.21 1.0 T 3 -141.3118045 -0.394448E-05 0.992E-03 1.21 1.0 T 4 -141.3118045 0.711300E-07 0.341E-03 1.21 2.7 T 5 -141.3118047 -0.211610E-06 0.261E-03 1.21 3.5 T 6 -141.3118047 -0.469451E-07 0.361E-04 1.21 25.1 T 7 -141.3118047 -0.259286E-08 0.293E-04 1.21 30.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.068 sec * total energy : -139.4288356 Eh change -0.5632646E-04 Eh gradient norm : 0.0010439 Eh/α predicted -0.2471672E-04 ( -56.12%) displ. norm : 0.4141871 α lambda -0.4888343E-04 maximum displ.: 0.2508418 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -141.3120179 -0.141312E+03 0.224E-02 1.22 0.0 T 2 -141.3120155 0.247046E-05 0.293E-02 1.22 1.0 T 3 -141.3120189 -0.343231E-05 0.114E-02 1.22 1.0 T 4 -141.3120189 -0.828797E-08 0.374E-03 1.22 2.4 T 5 -141.3120192 -0.259049E-06 0.200E-03 1.22 4.5 T 6 -141.3120192 -0.203099E-07 0.410E-04 1.22 22.1 T 7 -141.3120192 -0.189223E-08 0.360E-04 1.22 25.2 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.069 sec * total energy : -139.4288911 Eh change -0.5556483E-04 Eh gradient norm : 0.0010917 Eh/α predicted -0.2630650E-04 ( -52.66%) displ. norm : 0.3717548 α lambda -0.3750394E-04 maximum displ.: 0.2295744 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -141.3121187 -0.141312E+03 0.196E-02 1.23 0.0 T 2 -141.3121177 0.105162E-05 0.212E-02 1.23 1.0 T 3 -141.3121192 -0.149387E-05 0.120E-02 1.23 1.0 T 4 -141.3121194 -0.240080E-06 0.351E-03 1.23 2.6 T 5 -141.3121196 -0.181506E-06 0.215E-03 1.23 4.2 T 6 -141.3121196 -0.312102E-07 0.386E-04 1.23 23.4 T 7 -141.3121196 0.277797E-08 0.360E-04 1.23 25.1 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.067 sec * total energy : -139.4289324 Eh change -0.4123351E-04 Eh gradient norm : 0.0010013 Eh/α predicted -0.1990727E-04 ( -51.72%) displ. norm : 0.2726403 α lambda -0.2434987E-04 maximum displ.: 0.1717087 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -141.3125355 -0.141313E+03 0.140E-02 1.24 0.0 T 2 -141.3125351 0.394795E-06 0.129E-02 1.24 1.0 T 3 -141.3125353 -0.234378E-06 0.107E-02 1.24 1.0 T 4 -141.3125358 -0.436005E-06 0.261E-03 1.24 3.5 T 5 -141.3125358 -0.667139E-07 0.129E-03 1.24 7.0 T 6 -141.3125358 -0.132839E-07 0.246E-04 1.24 36.8 T 7 -141.3125358 0.309228E-09 0.185E-04 1.24 49.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.069 sec * total energy : -139.4289607 Eh change -0.2834614E-04 Eh gradient norm : 0.0007281 Eh/α predicted -0.1257940E-04 ( -55.62%) displ. norm : 0.2406869 α lambda -0.2049970E-04 maximum displ.: 0.1536218 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -141.3129600 -0.141313E+03 0.124E-02 1.24 0.0 T 2 -141.3129597 0.254443E-06 0.108E-02 1.24 1.0 T 3 -141.3129597 0.181556E-07 0.103E-02 1.24 1.0 T 4 -141.3129602 -0.476410E-06 0.158E-03 1.24 5.7 T 5 -141.3129602 -0.455099E-07 0.910E-04 1.24 9.9 T 6 -141.3129603 -0.418126E-08 0.238E-04 1.24 38.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.068 sec * total energy : -139.4289848 Eh change -0.2408761E-04 Eh gradient norm : 0.0005932 Eh/α predicted -0.1051868E-04 ( -56.33%) displ. norm : 0.2295293 α lambda -0.1808084E-04 maximum displ.: 0.1473480 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -141.3130537 -0.141313E+03 0.122E-02 1.24 0.0 T 2 -141.3130534 0.271094E-06 0.111E-02 1.24 1.0 T 3 -141.3130535 -0.863942E-07 0.958E-03 1.24 1.0 T 4 -141.3130538 -0.357962E-06 0.170E-03 1.24 5.3 T 5 -141.3130539 -0.302258E-07 0.755E-04 1.24 12.0 T 6 -141.3130539 -0.354288E-08 0.277E-04 1.24 32.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.069 sec * total energy : -139.4290051 Eh change -0.2031247E-04 Eh gradient norm : 0.0006880 Eh/α predicted -0.9254717E-05 ( -54.44%) displ. norm : 0.2107705 α lambda -0.1537530E-04 maximum displ.: 0.1353897 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -141.3131768 -0.141313E+03 0.112E-02 1.24 0.0 T 2 -141.3131766 0.259218E-06 0.105E-02 1.24 1.0 T 3 -141.3131767 -0.140552E-06 0.841E-03 1.24 1.1 T 4 -141.3131770 -0.263496E-06 0.142E-03 1.24 6.4 T 5 -141.3131770 -0.178171E-07 0.751E-04 1.24 12.0 T 6 -141.3131770 -0.321583E-08 0.219E-04 1.24 41.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.068 sec * total energy : -139.4290228 Eh change -0.1765363E-04 Eh gradient norm : 0.0006976 Eh/α predicted -0.7840219E-05 ( -55.59%) displ. norm : 0.2207419 α lambda -0.1571279E-04 maximum displ.: 0.1404367 α in ANC's #1, #2, #10, ... * RMSD in coord.: 0.5287351 α energy gain -0.1194919E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9677376325655979E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010015 0.010071 0.010174 0.010212 0.010276 0.010453 0.010562 0.010575 0.010604 0.010670 0.010913 Highest eigenvalues 1.307521 1.397834 1.411919 1.427899 1.444754 1.456820 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -141.3131556 -0.141313E+03 0.115E-02 1.24 0.0 T 2 -141.3131554 0.197587E-06 0.105E-02 1.24 1.0 T 3 -141.3131555 -0.861971E-07 0.866E-03 1.24 1.0 T 4 -141.3131557 -0.236111E-06 0.123E-03 1.24 7.3 T 5 -141.3131557 -0.115694E-07 0.659E-04 1.24 13.7 T 6 -141.3131557 -0.243028E-08 0.162E-04 1.24 55.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -139.4290418 Eh change -0.1909301E-04 Eh gradient norm : 0.0006906 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0316410 α lambda -0.6779334E-05 maximum displ.: 0.0115129 α in ANC's #4, #14, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -141.3130414 -0.141313E+03 0.391E-03 1.24 0.0 T 2 -141.3130413 0.134870E-06 0.719E-03 1.24 1.3 T 3 -141.3130415 -0.191733E-06 0.137E-03 1.24 6.6 T 4 -141.3130415 0.866490E-08 0.937E-04 1.24 9.7 T 5 -141.3130415 -0.968484E-08 0.369E-04 1.24 24.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -139.4290500 Eh change -0.8122876E-05 Eh gradient norm : 0.0003705 Eh/α predicted -0.3398652E-05 ( -58.16%) displ. norm : 0.1235876 α lambda -0.1958050E-04 maximum displ.: 0.0468435 α in ANC's #4, #14, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -141.3127005 -0.141313E+03 0.116E-02 1.24 0.0 T 2 -141.3126994 0.113076E-05 0.177E-02 1.24 1.0 T 3 -141.3127009 -0.148198E-05 0.521E-03 1.24 1.7 T 4 -141.3127009 -0.816866E-08 0.230E-03 1.24 3.9 T 5 -141.3127009 -0.471948E-07 0.905E-04 1.24 10.0 T 6 -141.3127009 -0.598823E-08 0.233E-04 1.24 38.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.068 sec * total energy : -139.4290611 Eh change -0.1117263E-04 Eh gradient norm : 0.0014402 Eh/α predicted -0.9861536E-05 ( -11.73%) displ. norm : 0.0556474 α lambda -0.1099590E-04 maximum displ.: 0.0243124 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -141.3127727 -0.141313E+03 0.870E-03 1.24 0.0 T 2 -141.3127718 0.909941E-06 0.178E-02 1.24 1.0 T 3 -141.3127732 -0.136557E-05 0.251E-03 1.24 3.6 T 4 -141.3127731 0.469105E-07 0.200E-03 1.24 4.5 T 5 -141.3127732 -0.576695E-07 0.147E-03 1.24 6.2 T 6 -141.3127732 -0.147765E-07 0.208E-04 1.24 43.6 T 7 -141.3127732 -0.164846E-10 0.217E-04 1.24 41.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -139.4290686 Eh change -0.7475354E-05 Eh gradient norm : 0.0007353 Eh/α predicted -0.5505757E-05 ( -26.35%) displ. norm : 0.0301262 α lambda -0.5035234E-05 maximum displ.: 0.0134298 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -141.3129242 -0.141313E+03 0.301E-03 1.24 0.0 T 2 -141.3129242 0.161646E-07 0.313E-03 1.24 2.9 T 3 -141.3129242 -0.258090E-07 0.186E-03 1.24 4.9 T 4 -141.3129242 -0.455827E-08 0.654E-04 1.24 13.8 T 5 -141.3129242 -0.404742E-08 0.206E-04 1.24 43.