----------------------------------------------------------- | ===================== | | 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 09:44:13.054 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 127 1 fragment masses (1/2) : 846.01 1.01 CMA distance (Bohr) : 8.767 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 296 : : # atomic orbitals 295 : : # shells 183 : : # electrons 312 : : 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 -173.3243761 -0.173324E+03 0.414E-05 1.32 0.0 T 2 -173.3243761 0.177351E-10 0.588E-05 1.32 150.4 T 3 -173.3243761 -0.605382E-10 0.194E-05 1.32 454.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7560114 -20.5721 ... ... ... ... 151 2.0000 -0.4058464 -11.0436 152 2.0000 -0.3777415 -10.2789 153 2.0000 -0.3700275 -10.0690 154 2.0000 -0.3593795 -9.7792 155 2.0000 -0.3489235 -9.4947 156 1.0000 -0.2940309 -8.0010 157 1.0000 -0.2778184 -7.5598 (HOMO) 158 -0.2292150 -6.2373 (LUMO) 159 -0.2234013 -6.0791 160 -0.2179867 -5.9317 161 -0.2067295 -5.6254 162 -0.1985817 -5.4037 ... ... ... 295 2.2281612 60.6314 ------------------------------------------------------------- HL-Gap 0.0486034 Eh 1.3226 eV Fermi-level -0.2874978 Eh -7.8232 eV transition dipole moment (au) for excitation: 156 157 X Y Z 0.0232 0.0489 0.1763 total (au/Debye): 0.184 0.469 dE (eV) : 0.441 oscillator strength : 0.51997E-03 SCC (total) 0 d, 0 h, 0 min, 0.271 sec SCC setup ... 0 min, 0.005 sec ( 1.758%) Dispersion ... 0 min, 0.005 sec ( 1.775%) classical contributions ... 0 min, 0.001 sec ( 0.205%) integral evaluation ... 0 min, 0.022 sec ( 7.966%) iterations ... 0 min, 0.057 sec ( 21.059%) molecular gradient ... 0 min, 0.115 sec ( 42.533%) printout ... 0 min, 0.067 sec ( 24.688%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.442678184757 Eh :: :: total w/o Gsasa/hb -171.397369750727 Eh :: :: gradient norm 0.094308149897 Eh/a0 :: :: HOMO-LUMO gap 1.322565520169 eV :: ::.................................................:: :: SCC energy -173.324376142479 Eh :: :: -> isotropic ES 0.324277437784 Eh :: :: -> anisotropic ES 0.014113105329 Eh :: :: -> anisotropic XC 0.068606688509 Eh :: :: -> dispersion -0.162900078334 Eh :: :: -> Gsolv -0.107126537675 Eh :: :: -> Gelec -0.061818103645 Eh :: :: -> Gsasa -0.049832313902 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.872752577331 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 384 : : ANC micro-cycles 20 : : degrees of freedom 378 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0693193223924615E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010709 0.010725 0.010756 0.010773 0.010887 0.010928 0.010941 0.011048 0.011090 0.011128 0.011202 Highest eigenvalues 2.033294 2.051584 2.055501 2.409522 2.416382 2.421130 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -173.3243761 -0.173324E+03 0.166E-05 1.32 0.0 T 2 -173.3243761 0.852651E-12 0.200E-05 1.32 442.4 T 3 -173.3243761 -0.918021E-11 0.796E-06 1.32 1110.0 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.115 sec * total energy : -171.4426782 Eh change -0.3723244E-11 Eh gradient norm : 0.0943082 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4244246 α lambda -0.2064956E-01 maximum displ.: 0.1064494 α in ANC's #67, #40, #43, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -173.4201163 -0.173420E+03 0.137E-01 1.57 0.0 T 2 -173.4202637 -0.147356E-03 0.157E-01 1.57 1.0 T 3 -173.4203915 -0.127876E-03 0.785E-02 1.56 1.0 T 4 -173.4203952 -0.368522E-05 0.287E-02 1.56 1.0 T 5 -173.4204110 -0.157925E-04 0.219E-02 1.57 1.0 T 6 -173.4204192 -0.813739E-05 0.622E-03 1.56 1.4 T 7 -173.4204191 0.324962E-07 0.410E-03 1.56 2.2 T 8 -173.4204196 -0.458807E-06 0.256E-03 1.56 3.4 T 9 -173.4204196 -0.208510E-07 0.144E-03 1.56 6.1 T 10 -173.4204196 -0.268758E-07 0.473E-04 1.56 18.7 T 11 -173.4204196 -0.241388E-08 0.392E-04 1.56 22.5 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.115 sec * total energy : -171.4573688 Eh change -0.1469063E-01 Eh gradient norm : 0.0391750 Eh/α predicted -0.1218721E-01 ( -17.04%) displ. norm : 0.5045696 α lambda -0.9011802E-02 maximum displ.: 0.1364349 α in ANC's #40, #67, #43, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -173.4724300 -0.173472E+03 0.105E-01 1.68 0.0 T 2 -173.4725301 -0.100094E-03 0.127E-01 1.72 1.0 T 3 -173.4726484 -0.118301E-03 0.563E-02 1.71 1.0 T 