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.069 sec * total energy : -139.4290745 Eh change -0.5901886E-05 Eh gradient norm : 0.0004799 Eh/α predicted -0.2518777E-05 ( -57.32%) displ. norm : 0.0964036 α lambda -0.1014163E-04 maximum displ.: 0.0450114 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -141.3129908 -0.141313E+03 0.657E-03 1.24 0.0 T 2 -141.3129907 0.107355E-06 0.758E-03 1.24 1.2 T 3 -141.3129909 -0.150516E-06 0.374E-03 1.24 2.4 T 4 -141.3129909 -0.203353E-07 0.832E-04 1.24 10.9 T 5 -141.3129909 -0.627657E-08 0.321E-04 1.24 28.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -139.4290850 Eh change -0.1047101E-04 Eh gradient norm : 0.0006378 Eh/α predicted -0.5092469E-05 ( -51.37%) displ. norm : 0.1203364 α lambda -0.6961485E-05 maximum displ.: 0.0584434 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -141.3128267 -0.141313E+03 0.673E-03 1.24 0.0 T 2 -141.3128266 0.149982E-07 0.524E-03 1.24 1.7 T 3 -141.3128266 0.408446E-07 0.554E-03 1.24 1.6 T 4 -141.3128267 -0.869514E-07 0.726E-04 1.24 12.5 T 5 -141.3128267 -0.644340E-08 0.322E-04 1.24 28.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.068 sec * total energy : -139.4290931 Eh change -0.8124719E-05 Eh gradient norm : 0.0006870 Eh/α predicted -0.3504533E-05 ( -56.87%) displ. norm : 0.1438291 α lambda -0.7358681E-05 maximum displ.: 0.0700444 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -141.3127747 -0.141313E+03 0.768E-03 1.24 0.0 T 2 -141.3127747 0.110855E-07 0.534E-03 1.24 1.7 T 3 -141.3127745 0.168148E-06 0.695E-03 1.24 1.3 T 4 -141.3127747 -0.211938E-06 0.779E-04 1.24 11.6 T 5 -141.3127748 -0.736142E-08 0.393E-04 1.24 23.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.069 sec * total energy : -139.4291017 Eh change -0.8574779E-05 Eh gradient norm : 0.0004266 Eh/α predicted -0.3714340E-05 ( -56.68%) displ. norm : 0.1519410 α lambda -0.6769681E-05 maximum displ.: 0.0733990 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -141.3127876 -0.141313E+03 0.794E-03 1.24 0.0 T 2 -141.3127876 0.628925E-07 0.652E-03 1.24 1.4 T 3 -141.3127875 0.343416E-07 0.632E-03 1.24 1.4 T 4 -141.3127877 -0.140749E-06 0.112E-03 1.24 8.1 T 5 -141.3127877 -0.962675E-08 0.325E-04 1.24 27.9 T 6 -141.3127877 -0.811639E-09 0.132E-04 1.24 68.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.069 sec * total energy : -139.4291091 Eh change -0.7407073E-05 Eh gradient norm : 0.0002748 Eh/α predicted -0.3421310E-05 ( -53.81%) displ. norm : 0.1305875 α lambda -0.4814577E-05 maximum displ.: 0.0612260 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -141.3128216 -0.141313E+03 0.686E-03 1.24 0.0 T 2 -141.3128216 0.577105E-07 0.558E-03 1.23 1.6 T 3 -141.3128215 0.601348E-07 0.586E-03 1.24 1.5 T 4 -141.3128216 -0.152280E-06 0.721E-04 1.24 12.6 T 5 -141.3128217 -0.450680E-08 0.267E-04 1.24 33.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.070 sec * total energy : -139.4291143 Eh change -0.5210311E-05 Eh gradient norm : 0.0003296 Eh/α predicted -0.2427248E-05 ( -53.41%) displ. norm : 0.1061903 α lambda -0.3897487E-05 maximum displ.: 0.0491164 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -141.3129579 -0.141313E+03 0.589E-03 1.24 0.0 T 2 -141.3129578 0.108639E-06 0.628E-03 1.24 1.4 T 3 -141.3129579 -0.113405E-06 0.394E-03 1.24 2.3 T 4 -141.3129579 -0.367975E-07 0.897E-04 1.24 10.1 T 5 -141.3129579 -0.816044E-08 0.444E-04 1.24 20.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.069 sec * total energy : -139.4291187 Eh change -0.4355723E-05 Eh gradient norm : 0.0003251 Eh/α predicted -0.1958850E-05 ( -55.03%) displ. norm : 0.0977068 α lambda -0.3867263E-05 maximum displ.: 0.0453704 α in ANC's #2, #1, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 53 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0179588 Eh -11.2693 kcal/mol total RMSD : 0.8961344 a0 0.4742 Å total power (kW/mol): -0.8896366 (step) -3.8791 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.155 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.629 sec ( 5.176%) ANC generation ... 0 min, 0.051 sec ( 0.418%) coordinate transformation ... 0 min, 0.005 sec ( 0.038%) single point calculation ... 0 min, 11.356 sec ( 93.427%) optimization log ... 0 min, 0.037 sec ( 0.302%) hessian update ... 0 min, 0.005 sec ( 0.038%) rational function ... 0 min, 0.014 sec ( 0.118%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.41478284857337 -3.31262959913183 1.84385787679291 C -3.69922602362778 -4.11036261388081 0.65727538932879 C -3.22960879349432 -5.54135014508916 0.85847432524865 N -3.67713429272933 -6.00296666247024 2.16769965166725 C -5.09530847725624 -6.36428783139698 2.15835401641617 C -5.64517281346389 -6.07097966578505 3.54778837989913 N -5.27504626728880 -4.71571429274697 3.93637324203047 Mo -3.42185849675595 -4.16972154585067 3.61864362223323 N -2.36764288395391 -5.60381771835767 4.41414494218252 C -1.71369168588965 -6.47507542658177 3.45776377350786 C -2.82931472108724 -7.10937034082047 2.62161663053298 H -1.10156105265102 -7.24908137601231 3.92388408552613 H -1.05086231992985 -5.88729407529873 2.80705781562716 H -3.41088591077091 -7.77640952533035 3.26068024689849 H -2.43613583699790 -7.68929721189140 1.77851957458871 H -6.72740892560298 -6.21113475401023 3.52798586767710 H -5.23528980679023 -6.79284792177764 4.27084833836454 H -5.62000054792354 -5.73368510432976 1.43640092355375 H -5.24343871784202 -7.41470638878009 1.87702966426886 H -3.18520402368614 -3.72929991377187 -0.22864780881507 H -4.77770588818241 -4.08855979300997 0.43744472556097 H -2.13612242627146 -5.55207957866103 0.84190228511765 H -3.59794882311999 -6.19259527409932 0.05348651609585 C -3.92135849201448 -1.34803657431769 0.38719772237338 C -2.99224816687131 -1.95311380714220 1.46493757547647 C -3.05579723495697 -0.96508685834245 2.63648742898852 C -1.53826908694725 -1.98335516487992 0.91871496880916 C -0.53506039496248 -2.62763579229885 1.87642838643040 C 0.74612870466066 -3.10727664158270 1.18065702788689 C 0.54546189887009 -4.35494654771347 0.32116638697970 C 1.78740023615939 -4.61426579889469 -0.54188417296849 C 3.07248259678053 -4.19018531626294 0.18060076975177 C 2.91158291066689 -4.35903228580093 1.68746881625359 C 1.83342558795529 -3.40795215411479 2.22539379995097 C -5.88536052366914 -2.68082908462956 5.17228561686725 C -6.38841063285376 -3.98968164828343 4.55805215720745 C -7.03505778104005 -4.80058200318852 5.70262063162989 C -7.49592289667830 -3.65953547835819 3.52225703965931 C -7.02720515226541 -2.73068650916768 2.40434832457190 C -7.96201259560970 -2.67055460105901 1.18572638899478 C -9.40467336968305 -2.34329375973827 1.57365409689920 C -10.22650589834996 -1.98689090669738 0.32832392432130 C -9.78535094013192 -2.80702480985801 -0.89212698526655 C -9.22465783809333 -4.15480741854254 -0.45112297061703 C -7.92963116260833 -3.95870834838013 0.34607293534568 C -3.13873029832380 -5.19234151440799 6.71320782221068 C -2.27194262406679 -6.06849011815495 5.80187355621473 C -2.80338597384280 -7.51050894860476 5.95907371396239 C -0.80752263007782 -6.05156243878302 6.31633391615058 C -0.09159932958081 -4.71028096252390 6.16708977045959 C 1.40982929514033 -4.77745739880833 6.47825492675617 C 1.68834685728925 -5.22813834246754 7.91426228289039 C 3.18874509842064 -5.26255626821689 8.19743406465757 C 3.82251563425162 -3.89664738995383 7.95437729534105 C 3.55008080655961 -3.44051018727184 6.52470166005947 C 2.04862150865880 -3.40286680646371 6.25659487202894 H -4.95233399708489 -1.37833067557943 0.72965693179084 H -3.85750972396744 -1.85355599021819 -0.57106538560189 H -3.64824032592905 -0.30966152409038 0.21937457710717 H -2.87867222274638 0.03972537277956 2.25942266327091 H -2.29926851040492 -1.16763180184398 3.38788871501488 H -4.04453967820753 -0.98154414757920 3.09292122311102 H -1.52634662524448 -2.52272953574694 -0.02885036929204 H -1.23114180523103 -0.95909557525971 0.70428863810348 H -1.01649838861655 -3.48201262119560 2.38938043708831 H -0.24662443931053 -1.90086131179567 2.63959819206349 H 1.09156278643919 -2.29776448888465 0.52957506148755 H -0.32299889756458 -4.25085598235398 -0.33000738013773 H 0.37206326518667 -5.20895966631673 0.98031292578678 H 1.83577522164067 -5.67681489260216 -0.78906641622350 H 1.70748951582566 -4.06559955623516 -1.48248373121799 H 3.30072405267595 -3.14461950906130 -0.03592664961325 H 3.91407559561542 -4.78578570234931 -0.17779473764544 H 2.64228750437236 -5.39619098481834 1.89727923687886 H 3.86089640546089 -4.16252646642607 2.18872563844002 H 1.37017209891182 -3.86093293626278 3.10532978040962 H 2.29465298672924 -2.46996853657765 2.54123595358787 H -5.28685692478223 -2.88624887852676 6.05765593044485 H -5.29644878290043 -2.12232573642032 4.44707982730398 H -6.73408189089311 -2.07181589194886 5.47359869340474 H -7.68827170772964 -4.15018504021333 6.27825775148346 H -6.27563028565274 -5.19551670332892 6.37258346288982 H -7.63646264829420 -5.62818847032293 5.33746846255134 H -8.32561741960810 -3.19894657542841 4.05892622437992 H -7.87234601885546 -4.58633725342549 3.08927825268604 H -6.93500882988925 -1.71731571318669 2.79888688091803 H -6.03370686379772 -3.05745457620844 2.07798861286538 H -7.60684269109974 -1.84685716435934 0.55559187453405 H -9.42509042174003 -1.50597640440910 2.27363618141782 H -9.85046769884244 -3.20332463214555 2.07417752034126 H -10.11967669761213 -0.92329541437281 0.10414562908354 H -11.28344827689180 -2.16836669143669 0.53500069763601 H -10.63049821834892 -2.95194352186265 -1.56770419797525 H -9.01437429387124 -2.26935869729194 -1.44851074742409 H -9.97301107525619 -4.66458989765085 0.15875954223898 H -9.03091884479835 -4.78413266017309 -1.32244104707308 H -7.08651742303139 -3.90838420626322 -0.34724043053794 H -7.78155443404458 -4.82732106202986 0.98906855903898 H -3.22417484611079 -5.65961195901397 7.69182071310656 H -2.70843422944375 -4.20521879030341 6.84984979684805 H -4.13373050452072 -5.09214401887872 6.28229087645920 H -2.25454525609628 -8.22923444751209 5.35760363316817 H -2.70566779828685 -7.81612444994617 6.99782670793151 H -3.85725389516380 -7.55546073053294 5.69380049746559 H -0.83493166345094 -6.33193197775233 7.36904971517134 H -0.22642068320850 -6.81349341811110 5.79305351105737 H -0.54221789614890 -3.97312809829777 6.83426922460342 H -0.21378367344826 -4.36092445563193 5.13502169849757 H 1.88131141749585 -5.49321625320207 5.79475826378432 H 1.20562060493859 -4.53699721462413 8.60966741851192 H 1.27662134960468 -6.22346316164004 8.08641550268548 H 3.36090400639199 -5.57361817497242 9.23051564538045 H 3.66380780016542 -6.00035698920015 7.54559280581214 H 4.89898142482222 -3.94732487774650 8.13365966030331 H 3.40257061370922 -3.17009620781876 8.65467195689543 H 3.98180184410547 -2.45050981407528 6.35978289477418 H 4.02807186049233 -4.13303013051296 5.82762656959483 H 1.87099990113391 -3.06854075317516 5.23280289273735 H 1.58459814504213 -2.67842041638145 6.93116789224583 N -2.79040743952033 -2.86313637647977 4.85150441089447 H -1.78680934744565 -2.69472068811860 4.95185974329898 H -3.24044063464479 -2.24392822865489 5.52082314957611 Bond Distances (Angstroems) --------------------------- N1-C2=1.4578 N1-Mo8=1.9709 N1-C25=1.4732 C2-N1=1.4578 C2-C3=1.5195 C2-H20=1.0928 C2-H21=1.1009 C3-C2=1.5195 C3-N4=1.4586 C3-H22=1.0937 C3-H23=1.0990 N4-C3=1.4586 N4-C5=1.4635 N4-Mo8=2.3518 N4-C11=1.4659 C5-N4=1.4635 C5-C6=1.5228 C5-H18=1.0928 C5-H19=1.0975 C6-C5=1.5228 C6-N7=1.4576 C6-H16=1.0915 C6-H17=1.1009 N7-C6=1.4576 N7-Mo8=1.9579 N7-C36=1.4674 Mo8-N1=1.9709 Mo8-N4=2.3518 Mo8-N7=1.9579 Mo8-N9=1.9496 Mo8-N120=1.9042 N9-Mo8=1.9496 N9-C10=1.4496 N9-C47=1.4666 C10-N9=1.4496 C10-C11=1.5317 C10-H12=1.0914 C10-H13=1.0992 C11-N4=1.4659 C11-C10=1.5317 C11-H14=1.0916 C11-H15=1.0962 H12-C10=1.0914 H13-C10=1.0992 H14-C11=1.0916 H15-C11=1.0962 H16-C6=1.0915 H17-C6=1.1009 H18-C5=1.0928 H19-C5=1.0975 H20-C2=1.0928 H21-C2=1.1009 H22-C3=1.0937 H23-C3=1.0990 C24-C25=1.5462 C24-H57=1.0868 C24-H58=1.0853 C24-H59=1.0867 C25-N1=1.4732 C25-C24=1.5462 C25-C26=1.5339 C25-C27=1.5535 C26-C25=1.5339 C26-H60=1.0877 C26-H61=1.0853 C26-H62=1.0891 C27-C25=1.5535 C27-C28=1.5293 C27-H63=1.0904 C27-H64=1.0906 C28-C27=1.5293 C28-C29=1.5348 C28-H65=1.1067 C28-H66=1.0926 C29-C28=1.5348 C29-C30=1.5283 C29-C34=1.5376 C29-H67=1.0948 C30-C29=1.5283 C30-C31=1.5344 C30-H68=1.0905 C30-H69=1.0926 C31-C30=1.5344 C31-C32=1.5340 C31-H70=1.0920 C31-H71=1.0919 C32-C31=1.5340 C32-C33=1.5248 C32-H72=1.0919 C32-H73=1.0915 C33-C32=1.5248 C33-C34=1.5350 C33-H74=1.0919 C33-H75=1.0914 C34-C29=1.5376 C34-C33=1.5350 C34-H76=1.0927 C34-H77=1.0919 C35-C36=1.5308 C35-H78=1.0882 C35-H79=1.0884 C35-H80=1.0872 C36-N7=1.4674 C36-C35=1.5308 C36-C37=1.5446 C36-C38=1.5519 C37-C36=1.5446 C37-H81=1.0868 C37-H82=1.0870 C37-H83=1.0863 C38-C36=1.5519 C38-C39=1.5271 C38-H84=1.0902 C38-H85=1.0900 C39-C38=1.5271 C39-C40=1.5370 C39-H86=1.0914 C39-H87=1.0956 C40-C39=1.5370 C40-C41=1.5293 C40-C45=1.5380 C40-H88=1.0962 C41-C40=1.5293 C41-C42=1.5340 C41-H89=1.0916 C41-H90=1.0904 C42-C41=1.5340 C42-C43=1.5352 C42-H91=1.0922 C42-H92=1.0921 C43-C42=1.5352 C43-C44=1.5249 C43-H93=1.0916 C43-H94=1.0923 C44-C43=1.5249 C44-C45=1.5333 C44-H95=1.0917 C44-H96=1.0921 C45-C40=1.5380 C45-C44=1.5333 C45-H97=1.0927 C45-H98=1.0908 C46-C47=1.5328 C46-H99=1.0878 C46-H100=1.0855 C46-H101=1.0889 C47-N9=1.4666 C47-C46=1.5328 C47-C48=1.5449 C47-C49=1.5523 C48-C47=1.5449 C48-H102=1.0861 C48-H103=1.0872 C48-H104=1.0877 C49-C47=1.5523 C49-C50=1.5277 C49-H105=1.0898 C49-H106=1.0918 C50-C49=1.5277 C50-C51=1.5348 C50-H107=1.0916 C50-H108=1.0964 C51-C50=1.5348 C51-C52=1.5306 C51-C56=1.5319 C51-H109=1.0963 C52-C51=1.5306 C52-C53=1.5273 C52-H110=1.0928 C52-H111=1.0908 C53-C52=1.5273 C53-C54=1.5253 C53-H112=1.0925 C53-H113=1.0931 C54-C53=1.5253 C54-C55=1.5252 C54-H114=1.0925 C54-H115=1.0930 C55-C54=1.5252 C55-C56=1.5257 C55-H116=1.0926 C55-H117=1.0927 C56-C51=1.5319 C56-C55=1.5257 C56-H118=1.0915 C56-H119=1.0932 H57-C24=1.0868 H58-C24=1.0853 H59-C24=1.0867 H60-C26=1.0877 H61-C26=1.0853 H62-C26=1.0891 H63-C27=1.0904 H64-C27=1.0906 H65-C28=1.1067 H66-C28=1.0926 H67-C29=1.0948 H68-C30=1.0905 H69-C30=1.0926 H70-C31=1.0920 H71-C31=1.0919 H72-C32=1.0919 H73-C32=1.0915 H74-C33=1.0919 H75-C33=1.0914 H76-C34=1.0927 H77-C34=1.0919 H78-C35=1.0882 H79-C35=1.0884 H80-C35=1.0872 H81-C37=1.0868 H82-C37=1.0870 H83-C37=1.0863 H84-C38=1.0902 H85-C38=1.0900 H86-C39=1.0914 H87-C39=1.0956 H88-C40=1.0962 H89-C41=1.0916 H90-C41=1.0904 H91-C42=1.0922 H92-C42=1.0921 H93-C43=1.0916 H94-C43=1.0923 H95-C44=1.0917 H96-C44=1.0921 H97-C45=1.0927 H98-C45=1.0908 H99-C46=1.0878 H100-C46=1.0855 H101-C46=1.0889 H102-C48=1.0861 H103-C48=1.0872 H104-C48=1.0877 H105-C49=1.0898 H106-C49=1.0918 H107-C50=1.0916 