4 -173.4726383 0.100647E-04 0.253E-02 1.70 1.0 T 5 -173.4726547 -0.164204E-04 0.158E-02 1.72 1.0 T 6 -173.4726658 -0.110203E-04 0.103E-02 1.71 1.0 T 7 -173.4726657 0.688779E-07 0.473E-03 1.71 1.9 T 8 -173.4726663 -0.646025E-06 0.263E-03 1.71 3.4 T 9 -173.4726664 -0.319715E-07 0.210E-03 1.71 4.2 T 10 -173.4726664 -0.340513E-07 0.639E-04 1.71 13.8 T 11 -173.4726664 -0.293699E-08 0.568E-04 1.71 15.6 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.115 sec * total energy : -171.4635881 Eh change -0.6219323E-02 Eh gradient norm : 0.0203672 Eh/α predicted -0.5653060E-02 ( -9.10%) displ. norm : 0.4980064 α lambda -0.3989778E-02 maximum displ.: 0.1573937 α in ANC's #14, #28, #40, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -173.4800346 -0.173480E+03 0.816E-02 1.71 0.0 T 2 -173.4800754 -0.407923E-04 0.964E-02 1.76 1.0 T 3 -173.4801757 -0.100336E-03 0.454E-02 1.74 1.0 T 4 -173.4801548 0.209357E-04 0.226E-02 1.73 1.0 T 5 -173.4801832 -0.283938E-04 0.127E-02 1.75 1.0 T 6 -173.4801881 -0.492080E-05 0.110E-02 1.75 1.0 T 7 -173.4801883 -0.208141E-06 0.330E-03 1.75 2.7 T 8 -173.4801886 -0.322859E-06 0.208E-03 1.75 4.3 T 9 -173.4801887 -0.299624E-07 0.197E-03 1.75 4.5 T 10 -173.4801887 -0.291545E-07 0.494E-04 1.75 17.9 T 11 -173.4801887 -0.374664E-08 0.238E-04 1.75 37.2 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.115 sec * total energy : -171.4665429 Eh change -0.2954790E-02 Eh gradient norm : 0.0199358 Eh/α predicted -0.2489661E-02 ( -15.74%) displ. norm : 0.5094930 α lambda -0.2716418E-02 maximum displ.: 0.1931835 α in ANC's #14, #28, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -173.4745675 -0.173475E+03 0.701E-02 1.71 0.0 T 2 -173.4745870 -0.194874E-04 0.855E-02 1.76 1.0 T 3 -173.4746694 -0.823307E-04 0.375E-02 1.75 1.0 T 4 -173.4746499 0.194793E-04 0.232E-02 1.74 1.0 T 5 -173.4746761 -0.261999E-04 0.101E-02 1.75 1.0 T 6 -173.4746768 -0.720429E-06 0.848E-03 1.75 1.0 T 7 -173.4746773 -0.472803E-06 0.299E-03 1.75 3.0 T 8 -173.4746773 -0.651118E-07 0.264E-03 1.75 3.3 T 9 -173.4746774 -0.215387E-07 0.142E-03 1.75 6.2 T 10 -173.4746774 -0.555908E-07 0.478E-04 1.75 18.5 T 11 -173.4746774 -0.823121E-09 0.491E-04 1.75 18.0 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.115 sec * total energy : -171.4686142 Eh change -0.2071266E-02 Eh gradient norm : 0.0177066 Eh/α predicted -0.1710788E-02 ( -17.40%) displ. norm : 0.5375550 α lambda -0.2144634E-02 maximum displ.: 0.2286509 α in ANC's #14, #19, #28, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -173.4670665 -0.173467E+03 0.730E-02 1.70 0.0 T 2 -173.4670696 -0.303532E-05 0.920E-02 1.74 1.0 T 3 -173.4671342 -0.646243E-04 0.352E-02 1.73 1.0 T 4 -173.4671185 0.156736E-04 0.257E-02 1.72 1.0 T 5 -173.4671394 -0.209406E-04 0.901E-03 1.73 1.0 T 6 -173.4671396 -0.134902E-06 0.656E-03 1.73 1.3 T 7 -173.4671402 -0.572979E-06 0.263E-03 1.73 3.4 T 8 -173.4671401 0.581129E-07 0.299E-03 1.73 3.0 T 9 -173.4671402 -0.116693E-06 0.129E-03 1.73 6.8 T 10 -173.4671402 -0.334644E-07 0.429E-04 1.73 20.6 T 11 -173.4671402 -0.993253E-09 0.501E-04 1.73 17.7 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.115 sec * total energy : -171.4702735 Eh change -0.1659273E-02 Eh gradient norm : 0.0128708 Eh/α predicted -0.1382186E-02 ( -16.70%) displ. norm : 0.5787289 α lambda -0.1770335E-02 maximum displ.: 0.2438968 α in ANC's #14, #24, #19, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -173.4625545 -0.173463E+03 0.785E-02 1.70 0.0 T 2 -173.4625342 0.202466E-04 0.121E-01 1.74 1.0 T 3 -173.4626436 -0.109383E-03 0.324E-02 1.73 1.0 T 4 -173.4626318 0.118247E-04 0.250E-02 1.72 1.0 T 5 -173.4626496 -0.178366E-04 0.109E-02 1.73 1.0 T 6 -173.4626493 0.325396E-06 0.801E-03 1.73 1.1 T 7 -173.4626505 -0.115161E-05 0.297E-03 1.73 3.0 T 8 -173.4626504 0.204170E-07 0.354E-03 1.73 2.5 T 9 -173.4626505 -0.989787E-07 0.155E-03 1.73 5.7 T 10 -173.4626506 -0.555144E-07 0.432E-04 1.73 20.4 T 11 -173.4626506 -0.122355E-09 0.515E-04 1.73 17.2 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.115 sec * total energy : -171.4716649 Eh change -0.1391474E-02 Eh gradient norm : 0.0131210 Eh/α predicted -0.1181649E-02 ( -15.08%) displ. norm : 0.6270326 α lambda -0.1712808E-02 maximum displ.: 0.2675644 α in ANC's #14, #24, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -173.4633817 -0.173463E+03 0.945E-02 