H108-C50=1.0964 H109-C51=1.0963 H110-C52=1.0928 H111-C52=1.0908 H112-C53=1.0925 H113-C53=1.0931 H114-C54=1.0925 H115-C54=1.0930 H116-C55=1.0926 H117-C55=1.0927 H118-C56=1.0915 H119-C56=1.0932 N120-Mo8=1.9042 N120-H121=1.0226 N120-H122=1.0168 H121-N120=1.0226 H122-N120=1.0168 C H Rav=1.0917 sigma=0.0038 Rmin=1.0853 Rmax=1.1067 75 C C Rav=1.5336 sigma=0.0082 Rmin=1.5195 Rmax=1.5535 36 N H Rav=1.0197 sigma=0.0029 Rmin=1.0168 Rmax=1.0226 2 N C Rav=1.4623 sigma=0.0066 Rmin=1.4496 Rmax=1.4732 9 Mo N Rav=2.0269 sigma=0.1640 Rmin=1.9042 Rmax=2.3518 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.62 C25-N1-C2=110.58 C25-N1-Mo8=129.34 C3-C2-N1=110.32 H20-C2-N1=112.16 H20-C2-C3=106.88 H21-C2-N1=110.05 H21-C2-C3=110.36 H21-C2-H20=106.98 N4-C3-C2=108.79 H22-C3-C2=108.44 H22-C3-N4=108.50 H23-C3-C2=110.95 H23-C3-N4=111.54 H23-C3-H22=108.55 C5-N4-C3=111.70 Mo8-N4-C3=105.89 Mo8-N4-C5=107.55 C11-N4-C3=109.84 C11-N4-C5=112.09 C11-N4-Mo8=109.54 C6-C5-N4=107.25 H18-C5-N4=109.09 H18-C5-C6=108.56 H19-C5-N4=111.64 H19-C5-C6=111.68 H19-C5-H18=108.55 N7-C6-C5=109.31 H16-C6-C5=108.47 H16-C6-N7=112.09 H17-C6-C5=109.79 H17-C6-N7=109.88 H17-C6-H16=107.27 Mo8-N7-C6=117.15 C36-N7-C6=112.35 C36-N7-Mo8=130.46 N4-Mo8-N1= 77.52 N7-Mo8-N1=105.71 N7-Mo8-N4= 77.29 N9-Mo8-N1=133.27 N9-Mo8-N4= 74.75 N9-Mo8-N7=103.91 N120-Mo8-N1=106.47 N120-Mo8-N4=166.00 N120-Mo8-N7=113.59 N120-Mo8-N9= 93.51 C10-N9-Mo8=114.64 C47-N9-Mo8=130.88 C47-N9-C10=113.85 C11-C10-N9=106.29 H12-C10-N9=113.42 H12-C10-C11=110.36 H13-C10-N9=109.95 H13-C10-C11=109.72 H13-C10-H12=107.09 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=329.08 C3-C2-N1-C25=142.07 H20-C2-N1-Mo8=210.05 H20-C2-N1-C25= 23.04 H21-C2-N1-Mo8= 91.08 H21-C2-N1-C25=264.07 N4-C3-C2-N1= 46.65 N4-C3-C2-H20=168.85 N4-C3-C2-H21=284.83 H22-C3-C2-N1=288.83 H22-C3-C2-H20= 51.03 H22-C3-C2-H21=167.01 H23-C3-C2-N1=169.71 H23-C3-C2-H20=291.90 H23-C3-C2-H21= 47.88 C5-N4-C3-C2= 77.73 C5-N4-C3-H22=195.51 C5-N4-C3-H23=315.03 Mo8-N4-C3-C2=320.94 Mo8-N4-C3-H22= 78.72 Mo8-N4-C3-H23=198.24 C11-N4-C3-C2=202.75 C11-N4-C3-H22=320.53 C11-N4-C3-H23= 80.05 C6-C5-N4-C3=211.18 C6-C5-N4-Mo8=326.96 C6-C5-N4-C11= 87.42 H18-C5-N4-C3=328.57 H18-C5-N4-Mo8= 84.35 H18-C5-N4-C11=204.81 H19-C5-N4-C3= 88.53 H19-C5-N4-Mo8=204.31 H19-C5-N4-C11=324.78 N7-C6-C5-N4= 50.33 N7-C6-C5-H18=292.59 N7-C6-C5-H19=172.94 H16-C6-C5-N4=172.81 H16-C6-C5-H18= 55.08 H16-C6-C5-H19=295.43 H17-C6-C5-N4=289.74 H17-C6-C5-H18=172.00 H17-C6-C5-H19= 52.35 Mo8-N7-C6-C5=314.35 Mo8-N7-C6-H16=194.06 Mo8-N7-C6-H17= 74.89 C36-N7-C6-C5=136.21 C36-N7-C6-H16= 15.92 C36-N7-C6-H17=256.75 N4-Mo8-N1-C2= 6.66 N4-Mo8-N1-C25=195.16 N7-Mo8-N1-C2=293.90 N7-Mo8-N1-C25=122.40 N9-Mo8-N1-C2= 61.33 N9-Mo8-N1-C25=249.83 N120-Mo8-N1-C2=172.80 N120-Mo8-N1-C25= 1.29 N1-Mo8-N4-C3= 19.01 N1-Mo8-N4-C5=259.46 N1-Mo8-N4-C11=137.40 N7-Mo8-N4-C3=128.54 N7-Mo8-N4-C5= 8.99 N7-Mo8-N4-C11=246.93 N9-Mo8-N4-C3=237.02 N9-Mo8-N4-C5=117.47 N9-Mo8-N4-C11=355.41 N120-Mo8-N4-C3=270.83 N120-Mo8-N4-C5=151.28 N120-Mo8-N4-C11= 29.22 N1-Mo8-N7-C6= 92.78 N1-Mo8-N7-C36=270.52 N4-Mo8-N7-C6= 19.86 N4-Mo8-N7-C36=197.60 N9-Mo8-N7-C6=309.35 N9-Mo8-N7-C36=127.08 N120-Mo8-N7-C6=209.15 N120-Mo8-N7-C36= 26.89 C10-N9-Mo8-N1=339.51 C10-N9-Mo8-N4= 35.17 C10-N9-Mo8-N7=107.56 C10-N9-Mo8-N120=222.92 C47-N9-Mo8-N1=169.33 C47-N9-Mo8-N4=224.98 C47-N9-Mo8-N7=297.38 C47-N9-Mo8-N120= 52.74 C11-C10-N9-Mo8=299.44 C11-C10-N9-C47=111.34 H12-C10-N9-Mo8=178.00 H12-C10-N9-C47=349.89 H13-C10-N9-Mo8= 58.14 H13-C10-N9-C47=230.03 CMA Distance (Angstroems) --------------------------- R(CMA): 1.8057 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 262 : : # shells 168 : : # electrons 263 : : 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 -141.3129579 -0.141313E+03 0.896E-05 1.24 0.0 T 2 -141.3129579 0.628404E-10 0.133E-04 1.24 68.2 T 3 -141.3129579 -0.121616E-09 0.447E-05 1.24 202.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7061300 -19.2148 ... ... ... ... 126 2.0000 -0.4163488 -11.3294 127 2.0000 -0.4149418 -11.2911 128 2.0000 -0.4100628 -11.1584 129 2.0000 -0.3922907 -10.6748 130 2.0000 -0.3764424 -10.2435 131 2.0000 -0.3650820 -9.9344 132 1.0000 -0.3243276 -8.8254 (HOMO) 133 -0.2789128 -7.5896 (LUMO) 134 -0.2387227 -6.4960 135 -0.2043718 -5.5612 136 -0.1039486 -2.8286 137 -0.0543030 -1.4777 ... ... ... 262 2.0822529 56.6610 ------------------------------------------------------------- HL-Gap 0.0454148 Eh 1.2358 eV Fermi-level -0.3231625 Eh -8.7937 eV SCC (total) 0 d, 0 h, 0 min, 0.132 sec SCC setup ... 0 min, 0.003 sec ( 2.474%) Dispersion ... 0 min, 0.003 sec ( 1.952%) classical contributions ... 0 min, 0.000 sec ( 0.277%) integral evaluation ... 0 min, 0.016 sec ( 12.070%) iterations ... 0 min, 0.041 sec ( 30.939%) molecular gradient ... 0 min, 0.068 sec ( 51.361%) printout ... 0 min, 0.001 sec ( 0.901%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.429118667574 Eh :: :: total w/o Gsasa/hb -139.391953314488 Eh :: :: gradient norm 0.000325485905 Eh/a0 :: :: HOMO-LUMO gap 1.235800638062 eV :: ::.................................................:: :: SCC energy -141.312957938993 Eh :: :: -> isotropic ES 0.122302292880 Eh :: :: -> anisotropic ES 0.025544084017 Eh :: :: -> anisotropic XC 0.077767967230 Eh :: :: -> dispersion -0.151086738781 Eh :: :: -> Gsolv -0.079411727993 Eh :: :: -> Gelec -0.042246374907 Eh :: :: -> Gsasa -0.041689232958 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.874998309370 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 : 0.00033 estimated CPU time 56.73 min estimated wall time 8.11 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 11.32 16.51 19.65 21.89 29.67 35.74 eigval : 36.43 41.26 47.77 51.71 59.26 69.24 eigval : 71.21 75.52 85.79 98.88 106.19 111.48 eigval : 120.49 133.25 142.87 150.42 157.50 158.30 eigval : 164.39 169.22 174.58 181.39 185.66 191.35 eigval : 198.71 207.99 210.19 214.88 227.28 228.30 eigval : 231.12 232.28 235.75 235.91 242.99 257.53 eigval : 260.69 264.26 268.73 277.79 284.28 302.51 eigval : 308.51 311.76 316.20 322.35 326.58 332.89 eigval : 340.11 346.41 362.83 371.82 373.23 380.85 eigval : 388.43 398.36 402.16 411.93 418.72 420.48 eigval : 422.44 427.71 435.37 440.31 444.65 457.51 eigval : 460.09 467.90 472.91 481.73 489.55 505.12 eigval : 514.36 523.35 535.67 538.56 543.38 552.35 eigval : 559.78 571.43 581.14 588.15 599.23 599.65 eigval : 603.27 617.40 698.11 776.14 787.70 793.56 eigval : 796.78 798.92 802.35 803.48 806.39 820.98 eigval : 821.81 826.32 831.89 842.07 870.63 875.72 eigval : 897.01 902.31 907.77 911.10 919.08 919.26 eigval : 921.37 933.07 933.68 934.66 936.34 942.92 eigval : 945.11 945.34 947.67 951.53 956.45 959.83 eigval : 966.58 967.54 970.37 974.28 978.01 979.36 eigval : 982.71 984.69 986.49 993.60 995.40 999.96 eigval : 1014.98 1020.27 1023.59 1036.72 1042.40 1047.74 eigval : 1054.62 1063.27 1070.50 1072.88 1075.87 1087.54 eigval : 1088.71 1090.41 1094.15 1096.84 1102.89 1104.33 eigval : 1105.90 1111.69 1112.90 1113.97 1116.83 1123.85 eigval : 1127.99 1129.15 1137.98 1139.42 1143.64 1145.32 eigval : 1146.88 1153.69 1156.94 1158.21 1158.61 1163.46 eigval : 1167.70 1173.35 1180.29 1186.90 1190.67 1195.09 eigval : 1196.82 1199.88 1204.44 1206.75 1214.99 1217.27 eigval : 1221.38 1226.11 1226.86 1231.30 1232.20 1235.49 eigval : 1242.03 1246.94 1249.56 1251.21 1251.80 1252.26 eigval : 1255.39 1260.34 1264.61 1267.24 1273.85 1277.65 eigval : 1281.13 1290.57 1295.07 1297.13 1302.46 1304.16 eigval : 1312.72 1313.93 1314.75 1320.75 1320.89 1324.65 eigval : 1332.53 1337.15 1338.16 1338.75 1340.75 1342.17 eigval : 1345.15 1345.72 1350.06 1351.84 1352.62 1353.59 eigval : 1356.07 1357.56 1358.50 1359.26 1360.70 1361.98 eigval : 1363.46 1367.76 1368.75 1384.80 1391.38 1394.61 eigval : 1409.19 1415.46 1418.52 1450.37 1455.89 1458.40 eigval : 1461.28 1463.69 1466.10 1467.97 1470.69 1472.50 eigval : 1477.01 1478.67 1478.80 1482.44 1484.45 1484.67 eigval : 1486.73 1487.37 1488.33 1488.97 1489.45 1489.79 eigval : 1490.63 1491.91 1493.01 1494.12 1494.25 1496.40 eigval : 1497.29 1498.07 1500.04 1502.32 1503.04 1503.41 eigval : 1505.46 1507.17 1511.26 1513.75 1514.44 1521.60 eigval : 1543.22 2781.46 2846.68 2848.91 2865.38 2890.80 eigval : 2907.17 2911.67 2914.14 2917.63 2919.28 2934.82 eigval : 2938.72 2951.64 2952.46 2953.70 2953.88 2954.04 eigval : 2954.40 2955.15 2958.88 2959.41 2962.12 2962.36 eigval : 2964.66 2965.47 2966.58 2967.23 2968.27 2968.78 eigval : 2970.07 2972.65 2973.10 2973.44 2973.93 2974.37 eigval : 2975.43 2977.08 2977.13 2978.29 2978.39 2979.13 eigval : 2979.91 2980.36 2983.08 2983.83 2986.25 2986.74 eigval : 2988.37 2988.53 2988.59 2988.87 2989.36 2993.02 eigval : 2994.96 3000.09 3001.57 3002.26 3002.81 3013.57 eigval : 3015.22 3017.63 3024.57 3025.55 3026.18 3034.11 eigval : 3035.58 3038.52 3038.77 3040.39 3046.83 3049.48 eigval : 3050.50 3051.67 3053.09 3057.73 3275.27 3354.84 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7061301 -19.2148 ... ... ... ... 120 2.0000 -0.4228685 -11.5068 121 2.0000 -0.4214319 -11.4677 122 2.0000 -0.4199402 -11.4272 123 2.0000 -0.4197332 -11.4215 124 2.0000 -0.4175881 -11.3632 125 2.0000 -0.4168261 -11.3424 126 2.0000 -0.4163489 -11.3294 127 2.0000 -0.4149417 -11.2911 128 2.0000 -0.4100629 -11.1584 129 2.0000 -0.3922907 -10.6748 130 2.0000 -0.3764424 -10.2435 131 2.0000 -0.3650820 -9.9344 132 1.0000 -0.3243276 -8.8254 (HOMO) 133 -0.2789128 -7.5896 (LUMO) 134 -0.2387227 -6.4960 135 -0.2043718 -5.5612 136 -0.1039486 -2.8286 137 -0.0543030 -1.4777 138 -0.0251594 -0.6846 139 -0.0059941 -0.1631 140 0.0014492 0.0394 141 0.0089309 0.2430 142 0.0147142 0.4004 143 0.0189009 0.5143 ... ... ... 262 2.0822529 56.6610 ------------------------------------------------------------- HL-Gap 0.0454148 Eh 1.2358 eV Fermi-level -0.3231625 Eh -8.7937 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.279 27.214 7.748 2 6 C 3.841 0.010 20.373 6.421 3 6 C 3.802 -0.012 20.783 6.490 4 7 N 3.460 -0.112 23.431 7.189 5 6 C 3.786 -0.014 20.833 6.501 6 6 C 3.874 0.004 20.458 6.431 7 7 N 2.675 -0.252 26.546 7.652 8 42 Mo 4.727 0.535 361.835 39.123 9 7 N 2.680 -0.265 26.858 7.697 10 6 C 3.920 0.010 20.344 6.410 11 6 C 3.786 -0.016 20.874 6.508 12 1 H 0.924 0.061 2.185 2.312 13 1 H 0.923 0.054 2.267 2.355 14 1 H 0.924 0.080 1.982 2.201 15 1 H 0.924 0.061 2.184 2.311 16 1 H 0.924 0.063 2.164 2.300 17 1 H 0.923 0.056 2.251 2.346 18 1 H 0.924 0.080 1.974 2.197 19 1 H 0.924 0.060 2.197 2.318 20 1 H 0.924 0.054 2.276 2.359 21 1 H 0.923 0.050 2.319 2.382 22 1 H 0.924 0.075 2.026 2.226 23 1 H 0.923 0.058 2.227 2.334 24 6 C 3.761 -0.121 22.874 6.818 25 6 C 3.870 0.088 19.088 6.212 26 6 C 3.765 -0.126 22.965 6.830 27 6 C 3.805 -0.074 21.909 6.664 28 6 C 3.801 -0.057 21.594 6.616 29 6 C 3.853 -0.020 20.899 6.502 30 6 C 3.806 -0.058 21.604 6.617 31 6 C 3.804 -0.057 21.604 6.617 32 6 C 3.803 -0.057 21.590 6.615 33 6 C 3.803 -0.055 21.568 6.612 34 6 C 3.807 -0.060 21.640 6.622 35 6 C 3.768 -0.131 23.059 6.844 36 6 C 3.868 0.085 19.133 6.220 37 6 C 3.759 -0.123 22.904 6.823 38 6 C 3.806 -0.074 21.903 6.662 39 6 C 3.801 -0.066 21.759 6.641 40 6 C 3.852 -0.018 20.867 6.497 41 6 C 3.805 -0.061 21.675 6.628 42 6 C 3.803 -0.056 21.584 6.614 43 6 C 3.803 -0.056 21.576 6.613 44 6 C 3.803 -0.056 21.579 6.613 45 6 C 3.805 -0.060 21.642 6.623 46 6 C 3.768 -0.129 23.010 6.836 47 6 C 3.867 0.088 19.077 6.211 48 6 C 3.760 -0.120 22.838 6.813 49 6 C 3.806 -0.071 21.856 6.655 50 6 C 3.803 -0.058 21.623 6.620 51 6 C 3.854 -0.019 20.880 6.499 52 6 C 3.807 -0.061 21.675 6.627 53 6 C 3.805 -0.055 21.565 6.611 54 6 C 3.805 -0.056 21.575 6.612 55 6 C 3.805 -0.055 21.563 6.611 56 6 C 3.809 -0.061 21.670 6.626 57 1 H 0.925 0.055 2.260 2.351 58 1 H 0.925 0.042 2.426 2.436 59 1 H 0.925 0.047 2.358 2.402 60 1 H 0.925 0.059 2.215 2.328 61 1 H 0.925 0.064 2.151 2.294 62 1 H 0.925 0.062 2.171 2.304 63 1 H 0.924 0.044 2.400 2.423 64 1 H 0.924 0.047 2.364 2.404 65 1 H 0.922 0.055 2.259 2.350 66 1 H 0.924 0.039 2.467 2.456 67 1 H 0.924 0.039 2.462 2.454 68 1 H 0.924 0.032 2.565 2.505 69 1 H 0.924 0.032 2.561 2.503 70 1 H 0.924 0.029 2.597 2.520 71 1 H 0.924 0.027 2.628 2.535 72 1 H 0.924 0.030 2.593 2.518 73 1 H 0.924 0.024 2.667 2.554 74 1 H 0.924 0.034 2.527 2.486 75 1 H 0.924 0.026 2.638 2.540 76 1 H 0.924 0.031 2.566 2.505 77 1 H 0.924 0.027 2.634 2.538 78 1 H 0.925 0.064 2.155 2.295 79 1 H 0.925 0.074 2.043 2.235 80 1 H 0.925 0.065 2.138 2.287 81 1 H 0.925 0.052 2.296 2.370 82 1 H 0.925 0.050 2.318 2.381 83 1 H 0.925 0.044 2.394 2.420 84 1 H 0.925 0.047 2.357 2.401 85 1 H 0.925 0.044 2.401 2.423 86 1 H 0.924 0.039 2.463 2.454 87 1 H 0.924 0.057 2.240 2.340 88 1 H 0.924 0.031 2.567 2.505 89 1 H 0.924 0.030 2.590 2.517 90 1 H 0.924 0.037 2.492 2.469 91 1 H 0.924 0.024 2.668 2.554 92 1 H 0.924 0.024 2.676 2.558 93 1 H 0.924 0.022 2.709 2.574 94 1 H 0.924 0.030 2.592 2.518 95 1 H 0.924 0.032 2.553 2.499 96 1 H 0.924 0.025 2.654 2.548 97 1 H 0.924 0.025 2.656 2.548 98 1 H 0.924 0.034 2.532 2.488 99 1 H 0.925 0.059 2.206 2.323 100 1 H 0.925 0.062 2.172 2.304 101 1 H 0.925 0.076 2.017 2.221 102 1 H 0.925 0.044 2.395 2.420 103 1 H 0.925 0.049 2.338 2.391 104 1 H 0.925 0.050 2.323 2.384 105 1 H 0.925 0.047 2.352 2.398 106 1 H 0.924 0.039 2.457 2.451 107 1 H 0.924 0.036 2.508 2.476 108 1 H 0.924 0.038 2.482 2.464 109 1 H 0.924 0.031 2.572 2.508 110 1 H 0.924 0.033 2.545 2.495 111 1 H 0.924 0.032 2.552 2.498 112 1 H 0.924 0.024 2.671 2.556 113 1 H 0.924 0.029 2.603 2.523 114 1 H 0.924 0.022 2.704 2.571 115 1 H 0.924 0.029 2.595 2.519 116 1 H 0.924 0.025 2.659 2.550 117 1 H 0.924 0.030 2.580 2.512 118 1 H 0.924 0.030 2.591 2.517 119 1 H 0.924 0.031 2.573 2.509 120 7 N 2.574 -0.418 30.889 8.254 121 1 H 0.865 0.174 1.250 1.751 122 1 H 0.860 0.180 1.213 1.725 Mol. C6AA /au·bohr⁶ : 117759.757133 Mol. C8AA /au·bohr⁸ : 2898181.051695 Mol. α(0) /au : 520.148877 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 3.278 -- 8 Mo 1.047 2 C 1.001 25 C 0.973 2 6 C 3.985 -- 1 N 1.001 3 C 0.987 20 H 0.952 21 H 0.938 3 6 C 3.971 -- 2 C 0.987 4 N 0.975 23 H 0.963 22 H 0.948 4 7 N 3.435 -- 3 C 0.975 11 C 0.975 5 C 0.970 8 Mo 0.354 5 6 C 3.968 -- 6 C 0.987 4 N 0.970 19 H 0.964 18 H 0.947 6 6 C 3.980 -- 7 N 0.993 5 C 0.987 16 H 0.953 17 H 0.931 7 7 N 3.358 -- 8 Mo 1.139 6 C 0.993 36 C 0.972 8 42 Mo 6.229 -- 120 N 1.239 7 N 1.139 9 N 1.104 1 N 1.047 4 N 0.354 9 7 N 3.340 -- 8 Mo 1.104 10 C 1.008 47 C 0.973 10 6 C 3.986 -- 9 N 1.008 11 C 0.975 12 H 0.954 13 H 0.930 11 6 C 3.969 -- 4 N 0.975 10 C 0.975 15 H 0.964 14 H 0.954 12 1 H 0.995 -- 10 C 0.954 13 1 H 0.995 -- 10 C 0.930 14 1 H 0.993 -- 11 C 0.954 15 1 H 0.994 -- 11 C 0.964 16 1 H 0.995 -- 6 C 0.953 17 1 H 0.996 -- 6 C 0.931 18 1 H 0.993 -- 5 C 0.947 19 1 H 0.995 -- 5 C 0.964 20 1 H 0.996 -- 2 C 0.952 21 1 H 0.995 -- 2 C 0.938 22 1 