1.70 0.0 T 2 -173.4633589 0.227915E-04 0.145E-01 1.73 1.0 T 3 -173.4634847 -0.125767E-03 0.390E-02 1.72 1.0 T 4 -173.4634683 0.164103E-04 0.314E-02 1.71 1.0 T 5 -173.4634921 -0.238098E-04 0.131E-02 1.72 1.0 T 6 -173.4634925 -0.379236E-06 0.814E-03 1.72 1.1 T 7 -173.4634935 -0.104911E-05 0.331E-03 1.72 2.7 T 8 -173.4634935 0.485308E-07 0.328E-03 1.72 2.7 T 9 -173.4634936 -0.129908E-06 0.176E-03 1.72 5.0 T 10 -173.4634937 -0.668878E-07 0.662E-04 1.72 13.4 T 11 -173.4634937 0.281830E-09 0.654E-04 1.72 13.5 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.115 sec * total energy : -171.4729784 Eh change -0.1313493E-02 Eh gradient norm : 0.0157447 Eh/α predicted -0.1193119E-02 ( -9.16%) displ. norm : 0.7098973 α lambda -0.1778324E-02 maximum displ.: 0.2778046 α in ANC's #14, #24, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -173.4626171 -0.173463E+03 0.112E-01 1.70 0.0 T 2 -173.4625834 0.337244E-04 0.186E-01 1.74 1.0 T 3 -173.4628062 -0.222811E-03 0.440E-02 1.73 1.0 T 4 -173.4627890 0.171813E-04 0.315E-02 1.71 1.0 T 5 -173.4628168 -0.278456E-04 0.170E-02 1.73 1.0 T 6 -173.4628169 -0.714585E-07 0.108E-02 1.73 1.0 T 7 -173.4628190 -0.210247E-05 0.424E-03 1.72 2.1 T 8 -173.4628191 -0.100633E-06 0.441E-03 1.72 2.0 T 9 -173.4628192 -0.104467E-06 0.215E-03 1.73 4.1 T 10 -173.4628193 -0.113045E-06 0.617E-04 1.73 14.3 T 11 -173.4628193 -0.172869E-08 0.683E-04 1.73 12.9 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.115 sec * total energy : -171.4742515 Eh change -0.1273108E-02 Eh gradient norm : 0.0217907 Eh/α predicted -0.1337260E-02 ( 5.04%) displ. norm : 0.6242249 α lambda -0.2183166E-02 maximum displ.: 0.2624471 α in ANC's #24, #14, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -173.4729213 -0.173473E+03 0.114E-01 1.73 0.0 T 2 -173.4728982 0.230795E-04 0.203E-01 1.77 1.0 T 3 -173.4731672 -0.268998E-03 0.442E-02 1.76 1.0 T 4 -173.4731602 0.701567E-05 0.304E-02 1.75 1.0 T 5 -173.4731784 -0.182155E-04 0.214E-02 1.76 1.0 T 6 -173.4731796 -0.114351E-05 0.116E-02 1.76 1.0 T 7 -173.4731822 -0.264831E-05 0.444E-03 1.76 2.0 T 8 -173.4731825 -0.283208E-06 0.372E-03 1.76 2.4 T 9 -173.4731825 -0.212654E-07 0.191E-03 1.76 4.6 T 10 -173.4731826 -0.104159E-06 0.629E-04 1.76 14.1 T 11 -173.4731826 -0.585885E-08 0.691E-04 1.76 12.8 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.115 sec * total energy : -171.4760033 Eh change -0.1751726E-02 Eh gradient norm : 0.0220320 Eh/α predicted -0.1516929E-02 ( -13.40%) displ. norm : 0.7005162 α lambda -0.2713949E-02 maximum displ.: 0.2857286 α in ANC's #24, #14, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -173.4855103 -0.173486E+03 0.128E-01 1.76 0.0 T 2 -173.4855227 -0.124499E-04 0.212E-01 1.79 1.0 T 3 -173.4858197 -0.297016E-03 0.572E-02 1.79 1.0 T 4 -173.4857938 0.259700E-04 0.365E-02 1.77 1.0 T 5 -173.4858357 -0.419702E-04 0.253E-02 1.79 1.0 T 6 -173.4858389 -0.313672E-05 0.151E-02 1.79 1.0 T 7 -173.4858426 -0.371510E-05 0.544E-03 1.78 1.6 T 8 -173.4858428 -0.181594E-06 0.453E-03 1.78 1.9 T 9 -173.4858429 -0.903281E-07 0.252E-03 1.79 3.5 T 10 -173.4858430 -0.165440E-06 0.106E-03 1.78 8.4 T 11 -173.4858430 -0.306440E-08 0.107E-03 1.78 8.3 T 12 -173.4858430 -0.943464E-08 0.269E-04 1.78 32.9 T 13 -173.4858430 -0.127238E-08 0.130E-04 1.78 68.1 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.115 sec * total energy : -171.4782201 Eh change -0.2216817E-02 Eh gradient norm : 0.0292548 Eh/α predicted -0.2022876E-02 ( -8.75%) displ. norm : 0.5472342 α lambda -0.3115928E-02 maximum displ.: 0.1953099 α in ANC's #4, #24, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -173.4963181 -0.173496E+03 0.112E-01 1.79 0.0 T 2 -173.4962828 0.352272E-04 0.187E-01 1.79 1.0 T 3 -173.4964673 -0.184435E-03 0.465E-02 1.79 1.0 T 4 -173.4964696 -0.236752E-05 0.398E-02 1.79 1.0 T 5 -173.4964753 -0.562585E-05 0.211E-02 1.79 1.0 T 6 -173.4964786 -0.333697E-05 0.566E-03 1.79 1.6 T 7 -173.4964788 -0.169661E-06 0.556E-03 1.79 1.6 T 8 -173.4964789 -0.136301E-06 0.303E-03 1.79 2.9 T 9 -173.4964790 -0.984030E-07 0.130E-03 1.79 6.8 T 10 -173.4964790 -0.145966E-07 0.109E-03 1.79 8.1 T 11 -173.4964790 -0.813444E-08 0.411E-04 1.79 21.5 T 12 -173.4964790 -0.410296E-09 0.247E-04 1.79 35.8 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.115 sec * total energy : -171.4800341 Eh change -0.1814016E-02 Eh gradient norm : 0.0332467 Eh/α predicted -0.2024523E-02 ( 11.60%) displ. norm : 0.4543845 α lambda -0.2513884E-02 maximum displ.: 0.1600261 α in ANC's #1, #14, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -173.4822561 -0.173482E+03 0.755E-02 1.77 0.0 T 2 -173.4822340 0.220823E-04 0.117E-01 1.79 1.0 T 3 -173.4823520 -0.117963E-03 0.340E-02 1.78 1.0 T 4 -173.4823407 0.112834E-04 0.263E-02 1.77 1.0 T 5 -173.4823588 -0.180955E-04 0.130E-02 1.78 1.0 T 6 -173.4823583 0.499607E-06 0.780E-03 1.78 1.1 T 7 -173.4823601 -0.182017E-05 0.324E-03 1.78 2.7 T 8 -173.4823602 -0.111395E-06 0.249E-03 1.78 3.5 T 9 -173.4823602 -0.210999E-07 0.143E-03 1.78 6.2 T 10 -173.4823603 -0.508811E-07 0.519E-04 1.78 17.0 T 11 -173.4823603 -0.942549E-09 0.512E-04 1.78 17.3 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.115 sec * total energy : -171.4809428 Eh change -0.9087198E-03 Eh gradient norm : 0.0267508 Eh/α predicted -0.1516459E-02 ( 66.88%) displ. norm : 0.4941959 α lambda -0.3846829E-02 maximum displ.: 0.1965932 α in ANC's #19, #24, #38, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -173.4607196 -0.173461E+03 0.140E-01 1.82 0.0 T 2 -173.4604953 0.224281E-03 0.241E-01 1.77 1.0 T 3 -173.4609139 -0.418622E-03 0.514E-02 1.79 1.0 T 4 -173.4609036 0.102887E-04 0.400E-02 1.80 1.0 T 5 -173.4609229 -0.193064E-04 0.207E-02 1.79 1.0 T 6 -173.4609257 -0.271621E-05 0.680E-03 1.79 1.3 T 7 -173.4609266 -0.924794E-06 0.394E-03 1.79 2.2 T 8 -173.4609267 -0.878460E-07 0.234E-03 1.79 3.8 T 9 -173.4609267 -0.458340E-07 0.126E-03 1.79 7.0 T 10 -173.4609268 -0.658750E-07 0.735E-04 1.79 12.0 T 11 -173.4609268 -0.374257E-08 0.583E-04 1.79 15.2 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.115 sec * total energy : -171.4803894 Eh change 0.5533963E-03 Eh gradient norm : 0.0463015 Eh/α predicted -0.2393173E-02 (-532.45%) displ. norm : 0.1378243 α lambda -0.3714971E-02 maximum displ.: 0.0634515 α in ANC's #1, #4, #166, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -173.4803453 -0.173480E+03 0.708E-02 1.78 0.0 T 2 -173.4802777 0.675275E-04 0.131E-01 1.80 1.0 T 3 -173.4803913 -0.113582E-03 0.255E-02 1.80 1.0 T 4 -173.4803908 0.485957E-06 0.217E-02 1.79 1.0 T 5 -173.4803929 -0.206623E-05 0.999E-03 1.80 1.0 T 6 -173.4803941 -0.124105E-05 0.287E-03 1.80 3.1 T 7 -173.4803942 -0.619609E-07 0.203E-03 1.80 4.4 T 8 -173.4803942 -0.381791E-07 0.942E-04 1.80 9.4 T 9 -173.4803942 0.470183E-08 0.587E-04 1.80 15.0 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4824238 Eh change -0.2034381E-02 Eh gradient norm : 0.0136102 Eh/α predicted -0.1892769E-02 ( -6.96%) displ. norm : 0.1893029 α lambda -0.7581722E-03 maximum displ.: 0.0714304 α in ANC's #19, #1, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -173.4825379 -0.173483E+03 0.354E-02 1.78 0.0 T 2 -173.4825337 0.420365E-05 0.461E-02 1.77 1.0 T 3 -173.4825471 -0.133201E-04 0.181E-02 1.77 1.0 T 4 -173.4825453 0.171035E-05 0.866E-03 1.77 1.0 T 5 -173.4825483 -0.291931E-05 0.535E-03 1.77 1.7 T 6 -173.4825486 -0.362220E-06 0.195E-03 1.77 4.5 T 7 -173.4825486 0.522633E-08 0.105E-03 1.77 8.4 T 8 -173.4825487 -0.519094E-07 0.586E-04 1.77 15.1 T 9 -173.4825487 -0.261926E-08 0.388E-04 1.77 22.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4826084 Eh change -0.1846366E-03 Eh gradient norm : 0.0125118 Eh/α predicted -0.3926741E-03 ( 112.67%) displ. norm : 0.1950072 α lambda -0.6362933E-03 maximum displ.: 0.0826370 α in ANC's #19, #4, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -173.4836388 -0.173484E+03 0.286E-02 1.77 0.0 T 2 -173.4836394 -0.580453E-06 0.338E-02 1.78 1.0 T 3 -173.4836463 -0.693157E-05 0.146E-02 1.78 1.0 T 4 -173.4836450 0.133049E-05 0.908E-03 1.78 1.0 T 5 -173.4836472 -0.216380E-05 0.434E-03 1.78 2.0 T 6 -173.4836472 -0.971065E-08 0.256E-03 1.78 3.5 T 7 -173.4836473 -0.155656E-06 0.928E-04 1.78 9.5 T 8 -173.4836473 -0.198817E-07 0.787E-04 1.78 11.2 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.115 sec * total energy : -171.4830198 Eh change -0.4113504E-03 Eh gradient norm : 0.0074608 Eh/α predicted -0.3302521E-03 ( -19.72%) displ. norm : 0.3108432 α lambda -0.4920761E-03 maximum displ.: 0.1392566 α in ANC's #19, #11, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -173.4815730 -0.173482E+03 0.381E-02 1.79 0.0 T 2 -173.4815731 -0.916947E-07 0.480E-02 1.79 1.0 T 3 -173.4815858 -0.127318E-04 0.191E-02 1.79 1.0 T 4 -173.4815865 -0.661660E-06 0.112E-02 1.79 1.0 T 5 -173.4815876 -0.111895E-05 0.701E-03 1.79 1.3 T 6 -173.4815878 -0.199756E-06 0.176E-03 1.79 5.0 T 7 -173.4815878 -0.220803E-07 0.107E-03 1.79 8.3 T 8 -173.4815878 -0.143470E-07 0.715E-04 1.79 12.4 T 9 -173.4815878 -0.148245E-08 0.291E-04 1.79 30.4 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4833661 Eh change -0.3463432E-03 Eh gradient norm : 0.0055836 Eh/α predicted -0.2698116E-03 ( -22.10%) displ. norm : 0.4249465 α lambda -0.4520560E-03 maximum displ.: 0.1846161 α in ANC's #4, #11, #19, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -173.4795790 -0.173480E+03 0.397E-02 1.79 0.0 T 2 -173.4795740 0.498874E-05 0.492E-02 1.78 1.0 T 3 -173.4795865 -0.125089E-04 0.210E-02 1.78 1.0 T 4 -173.4795877 -0.119390E-05 0.999E-03 1.78 1.0 T 5 -173.4795884 -0.650618E-06 0.515E-03 1.78 1.7 T 6 -173.4795885 -0.120834E-06 0.162E-03 1.78 5.5 T 7 -173.4795885 -0.144925E-07 0.762E-04 1.78 11.6 T 8 -173.4795885 -0.132191E-07 0.626E-04 1.78 14.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.115 sec * total energy : -171.4837180 Eh change -0.3518151E-03 Eh gradient norm : 0.0064265 Eh/α predicted -0.2668450E-03 ( -24.15%) displ. norm : 0.4990951 α lambda -0.4854555E-03 maximum displ.: 0.2359515 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -173.4793235 -0.173479E+03 0.372E-02 1.78 0.0 T 2 -173.4793244 -0.924056E-06 0.330E-02 1.77 1.0 T 3 -173.4793256 -0.117291E-05 0.286E-02 1.77 1.0 T 4 -173.4793295 -0.396742E-05 0.679E-03 1.77 1.3 T 5 -173.4793300 -0.458488E-06 0.473E-03 1.77 1.9 T 6 -173.4793301 -0.787447E-07 0.159E-03 1.77 5.6 T 7 -173.4793301 -0.179600E-07 0.119E-03 1.77 7.4 T 8 -173.4793301 -0.810158E-08 0.477E-04 1.77 18.5 T 9 -173.4793301 -0.185995E-08 0.211E-04 1.77 41.8 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.115 sec * total energy : -171.4841157 Eh change -0.3977120E-03 Eh gradient norm : 0.0067038 Eh/α predicted -0.3031959E-03 ( -23.76%) displ. norm : 0.5526836 α lambda -0.5602277E-03 maximum displ.: 0.2907769 α in ANC's #4, #11, #5, ... * RMSD in coord.: 0.5387533 α energy gain -0.4143748E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0824897666126307E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010853 0.010885 0.010919 0.011014 0.011047 0.011108 0.011198 0.011211 0.011339 0.011402 0.011561 Highest eigenvalues 1.963635 2.155524 2.192846 2.417564 2.487600 2.524389 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -173.4790686 -0.173479E+03 0.432E-02 1.76 0.0 T 2 -173.4790737 -0.508900E-05 0.379E-02 1.76 1.0 T 3 -173.4790760 -0.227764E-05 0.297E-02 1.76 1.0 T 4 -173.4790775 -0.153160E-05 0.118E-02 1.76 1.0 T 5 -173.4790785 -0.951248E-06 0.528E-03 1.76 1.7 T 6 -173.4790786 -0.922044E-07 0.195E-03 1.76 4.5 T 7 -173.4790786 -0.283891E-07 0.159E-03 1.76 5.6 T 8 -173.4790786 -0.351867E-07 0.668E-04 1.76 13.2 T 9 -173.4790786 -0.366848E-08 0.345E-04 1.76 25.6 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.115 sec * total energy : -171.4845857 Eh change -0.4700405E-03 Eh gradient norm : 0.0076905 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1163165 α lambda -0.3478876E-03 maximum displ.: 0.0456524 α in ANC's #55, #5, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -173.4826367 -0.173483E+03 0.270E-02 1.74 0.0 T 2 -173.4826235 0.131977E-04 0.540E-02 1.75 1.0 T 3 -173.4826444 -0.209133E-04 0.743E-03 1.75 1.2 T 4 -173.4826436 0.743271E-06 0.626E-03 1.75 1.4 T 5 -173.4826446 -0.100967E-05 0.365E-03 1.75 2.4 T 6 -173.4826446 0.248986E-08 0.125E-03 1.75 7.1 T 7 -173.4826447 -0.847816E-07 0.572E-04 1.75 15.5 T 8 -173.4826447 0.645883E-09 0.363E-04 1.75 24.4 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.115 sec * total energy : -171.4848463 Eh change -0.2605863E-03 Eh gradient norm : 0.0043913 Eh/α predicted -0.1763062E-03 ( -32.34%) displ. norm : 0.2381612 α lambda -0.3892651E-03 maximum displ.: 0.0751177 α in ANC's #5, #55, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -173.4858073 -0.173486E+03 0.376E-02 1.73 0.0 T 2 -173.4858012 0.610423E-05 0.588E-02 1.74 1.0 T 3 -173.4858228 -0.216646E-04 0.145E-02 1.74 1.0 T 4 -173.4858224 0.445281E-06 0.901E-03 1.73 1.0 T 5 -173.4858239 -0.148477E-05 0.585E-03 1.74 1.5 T 6 -173.4858238 0.213794E-07 0.263E-03 1.74 3.4 T 7 -173.4858241 -0.215790E-06 0.113E-03 1.74 7.8 T 8 -173.4858241 -0.129263E-07 0.604E-04 1.74 14.6 T 9 -173.4858241 -0.392390E-08 0.340E-04 1.74 26.