H 0.993 -- 3 C 0.948 23 1 H 0.995 -- 3 C 0.963 24 6 C 3.990 -- 59 H 0.983 25 C 0.981 58 H 0.980 57 H 0.979 25 6 C 3.977 -- 26 C 0.985 24 C 0.981 1 N 0.973 27 C 0.958 26 6 C 3.990 -- 25 C 0.985 60 H 0.980 62 H 0.955 61 H 0.949 27 6 C 3.987 -- 28 C 1.008 64 H 0.973 63 H 0.963 25 C 0.958 28 6 C 3.990 -- 27 C 1.008 29 C 0.993 66 H 0.971 65 H 0.904 29 6 C 3.993 -- 30 C 1.000 34 C 0.993 28 C 0.993 67 H 0.966 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.973 68 H 0.971 31 6 C 3.997 -- 32 C 1.005 30 C 1.004 71 H 0.981 70 H 0.981 32 6 C 3.997 -- 33 C 1.010 31 C 1.005 72 H 0.979 73 H 0.979 33 6 C 3.997 -- 32 C 1.010 34 C 1.003 74 H 0.979 75 H 0.979 34 6 C 3.996 -- 33 C 1.003 29 C 0.993 77 H 0.981 76 H 0.973 35 6 C 3.989 -- 36 C 0.985 80 H 0.980 78 H 0.962 79 H 0.932 36 6 C 3.970 -- 35 C 0.985 37 C 0.979 7 N 0.972 38 C 0.960 37 6 C 3.989 -- 81 H 0.983 83 H 0.981 36 C 0.979 82 H 0.975 38 6 C 3.991 -- 39 C 1.008 84 H 0.972 85 H 0.961 36 C 0.960 39 6 C 3.994 -- 38 C 1.008 40 C 0.993 86 H 0.974 87 H 0.938 40 6 C 3.994 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.968 41 6 C 3.996 -- 42 C 1.004 40 C 0.998 89 H 0.978 90 H 0.977 42 6 C 3.997 -- 41 C 1.004 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 0.995 97 H 0.979 98 H 0.971 46 6 C 3.991 -- 47 C 0.986 99 H 0.980 100 H 0.957 101 H 0.937 47 6 C 3.971 -- 46 C 0.986 48 C 0.976 9 N 0.973 49 C 0.960 48 6 C 3.990 -- 103 H 0.982 102 H 0.979 47 C 0.976 104 H 0.971 49 6 C 3.993 -- 50 C 1.007 105 H 0.971 106 H 0.969 47 C 0.960 50 6 C 3.994 -- 49 C 1.007 51 C 0.993 107 H 0.970 108 H 0.952 51 6 C 3.994 -- 52 C 0.998 56 C 0.996 50 C 0.993 109 H 0.967 52 6 C 3.997 -- 53 C 1.007 51 C 0.998 110 H 0.977 111 H 0.974 53 6 C 3.998 -- 54 C 1.009 52 C 1.007 113 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 0.978 116 H 0.978 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.973 57 1 H 0.996 -- 24 C 0.979 58 1 H 0.998 -- 24 C 0.980 59 1 H 0.997 -- 24 C 0.983 60 1 H 0.996 -- 26 C 0.980 61 1 H 0.995 -- 26 C 0.949 62 1 H 0.995 -- 26 C 0.955 63 1 H 0.998 -- 27 C 0.963 64 1 H 0.997 -- 27 C 0.973 65 1 H 0.996 -- 28 C 0.904 66 1 H 0.998 -- 28 C 0.971 67 1 H 0.995 -- 29 C 0.966 68 1 H 0.999 -- 30 C 0.971 69 1 H 0.999 -- 30 C 0.973 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.981 72 1 H 0.999 -- 32 C 0.979 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 0.999 -- 34 C 0.973 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.962 79 1 H 0.995 -- 35 C 0.932 80 1 H 0.995 -- 35 C 0.980 81 1 H 0.996 -- 37 C 0.983 82 1 H 0.997 -- 37 C 0.975 83 1 H 0.998 -- 37 C 0.981 84 1 H 0.996 -- 38 C 0.972 85 1 H 0.998 -- 38 C 0.961 86 1 H 0.998 -- 39 C 0.974 87 1 H 0.996 -- 39 C 0.938 88 1 H 0.999 -- 40 C 0.968 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.977 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 0.995 -- 46 C 0.980 100 1 H 0.995 -- 46 C 0.957 101 1 H 0.993 -- 46 C 0.937 102 1 H 0.998 -- 48 C 0.979 103 1 H 0.997 -- 48 C 0.982 104 1 H 0.997 -- 48 C 0.971 105 1 H 0.997 -- 49 C 0.971 106 1 H 0.998 -- 49 C 0.969 107 1 H 0.998 -- 50 C 0.970 108 1 H 0.998 -- 50 C 0.952 109 1 H 0.999 -- 51 C 0.967 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.974 112 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 0.978 117 1 H 0.999 -- 55 C 0.978 118 1 H 0.999 -- 56 C 0.973 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.272 -- 8 Mo 1.239 122 H 0.916 121 H 0.900 121 1 H 0.961 -- 120 N 0.900 122 1 H 0.959 -- 120 N 0.916 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.843 -8.878 6.236 full: -6.493 -8.987 6.014 32.059 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -15.922 90.829 39.145 -67.700 -82.247 -23.223 q+dip: -18.834 89.049 44.404 -61.043 -79.755 -25.570 full: -18.281 88.713 43.719 -60.183 -79.527 -25.437 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 712.0234424 center of mass at/Å : -2.8802575 -4.1464865 3.2614801 moments of inertia/u·Å² : 0.4745366E+04 0.1193312E+05 0.1405803E+05 rotational constants/cm⁻¹ : 0.3552441E-02 0.1412676E-02 0.1199146E-02 * 120 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4578286 2 6 C 3 6 C 1.5194562 3 6 C 4 7 N 1.4585747 4 7 N 5 6 C 1.4635091 5 6 C 6 6 C 1.5227964 6 6 C 7 7 N 1.4576476 1 7 N 8 42 Mo 1.9709190 (max) 7 7 N 8 42 Mo 1.9578983 8 42 Mo 9 7 N 1.9495706 9 7 N 10 6 C 1.4496232 4 7 N 11 6 C 1.4659359 10 6 C 11 6 C 1.5316942 10 6 C 12 1 H 1.0913558 10 6 C 13 1 H 1.0992034 11 6 C 14 1 H 1.0915901 11 6 C 15 1 H 1.0962288 6 6 C 16 1 H 1.0914535 6 6 C 17 1 H 1.1008696 5 6 C 18 1 H 1.0927845 5 6 C 19 1 H 1.0974814 2 6 C 20 1 H 1.0928346 2 6 C 21 1 H 1.1008723 3 6 C 22 1 H 1.0936647 3 6 C 23 1 H 1.0989996 1 7 N 25 6 C 1.4732277 25 6 C 26 6 C 1.5338726 27 6 C 28 6 C 1.5292942 28 6 C 29 6 C 1.5347961 29 6 C 30 6 C 1.5282905 30 6 C 31 6 C 1.5344426 31 6 C 32 6 C 1.5340358 32 6 C 33 6 C 1.5248114 29 6 C 34 6 C 1.5375616 33 6 C 34 6 C 1.5350376 7 7 N 36 6 C 1.4673748 35 6 C 36 6 C 1.5308291 38 6 C 39 6 C 1.5271467 39 6 C 40 6 C 1.5370493 40 6 C 41 6 C 1.5293326 41 6 C 42 6 C 1.5340402 42 6 C 43 6 C 1.5351671 43 6 C 44 6 C 1.5249196 40 6 C 45 6 C 1.5379880 44 6 C 45 6 C 1.5333202 9 7 N 47 6 C 1.4665845 46 6 C 47 6 C 1.5328039 49 6 C 50 6 C 1.5276964 50 6 C 51 6 C 1.5348045 51 6 C 52 6 C 1.5306217 52 6 C 53 6 C 1.5272741 53 6 C 54 6 C 1.5252702 54 6 C 55 6 C 1.5252065 51 6 C 56 6 C 1.5318905 55 6 C 56 6 C 1.5256732 24 6 C 57 1 H 1.0867874 24 6 C 58 1 H 1.0853087 24 6 C 59 1 H 1.0867295 26 6 C 60 1 H 1.0877495 26 6 C 61 1 H 1.0853406 26 6 C 62 1 H 1.0891347 27 6 C 63 1 H 1.0903885 27 6 C 64 1 H 1.0906025 28 6 C 65 1 H 1.1067350 28 6 C 66 1 H 1.0926229 29 6 C 67 1 H 1.0947797 30 6 C 68 1 H 1.0904524 30 6 C 69 1 H 1.0926481 31 6 C 70 1 H 1.0919936 31 6 C 71 1 H 1.0918554 32 6 C 72 1 H 1.0918729 32 6 C 73 1 H 1.0915430 33 6 C 74 1 H 1.0918969 33 6 C 75 1 H 1.0913612 34 6 C 76 1 H 1.0927410 34 6 C 77 1 H 1.0919251 35 6 C 78 1 H 1.0882484 35 6 C 79 1 H 1.0884239 35 6 C 80 1 H 1.0872050 37 6 C 81 1 H 1.0867672 37 6 C 82 1 H 1.0869931 37 6 C 83 1 H 1.0862581 38 6 C 84 1 H 1.0902060 38 6 C 85 1 H 1.0900123 39 6 C 86 1 H 1.0913668 39 6 C 87 1 H 1.0955944 40 6 C 88 1 H 1.0962175 41 6 C 89 1 H 1.0915550 41 6 C 90 1 H 1.0903713 42 6 C 91 1 H 1.0922014 42 6 C 92 1 H 1.0921429 43 6 C 93 1 H 1.0916410 43 6 C 94 1 H 1.0922696 44 6 C 95 1 H 1.0917269 44 6 C 96 1 H 1.0921449 45 6 C 97 1 H 1.0927291 45 6 C 98 1 H 1.0908063 46 6 C 99 1 H 1.0878078 46 6 C 100 1 H 1.0854664 46 6 C 101 1 H 1.0889236 48 6 C 102 1 H 1.0860750 48 6 C 103 1 H 1.0871788 48 6 C 104 1 H 1.0876711 49 6 C 105 1 H 1.0897564 49 6 C 106 1 H 1.0918063 50 6 C 107 1 H 1.0915952 50 6 C 108 1 H 1.0964231 51 6 C 109 1 H 1.0962546 52 6 C 110 1 H 1.0928354 52 6 C 111 1 H 1.0907916 53 6 C 112 1 H 1.0925456 53 6 C 113 1 H 1.0931293 54 6 C 114 1 H 1.0924693 54 6 C 115 1 H 1.0929974 55 6 C 116 1 H 1.0925576 55 6 C 117 1 H 1.0926908 56 6 C 118 1 H 1.0915464 56 6 C 119 1 H 1.0932471 8 42 Mo 120 7 N 1.9041643 120 7 N 121 1 H 1.0225675 120 7 N 122 1 H 1.0168266 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0917394 1.1067350 1.0853087 6 C 6 C 30 1.5305708 1.5379880 1.5194562 1 H 7 N 2 1.0196971 1.0225675 1.0168266 6 C 7 N 9 1.4622562 1.4732277 1.4496232 7 N 42 Mo 4 1.9456381 1.9709190 1.9041643 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 11.32 16.51 19.65 21.89 29.67 35.74 eigval : 36.43 41.26 47.77 51.71 59.26 69.24 eigval : 71.21 75.52 