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.115 sec * total energy : -171.4851177 Eh change -0.2713794E-03 Eh gradient norm : 0.0044502 Eh/α predicted -0.2056918E-03 ( -24.21%) displ. norm : 0.2961543 α lambda -0.3014836E-03 maximum displ.: 0.1025495 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -173.4863511 -0.173486E+03 0.394E-02 1.73 0.0 T 2 -173.4863498 0.137242E-05 0.524E-02 1.73 1.0 T 3 -173.4863623 -0.124911E-04 0.176E-02 1.73 1.0 T 4 -173.4863616 0.608295E-06 0.124E-02 1.73 1.0 T 5 -173.4863635 -0.186261E-05 0.486E-03 1.73 1.8 T 6 -173.4863635 0.751513E-08 0.271E-03 1.73 3.3 T 7 -173.4863636 -0.130469E-06 0.121E-03 1.73 7.3 T 8 -173.4863636 -0.116842E-07 0.526E-04 1.73 16.8 T 9 -173.4863636 -0.638039E-09 0.328E-04 1.73 26.9 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4853580 Eh change -0.2402919E-03 Eh gradient norm : 0.0057073 Eh/α predicted -0.1639646E-03 ( -31.76%) displ. norm : 0.4913354 α lambda -0.4440483E-03 maximum displ.: 0.1759612 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -173.4843947 -0.173484E+03 0.607E-02 1.72 0.0 T 2 -173.4843931 0.160084E-05 0.777E-02 1.72 1.0 T 3 -173.4844214 -0.282954E-04 0.298E-02 1.72 1.0 T 4 -173.4844218 -0.409356E-06 0.179E-02 1.72 1.0 T 5 -173.4844252 -0.332986E-05 0.753E-03 1.72 1.2 T 6 -173.4844252 -0.421466E-09 0.443E-03 1.72 2.0 T 7 -173.4844255 -0.315974E-06 0.194E-03 1.72 4.6 T 8 -173.4844255 -0.546000E-07 0.866E-04 1.72 10.2 T 9 -173.4844255 -0.321290E-08 0.643E-04 1.72 13.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.115 sec * total energy : -171.4857079 Eh change -0.3498894E-03 Eh gradient norm : 0.0079862 Eh/α predicted -0.2756264E-03 ( -21.22%) displ. norm : 0.5238533 α lambda -0.4764734E-03 maximum displ.: 0.1965265 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -173.4817750 -0.173482E+03 0.592E-02 1.72 0.0 T 2 -173.4817687 0.627833E-05 0.777E-02 1.72 1.0 T 3 -173.4817986 -0.298450E-04 0.304E-02 1.72 1.0 T 4 -173.4817988 -0.228136E-06 0.172E-02 1.71 1.0 T 5 -173.4818020 -0.313818E-05 0.750E-03 1.72 1.2 T 6 -173.4818020 -0.763322E-07 0.441E-03 1.72 2.0 T 7 -173.4818023 -0.310279E-06 0.179E-03 1.72 4.9 T 8 -173.4818024 -0.413188E-07 0.111E-03 1.72 7.9 T 9 -173.4818024 -0.935455E-08 0.714E-04 1.72 12.4 T 10 -173.4818024 -0.123254E-07 0.237E-04 1.72 37.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.115 sec * total energy : -171.4860940 Eh change -0.3861078E-03 Eh gradient norm : 0.0091884 Eh/α predicted -0.3036305E-03 ( -21.36%) displ. norm : 0.5312881 α lambda -0.5495782E-03 maximum displ.: 0.2035709 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -173.4808418 -0.173481E+03 0.515E-02 1.72 0.0 T 2 -173.4808358 0.604847E-05 0.649E-02 1.72 1.0 T 3 -173.4808594 -0.236262E-04 0.290E-02 1.71 1.0 T 4 -173.4808594 -0.164220E-07 0.127E-02 1.71 1.0 T 5 -173.4808625 -0.307244E-05 0.617E-03 1.71 1.4 T 6 -173.4808626 -0.137660E-06 0.390E-03 1.71 2.3 T 7 -173.4808628 -0.184338E-06 0.151E-03 1.71 5.9 T 8 -173.4808629 -0.509856E-07 0.120E-03 1.71 7.4 T 9 -173.4808629 -0.761716E-08 0.699E-04 1.71 12.6 T 10 -173.4808629 -0.107207E-07 0.185E-04 1.71 47.9 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.115 sec * total energy : -171.4865350 Eh change -0.4410661E-03 Eh gradient norm : 0.0085136 Eh/α predicted -0.3523539E-03 ( -20.11%) displ. norm : 0.5959330 α lambda -0.5436285E-03 maximum displ.: 0.2313663 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -173.4806055 -0.173481E+03 0.525E-02 1.71 0.0 T 2 -173.4805997 0.580879E-05 0.627E-02 1.71 1.0 T 3 -173.4806233 -0.236010E-04 0.316E-02 1.71 1.0 T 4 -173.4806229 0.445711E-06 0.120E-02 1.70 1.0 T 5 -173.4806270 -0.413516E-05 0.613E-03 1.71 1.4 T 6 -173.4806272 -0.236685E-06 0.420E-03 1.71 2.1 T 7 -173.4806275 -0.236961E-06 0.146E-03 1.71 6.0 T 8 -173.4806275 -0.457715E-07 0.117E-03 1.71 7.5 T 9 -173.4806275 -0.124249E-07 0.601E-04 1.71 14.7 T 10 -173.4806275 -0.661237E-08 0.223E-04 1.71 39.7 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.115 sec * total energy : -171.4869878 Eh change -0.4528179E-03 Eh gradient norm : 0.0077826 Eh/α predicted -0.3683476E-03 ( -18.65%) displ. norm : 0.5820606 α lambda -0.5951298E-03 maximum displ.: 0.2282203 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -173.4850120 -0.173485E+03 0.430E-02 1.70 0.0 T 2 -173.4850143 -0.233031E-05 0.434E-02 1.70 1.0 T 3 -173.4850228 -0.847173E-05 0.309E-02 1.70 1.0 T 4 -173.4850223 0.490183E-06 0.887E-03 1.69 1.0 T 5 -173.4850256 -0.324840E-05 0.571E-03 1.70 1.5 T 6 -173.4850264 -0.818560E-06 0.284E-03 1.70 3.1 T 7 -173.4850265 -0.807658E-07 0.130E-03 1.69 6.8 T 8 -173.4850265 -0.606112E-07 0.674E-04 1.70 13.1 T 9 -173.4850265 -0.328680E-08 0.526E-04 1.70 16.