85.79 98.88 106.19 111.48 eigval : 120.49 133.25 142.87 150.42 157.50 158.30 eigval : 164.39 169.22 174.58 181.39 185.66 191.35 eigval : 198.71 207.99 210.19 214.88 227.28 228.30 eigval : 231.12 232.28 235.75 235.91 242.99 257.53 eigval : 260.69 264.26 268.73 277.79 284.28 302.51 eigval : 308.51 311.76 316.20 322.35 326.58 332.89 eigval : 340.11 346.41 362.83 371.82 373.23 380.85 eigval : 388.43 398.36 402.16 411.93 418.72 420.48 eigval : 422.44 427.71 435.37 440.31 444.65 457.51 eigval : 460.09 467.90 472.91 481.73 489.55 505.12 eigval : 514.36 523.35 535.67 538.56 543.38 552.35 eigval : 559.78 571.43 581.14 588.15 599.23 599.65 eigval : 603.27 617.40 698.11 776.14 787.70 793.56 eigval : 796.78 798.92 802.35 803.48 806.39 820.98 eigval : 821.81 826.32 831.89 842.07 870.63 875.72 eigval : 897.01 902.31 907.77 911.10 919.08 919.26 eigval : 921.37 933.07 933.68 934.66 936.34 942.92 eigval : 945.11 945.34 947.67 951.53 956.45 959.83 eigval : 966.58 967.54 970.37 974.28 978.01 979.36 eigval : 982.71 984.69 986.49 993.60 995.40 999.96 eigval : 1014.98 1020.27 1023.59 1036.72 1042.40 1047.74 eigval : 1054.62 1063.27 1070.50 1072.88 1075.87 1087.54 eigval : 1088.71 1090.41 1094.15 1096.84 1102.89 1104.33 eigval : 1105.90 1111.69 1112.90 1113.97 1116.83 1123.85 eigval : 1127.99 1129.15 1137.98 1139.42 1143.64 1145.32 eigval : 1146.88 1153.69 1156.94 1158.21 1158.61 1163.46 eigval : 1167.70 1173.35 1180.29 1186.90 1190.67 1195.09 eigval : 1196.82 1199.88 1204.44 1206.75 1214.99 1217.27 eigval : 1221.38 1226.11 1226.86 1231.30 1232.20 1235.49 eigval : 1242.03 1246.94 1249.56 1251.21 1251.80 1252.26 eigval : 1255.39 1260.34 1264.61 1267.24 1273.85 1277.65 eigval : 1281.13 1290.57 1295.07 1297.13 1302.46 1304.16 eigval : 1312.72 1313.93 1314.75 1320.75 1320.89 1324.65 eigval : 1332.53 1337.15 1338.16 1338.75 1340.75 1342.17 eigval : 1345.15 1345.72 1350.06 1351.84 1352.62 1353.59 eigval : 1356.07 1357.56 1358.50 1359.26 1360.70 1361.98 eigval : 1363.46 1367.76 1368.75 1384.80 1391.38 1394.61 eigval : 1409.19 1415.46 1418.52 1450.37 1455.89 1458.40 eigval : 1461.28 1463.69 1466.10 1467.97 1470.69 1472.50 eigval : 1477.01 1478.67 1478.80 1482.44 1484.45 1484.67 eigval : 1486.73 1487.37 1488.33 1488.97 1489.45 1489.79 eigval : 1490.63 1491.91 1493.01 1494.12 1494.25 1496.40 eigval : 1497.29 1498.07 1500.04 1502.32 1503.04 1503.41 eigval : 1505.46 1507.17 1511.26 1513.75 1514.44 1521.60 eigval : 1543.22 2781.46 2846.68 2848.91 2865.38 2890.80 eigval : 2907.17 2911.67 2914.14 2917.63 2919.28 2934.82 eigval : 2938.72 2951.64 2952.46 2953.70 2953.88 2954.04 eigval : 2954.40 2955.15 2958.88 2959.41 2962.12 2962.36 eigval : 2964.66 2965.47 2966.58 2967.23 2968.27 2968.78 eigval : 2970.07 2972.65 2973.10 2973.44 2973.93 2974.37 eigval : 2975.43 2977.08 2977.13 2978.29 2978.39 2979.13 eigval : 2979.91 2980.36 2983.08 2983.83 2986.25 2986.74 eigval : 2988.37 2988.53 2988.59 2988.87 2989.36 2993.02 eigval : 2994.96 3000.09 3001.57 3002.26 3002.81 3013.57 eigval : 3015.22 3017.63 3024.57 3025.55 3026.18 3034.11 eigval : 3035.58 3038.52 3038.77 3040.39 3046.83 3049.48 eigval : 3050.50 3051.67 3053.09 3057.73 3275.27 3354.84 reduced masses (amu) 1: 14.51 2: 11.59 3: 20.48 4: 18.62 5: 18.83 6: 14.72 7: 10.33 8: 15.22 9: 15.53 10: 9.82 11: 10.28 12: 9.10 13: 9.69 14: 9.66 15: 10.31 16: 11.13 17: 19.43 18: 10.79 19: 9.00 20: 13.73 21: 11.63 22: 10.00 23: 12.65 24: 15.65 25: 11.52 26: 11.24 27: 13.91 28: 19.21 29: 14.77 30: 9.53 31: 14.03 32: 8.90 33: 8.72 34: 14.82 35: 13.96 36: 17.24 37: 9.04 38: 8.61 39: 12.37 40: 8.43 41: 9.55 42: 6.31 43: 11.62 44: 12.26 45: 13.06 46: 12.48 47: 27.51 48: 9.00 49: 11.01 50: 7.62 51: 6.49 52: 5.66 53: 17.03 54: 7.78 55: 12.59 56: 8.55 57: 9.05 58: 7.57 59: 12.61 60: 8.32 61: 11.30 62: 7.89 63: 10.21 64: 10.84 65: 10.74 66: 9.18 67: 8.92 68: 4.99 69: 9.68 70: 8.50 71: 8.43 72: 8.60 73: 8.15 74: 9.19 75: 8.82 76: 9.35 77: 8.89 78: 9.34 79: 9.60 80: 8.74 81: 8.84 82: 8.93 83: 9.05 84: 9.49 85: 9.07 86: 9.35 87: 8.77 88: 9.91 89: 10.22 90: 11.96 91: 17.11 92: 8.92 93: 7.78 94: 9.40 95: 9.86 96: 8.79 97: 11.31 98: 8.54 99: 3.66 100: 7.04 101: 3.84 102: 3.53 103: 4.09 104: 4.88 105: 7.47 106: 4.32 107: 8.38 108: 4.58 109: 6.22 110: 8.42 111: 6.25 112: 7.45 113: 6.58 114: 6.44 115: 6.13 116: 7.69 117: 7.84 118: 7.85 119: 6.50 120: 7.33 121: 6.51 122: 4.36 123: 6.45 124: 5.72 125: 6.35 126: 5.24 127: 5.80 128: 6.14 129: 5.85 130: 6.17 131: 7.90 132: 6.62 133: 7.28 134: 7.42 135: 7.16 136: 7.07 137: 6.49 138: 6.80 139: 7.38 140: 5.58 141: 6.94 142: 5.00 143: 5.69 144: 6.58 145: 4.47 146: 5.50 147: 5.43 148: 7.71 149: 7.16 150: 7.47 151: 7.70 152: 8.31 153: 8.93 154: 1.88 155: 9.23 156: 5.40 157: 5.31 158: 8.58 159: 7.35 160: 9.41 161: 7.01 162: 6.55 163: 7.09 164: 3.69 165: 6.39 166: 8.16 167: 2.11 168: 7.56 169: 6.41 170: 7.42 171: 7.69 172: 7.55 173: 7.34 174: 7.75 175: 8.08 176: 8.84 177: 6.68 178: 4.24 179: 8.79 180: 8.29 181: 8.19 182: 6.86 183: 7.43 184: 5.05 185: 7.03 186: 5.40 187: 5.99 188: 4.59 189: 5.50 190: 5.82 191: 6.28 192: 5.60 193: 4.85 194: 4.03 195: 4.11 196: 6.76 197: 5.20 198: 4.59 199: 3.20 200: 4.54 201: 5.93 202: 3.04 203: 3.62 204: 4.72 205: 3.24 206: 4.50 207: 4.21 208: 3.48 209: 3.24 210: 4.57 211: 3.98 212: 3.72 213: 3.76 214: 3.21 215: 3.80 216: 3.33 217: 3.76 218: 3.75 219: 3.70 220: 3.14 221: 3.43 222: 3.87 223: 4.11 224: 3.99 225: 4.13 226: 4.28 227: 4.29 228: 4.45 229: 4.40 230: 4.03 231: 4.82 232: 4.25 233: 4.16 234: 4.92 235: 4.89 236: 4.80 237: 4.65 238: 5.39 239: 4.89 240: 5.33 241: 4.72 242: 5.39 243: 4.70 244: 3.31 245: 3.22 246: 3.22 247: 2.91 248: 2.89 249: 2.81 250: 1.92 251: 1.91 252: 1.84 253: 1.69 254: 1.59 255: 1.83 256: 1.81 257: 1.81 258: 1.79 259: 1.65 260: 1.84 261: 1.77 262: 1.76 263: 1.92 264: 1.71 265: 1.85 266: 1.86 267: 1.94 268: 1.80 269: 1.88 270: 1.69 271: 1.88 272: 1.72 273: 1.85 274: 1.83 275: 1.75 276: 1.67 277: 1.88 278: 1.89 279: 1.83 280: 1.93 281: 1.93 282: 1.85 283: 2.03 284: 1.59 285: 1.67 286: 1.93 287: 1.96 288: 1.63 289: 2.03 290: 1.72 291: 1.76 292: 1.74 293: 1.76 294: 1.74 295: 1.74 296: 1.75 297: 1.75 298: 1.75 299: 1.74 300: 1.75 301: 1.77 302: 1.88 303: 1.87 304: 1.89 305: 1.93 306: 1.91 307: 1.87 308: 1.66 309: 1.93 310: 1.73 311: 1.93 312: 1.93 313: 1.73 314: 1.95 315: 1.80 316: 1.88 317: 1.91 318: 1.76 319: 1.70 320: 1.53 321: 1.68 322: 1.71 323: 1.79 324: 1.72 325: 1.69 326: 1.67 327: 1.62 328: 1.62 329: 1.62 330: 1.70 331: 1.64 332: 1.77 333: 1.89 334: 1.59 335: 1.67 336: 1.57 337: 1.69 338: 1.75 339: 1.68 340: 1.58 341: 1.61 342: 1.54 343: 1.57 344: 1.50 345: 1.72 346: 1.62 347: 1.51 348: 1.72 349: 1.65 350: 1.91 351: 1.79 352: 1.83 353: 1.77 354: 1.69 355: 1.83 356: 1.90 357: 1.88 358: 1.86 359: 1.80 360: 1.48 361: 1.61 362: 1.37 363: 1.62 364: 1.42 365: 1.77 366: 1.81 IR intensities (km·mol⁻¹) 1: 0.58 2: 0.10 3: 1.22 4: 1.20 5: 1.02 6: 0.44 7: 0.13 8: 0.57 9: 0.83 10: 0.02 11: 0.07 12: 0.03 13: 0.14 14: 0.11 15: 0.01 16: 0.11 17: 0.82 18: 0.07 19: 0.23 20: 1.37 21: 0.81 22: 0.60 23: 0.09 24: 3.46 25: 0.65 26: 0.05 27: 1.65 28: 1.82 29: 1.44 30: 0.49 31: 1.46 32: 1.25 33: 0.05 34: 0.77 35: 1.65 36: 4.91 37: 1.14 38: 0.85 39: 1.29 40: 1.42 41: 1.35 42: 0.51 43: 1.19 44: 7.41 45: 5.40 46: 1.07 47: 4.27 48: 2.27 49: 3.05 50: 0.91 51: 0.63 52: 0.94 53: 11.11 54: 4.45 55: 12.93 56: 4.67 57: 5.63 58: 6.66 59: 16.64 60: 4.75 61: 17.88 