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.115 sec * total energy : -171.4874235 Eh change -0.4356642E-03 Eh gradient norm : 0.0089527 Eh/α predicted -0.3983934E-03 ( -8.55%) displ. norm : 0.6946957 α lambda -0.5526849E-03 maximum displ.: 0.2696806 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -173.4819065 -0.173482E+03 0.573E-02 1.68 0.0 T 2 -173.4819014 0.513429E-05 0.674E-02 1.68 1.0 T 3 -173.4819298 -0.283476E-04 0.350E-02 1.68 1.0 T 4 -173.4819282 0.156415E-05 0.123E-02 1.67 1.0 T 5 -173.4819341 -0.592412E-05 0.682E-03 1.68 1.3 T 6 -173.4819345 -0.423911E-06 0.417E-03 1.68 2.1 T 7 -173.4819348 -0.266124E-06 0.178E-03 1.68 5.0 T 8 -173.4819349 -0.695648E-07 0.107E-03 1.68 8.3 T 9 -173.4819349 -0.157049E-07 0.547E-04 1.68 16.1 T 10 -173.4819349 -0.266422E-08 0.260E-04 1.68 34.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.116 sec * total energy : -171.4878217 Eh change -0.3981444E-03 Eh gradient norm : 0.0064354 Eh/α predicted -0.4097062E-03 ( 2.90%) displ. norm : 0.5396237 α lambda -0.4290765E-03 maximum displ.: 0.2159847 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -173.4850170 -0.173485E+03 0.352E-02 1.67 0.0 T 2 -173.4850212 -0.421790E-05 0.301E-02 1.67 1.0 T 3 -173.4850237 -0.242538E-05 0.288E-02 1.67 1.0 T 4 -173.4850242 -0.508295E-06 0.650E-03 1.66 1.4 T 5 -173.4850264 -0.219245E-05 0.415E-03 1.67 2.1 T 6 -173.4850268 -0.459051E-06 0.203E-03 1.67 4.4 T 7 -173.4850269 -0.234645E-07 0.109E-03 1.67 8.1 T 8 -173.4850269 -0.380645E-07 0.557E-04 1.67 15.9 T 9 -173.4850269 -0.240451E-08 0.270E-04 1.67 32.7 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.115 sec * total energy : -171.4881623 Eh change -0.3406385E-03 Eh gradient norm : 0.0052397 Eh/α predicted -0.2770276E-03 ( -18.67%) displ. norm : 0.5873524 α lambda -0.3625385E-03 maximum displ.: 0.2412676 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -173.4856280 -0.173486E+03 0.405E-02 1.65 0.0 T 2 -173.4856289 -0.887161E-06 0.411E-02 1.66 1.0 T 3 -173.4856346 -0.569232E-05 0.272E-02 1.65 1.0 T 4 -173.4856354 -0.805905E-06 0.680E-03 1.65 1.3 T 5 -173.4856369 -0.147947E-05 0.549E-03 1.65 1.6 T 6 -173.4856370 -0.135721E-06 0.199E-03 1.66 4.4 T 7 -173.4856372 -0.171655E-06 0.978E-04 1.65 9.0 T 8 -173.4856372 -0.239118E-07 0.520E-04 1.65 17.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.115 sec * total energy : -171.4884615 Eh change -0.2991778E-03 Eh gradient norm : 0.0052649 Eh/α predicted -0.2438045E-03 ( -18.51%) displ. norm : 0.5833775 α lambda -0.3307479E-03 maximum displ.: 0.2524354 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -173.4878252 -0.173488E+03 0.399E-02 1.64 0.0 T 2 -173.4878267 -0.148059E-05 0.404E-02 1.65 1.0 T 3 -173.4878313 -0.465111E-05 0.260E-02 1.65 1.0 T 4 -173.4878334 -0.202882E-05 0.829E-03 1.64 1.1 T 5 -173.4878339 -0.507649E-06 0.558E-03 1.65 1.6 T 6 -173.4878340 -0.128225E-06 0.168E-03 1.65 5.3 T 7 -173.4878340 -0.334048E-07 0.109E-03 1.64 8.1 T 8 -173.4878341 -0.361181E-07 0.472E-04 1.65 18.7 T 9 -173.4878341 -0.128978E-08 0.278E-04 1.65 31.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.115 sec * total energy : -171.4887318 Eh change -0.2703194E-03 Eh gradient norm : 0.0053868 Eh/α predicted -0.2216564E-03 ( -18.00%) displ. norm : 0.6635426 α lambda -0.3138854E-03 maximum displ.: 0.2870149 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -173.4850832 -0.173485E+03 0.499E-02 1.64 0.0 T 2 -173.4850860 -0.279036E-05 0.545E-02 1.64 1.0 T 3 -173.4850964 -0.104639E-04 0.302E-02 1.64 1.0 T 4 -173.4850988 -0.235614E-05 0.114E-02 1.63 1.0 T 5 -173.4850998 -0.998735E-06 0.717E-03 1.64 1.2 T 6 -173.4851000 -0.192603E-06 0.294E-03 1.64 3.0 T 7 -173.4851001 -0.101573E-06 0.140E-03 1.63 6.3 T 8 -173.4851001 -0.518527E-07 0.732E-04 1.64 12.1 T 9 -173.4851001 -0.239612E-08 0.415E-04 1.64 21.3 