62: 10.80 63: 10.45 64: 15.74 65: 4.83 66: 7.80 67: 4.10 68: 1.25 69: 4.38 70: 9.38 71: 0.53 72: 3.41 73: 1.43 74: 3.39 75: 0.98 76: 5.79 77: 0.67 78: 1.36 79: 1.04 80: 3.72 81: 0.46 82: 4.44 83: 2.91 84: 0.83 85: 5.06 86: 3.23 87: 5.36 88: 11.01 89: 11.98 90: 39.76 91: 78.35 92: 2.50 93: 4.94 94: 9.96 95: 13.35 96: 14.13 97: 97.15 98: 4.88 99:177.67 100: 8.60 101: 6.84 102: 6.32 103: 2.15 104: 7.42 105: 33.76 106: 23.99 107: 27.92 108: 0.00 109: 5.10 110: 7.19 111: 3.93 112: 5.82 113: 9.86 114: 3.85 115: 3.10 116: 0.79 117: 1.58 118: 4.65 119: 4.70 120: 1.37 121: 4.24 122: 9.66 123: 1.18 124: 0.50 125: 0.51 126: 9.19 127: 5.95 128: 0.92 129: 8.12 130: 2.19 131: 1.60 132: 12.07 133: 5.34 134: 2.49 135: 5.98 136: 5.66 137: 4.64 138: 8.83 139: 10.85 140: 13.54 141: 8.65 142: 3.09 143: 7.30 144: 21.34 145: 3.75 146: 5.09 147: 10.22 148: 4.48 149: 3.62 150: 1.87 151: 10.33 152: 5.29 153: 2.10 154: 0.24 155: 10.81 156: 2.57 157: 11.13 158: 2.93 159: 7.31 160: 29.30 161: 10.85 162: 7.74 163: 1.48 164: 1.15 165: 10.58 166: 15.45 167: 2.36 168: 11.17 169: 11.05 170: 10.59 171: 13.50 172: 2.64 173: 10.28 174: 0.47 175: 1.92 176: 5.82 177: 34.18 178: 10.42 179: 6.77 180: 33.48 181: 27.99 182: 9.20 183: 16.47 184: 18.22 185: 49.84 186: 24.11 187: 44.80 188: 20.66 189: 10.01 190: 1.04 191: 44.74 192: 40.77 193: 9.26 194: 3.46 195: 7.31 196: 11.11 197: 0.73 198: 32.02 199: 1.03 200: 31.13 201: 13.43 202: 9.43 203: 0.37 204: 12.52 205: 3.54 206: 11.33 207: 12.99 208: 0.75 209: 1.11 210: 9.48 211: 21.98 212: 6.38 213: 15.91 214: 9.09 215: 1.93 216: 1.73 217: 8.15 218: 5.49 219: 1.36 220: 1.79 221: 1.53 222: 1.37 223: 7.44 224: 2.52 225: 14.62 226: 9.66 227: 9.12 228: 5.78 229: 6.90 230: 1.84 231: 0.89 232: 4.64 233: 11.40 234: 0.92 235: 3.28 236: 1.66 237: 3.85 238: 0.29 239: 2.09 240: 0.96 241: 1.49 242: 1.79 243: 3.00 244: 1.93 245: 5.12 246: 4.03 247: 6.14 248: 2.81 249: 2.79 250: 3.70 251: 0.70 252: 3.51 253: 0.37 254: 1.80 255: 3.42 256: 3.92 257: 1.57 258: 3.02 259: 3.54 260: 0.15 261: 1.33 262: 2.59 263: 1.65 264: 2.17 265: 0.23 266: 0.78 267: 2.69 268: 0.77 269: 1.30 270: 2.07 271: 5.29 272: 1.87 273: 1.67 274: 0.93 275: 1.03 276: 1.71 277: 3.13 278: 0.54 279: 3.25 280: 0.13 281: 0.64 282: 0.05 283: 0.18 284: 3.70 285: 2.69 286: 0.81 287: 0.18 288: 2.59 289: 53.62 290:223.64 291: 33.43 292: 32.86 293: 17.45 294: 58.67 295: 55.50 296: 77.93 297: 51.81 298: 70.52 299: 52.11 300: 23.48 301: 38.73 302: 8.93 303: 41.69 304: 25.66 305: 1.54 306: 53.96 307: 12.65 308: 24.97 309: 17.18 310: 25.84 311: 30.76 312: 20.61 313: 17.92 314: 23.52 315: 56.22 316: 24.47 317:101.30 318: 2.74 319: 14.15 320: 43.65 321: 18.15 322: 18.33 323: 37.14 324: 25.30 325:194.59 326: 31.48 327: 43.46 328: 54.41 329:101.38 330:269.11 331:114.62 332:261.60 333: 18.66 334: 68.56 335: 58.50 336:173.82 337: 61.86 338: 86.56 339:112.36 340:136.26 341:173.78 342: 87.68 343: 80.16 344: 78.02 345: 80.08 346: 57.35 347:115.07 348: 48.37 349: 1.25 350: 3.09 351: 52.87 352: 25.04 353: 20.89 354: 7.29 355: 82.60 356: 56.78 357: 63.83 358: 61.06 359: 32.84 360: 52.44 361: 26.04 362: 53.10 363: 25.44 364: 59.22 365: 5.83 366: 31.35 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 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 360 : : # 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 11.32 -2.31507 ( 0.26%) -1.49657 ( 99.74%) -1.49872 2 16.51 -2.09139 ( 1.18%) -1.38471 ( 98.82%) -1.39302 3 19.65 -1.98842 ( 2.33%) -1.33319 ( 97.67%) -1.34846 4 21.89 -1.92448 ( 3.54%) -1.30120 ( 96.46%) -1.32329 5 29.67 -1.74454 ( 11.03%) -1.21112 ( 88.97%) -1.26998 6 35.74 -1.63449 ( 20.71%) -1.15598 ( 79.29%) -1.25506 7 36.43 -1.62316 ( 21.99%) -1.15030 ( 78.01%) -1.25430 8 41.26 -1.54967 ( 31.68%) -1.11345 ( 68.32%) -1.25165 9 47.77 -1.46326 ( 45.44%) -1.07008 ( 54.56%) -1.24875 10 51.71 -1.41647 ( 53.36%) -1.04658 ( 46.64%) -1.24395 11 59.26 -1.33624 ( 66.36%) -1.00622 ( 33.64%) -1.22523 12 69.24 -1.24470 ( 78.62%) -0.96009 ( 21.38%) -1.18386 13 71.21 -1.22824 ( 80.45%) -0.95177 ( 19.55%) -1.17419 14 75.52 -1.19381 ( 83.88%) -0.93438 ( 16.12%) -1.15199 15 85.79 -1.11919 ( 89.66%) -0.89660 ( 10.34%) -1.09616 16 98.88 -1.03644 ( 93.86%) -0.85454 ( 6.14%) -1.02527 17 106.19 -0.99506 ( 95.31%) -0.83342 ( 4.69%) -0.98748 18 111.48 -0.96690 ( 96.11%) -0.81901 ( 3.89%) -0.96114 19 120.49 -0.92201 ( 97.12%) -0.79598 ( 2.88%) -0.91838 20 133.25 -0.86420 ( 98.06%) -0.76616 ( 1.94%) -0.86229 21 142.87 -0.82440 ( 98.52%) -0.74552 ( 1.48%) -0.82323 22 150.42 -0.79514 ( 98.79%) -0.73027 ( 1.21%) -0.79436 23 157.50 -0.76911 ( 98.99%) -0.71664 ( 1.01%) -0.76859 24 158.30 -0.76625 ( 99.01%) -0.71514 ( 0.99%) -0.76575 25 164.39 -0.74499 ( 99.15%) -0.70396 ( 0.85%) -0.74464 26 169.22 -0.72872 ( 99.24%) -0.69538 ( 0.76%) -0.72847 27 174.58 -0.71126 ( 99.33%) -0.68614 ( 0.67%) -0.71110 28 181.39 -0.68992 ( 99.43%) -0.67480 ( 0.57%) -0.68984 29 185.66 -0.67702 ( 99.48%) -0.66791 ( 0.52%) -0.67698 30 191.35 -0.66033 ( 99.54%) -0.65897 ( 0.46%) -0.66032 31 198.71 -0.63953 ( 99.60%) -0.64778 ( 0.40%) -0.63956 32 207.99 -0.61457 ( 99.67%) -0.63427 ( 0.33%) -0.61464 33 210.19 -0.60884 ( 99.68%) -0.63115 ( 0.32%) -0.60891 34 214.88 -0.59684 ( 99.71%) -0.62461 ( 0.29%) -0.59692 35 227.28 -0.56658 ( 99.77%) -0.60799 ( 0.23%) -0.56667 36 228.30 -0.56419 ( 99.77%) -0.60667 ( 0.23%) -0.56429 37 231.12 -0.55761 ( 99.78%) -0.60303 ( 0.22%) -0.55771 38 232.28 -0.55493 ( 99.79%) -0.60154 ( 0.21%) -0.55503 39 235.75 -0.54703 ( 99.80%) -0.59716 ( 0.20%) -0.54713 40 235.91 -0.54667 ( 99.80%) -0.59696 ( 0.20%) -0.54677 41 242.99 -0.53097 ( 99.82%) -0.58819 ( 0.18%) -0.53107 42 257.53 -0.50044 ( 99.86%) -0.57098 ( 0.14%) -0.50054 43 260.69 -0.49409 ( 99.86%) -0.56737 ( 0.14%) -0.49418 44 264.26 -0.48701 ( 99.87%) -0.56333 ( 0.13%) -0.48711 45 268.73 -0.47835 ( 99.88%) -0.55837 ( 0.12%) -0.47844 46 277.79 -0.46131 ( 99.90%) -0.54854 ( 0.10%) -0.46141 47 284.28 -0.44954 ( 99.90%) -0.54170 ( 0.10%) -0.44963 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.106E+23 29943.352 187.338 184.485 ROT 0.682E+08 888.752 2.981 38.826 INT 0.719E+30 30832.104 190.319 223.311 TR 0.184E+29 1481.254 4.968 45.548 TOT 32313.3582 195.2872 268.8592 1124.9070 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.514946E-01 0.116102E+01 0.127744E+00 0.103327E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.395845161693 Eh :: ::.................................................:: :: total energy -139.429118664213 Eh :: :: zero point energy 1.109522578862 Eh :: :: G(RRHO) w/o ZPVE -0.076249076342 Eh :: :: G(RRHO) contrib. 1.033273502520 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -139.429118664213 Eh | | TOTAL ENTHALPY -138.268101471218 Eh | | TOTAL FREE ENERGY -138.395845161693 Eh | | GRADIENT NORM 0.000325462201 Eh/α | | HOMO-LUMO GAP 1.235799649484 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:40.110 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 0.249 sec * cpu-time: 0 d, 0 h, 6 min, 13.017 sec * ratio c/w: 6.191 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.157 sec * cpu-time: 0 d, 0 h, 0 min, 1.097 sec * ratio c/w: 6.991 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.320 sec * cpu-time: 0 d, 0 h, 1 min, 25.901 sec * ratio c/w: 6.972 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 47.099 sec * cpu-time: 0 d, 0 h, 4 min, 44.282 sec * ratio c/w: 6.036 speedup