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4889967 Eh change -0.2648878E-03 Eh gradient norm : 0.0052884 Eh/α predicted -0.2260434E-03 ( -14.66%) displ. norm : 0.6196858 α lambda -0.3791104E-03 maximum displ.: 0.2979140 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -173.4894860 -0.173489E+03 0.492E-02 1.63 0.0 T 2 -173.4894964 -0.104785E-04 0.487E-02 1.63 1.0 T 3 -173.4895049 -0.842394E-05 0.297E-02 1.63 1.0 T 4 -173.4895074 -0.250061E-05 0.138E-02 1.63 1.0 T 5 -173.4895092 -0.187594E-05 0.783E-03 1.63 1.1 T 6 -173.4895095 -0.281917E-06 0.329E-03 1.63 2.7 T 7 -173.4895096 -0.897929E-07 0.121E-03 1.63 7.3 T 8 -173.4895097 -0.452482E-07 0.868E-04 1.63 10.2 T 9 -173.4895097 -0.419470E-08 0.469E-04 1.63 18.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.116 sec * total energy : -171.4892886 Eh change -0.2918783E-03 Eh gradient norm : 0.0052789 Eh/α predicted -0.2623479E-03 ( -10.12%) displ. norm : 0.7042026 α lambda -0.3420586E-03 maximum displ.: 0.3276178 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -173.4852387 -0.173485E+03 0.550E-02 1.63 0.0 T 2 -173.4852560 -0.172794E-04 0.499E-02 1.63 1.0 T 3 -173.4852619 -0.585721E-05 0.366E-02 1.63 1.0 T 4 -173.4852666 -0.472069E-05 0.146E-02 1.63 1.0 T 5 -173.4852686 -0.197270E-05 0.715E-03 1.63 1.2 T 6 -173.4852687 -0.902988E-07 0.422E-03 1.63 2.1 T 7 -173.4852688 -0.186457E-06 0.159E-03 1.63 5.6 T 8 -173.4852689 -0.329897E-07 0.104E-03 1.63 8.5 T 9 -173.4852689 -0.753008E-08 0.479E-04 1.63 18.5 T 10 -173.4852689 0.442498E-09 0.248E-04 1.63 35.6 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.115 sec * total energy : -171.4895710 Eh change -0.2823945E-03 Eh gradient norm : 0.0051256 Eh/α predicted -0.2558506E-03 ( -9.40%) displ. norm : 0.5947811 α lambda -0.2930769E-03 maximum displ.: 0.2988928 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -173.4844149 -0.173484E+03 0.473E-02 1.63 0.0 T 2 -173.4844305 -0.156830E-04 0.405E-02 1.63 1.0 T 3 -173.4844344 -0.388668E-05 0.310E-02 1.63 1.0 T 4 -173.4844370 -0.258784E-05 0.147E-02 1.63 1.0 T 5 -173.4844395 -0.246228E-05 0.500E-03 1.63 1.8 T 6 -173.4844395 -0.529783E-07 0.397E-03 1.63 2.2 T 7 -173.4844397 -0.133871E-06 0.128E-03 1.63 6.9 T 8 -173.4844397 -0.229071E-07 0.849E-04 1.63 10.4 T 9 -173.4844397 -0.951840E-08 0.441E-04 1.63 20.0 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.115 sec * total energy : -171.4898056 Eh change -0.2346622E-03 Eh gradient norm : 0.0055311 Eh/α predicted -0.1983836E-03 ( -15.46%) displ. norm : 0.5493337 α lambda -0.2327945E-03 maximum displ.: 0.2855628 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -173.4840379 -0.173484E+03 0.431E-02 1.62 0.0 T 2 -173.4840485 -0.106031E-04 0.376E-02 1.63 1.0 T 3 -173.4840523 -0.384584E-05 0.289E-02 1.63 1.0 T 4 -173.4840548 -0.243723E-05 0.124E-02 1.63 1.0 T 5 -173.4840569 -0.216279E-05 0.369E-03 1.63 2.4 T 6 -173.4840570 -0.634259E-07 0.353E-03 1.63 2.5 T 7 -173.4840571 -0.766796E-07 0.106E-03 1.63 8.4 T 8 -173.4840571 -0.161842E-07 0.631E-04 1.63 14.0 T 9 -173.4840571 -0.102243E-07 0.449E-04 1.63 19.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4899977 Eh change -0.1920661E-03 Eh gradient norm : 0.0054418 Eh/α predicted -0.1515281E-03 ( -21.11%) displ. norm : 0.5073450 α lambda -0.2269952E-03 maximum displ.: 0.2750460 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -173.4852934 -0.173485E+03 0.413E-02 1.62 0.0 T 2 -173.4852962 -0.280571E-05 0.436E-02 1.62 1.0 T 3 -173.4853037 -0.749588E-05 0.251E-02 1.62 1.0 T 4 -173.4853057 -0.198815E-05 0.947E-03 1.62 1.0 T 5 -173.4853070 -0.129176E-05 0.418E-03 1.62 2.1 T 6 -173.4853070 -0.594408E-07 0.282E-03 1.62 3.1 T 7 -173.4853071 -0.688798E-07 0.895E-04 1.62 9.9 T 8 -173.4853071 -0.815371E-08 0.698E-04 1.62 12.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.116 sec * total energy : -171.4901874 Eh change -0.1897322E-03 Eh gradient norm : 0.0050821 Eh/α predicted -0.1427129E-03 ( -24.78%) displ. norm : 0.5554032 α lambda -0.2473076E-03 maximum displ.: 0.3071617 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -173.4861956 -0.173486E+03 0.457E-02 1.62 0.0 T 2 -173.4861953 0.296554E-06 0.502E-02 1.62 1.0 T 3 -173.4862058 -0.104950E-04 0.276E-02 1.62 1.0 T 4 -173.4862083 -0.250959E-05 0.844E-03 1.62 1.0 T 5 -173.4862094 -0.110189E-05 0.480E-03 1.62 1.8 T 6 -173.4862096 -0.161761E-06 0.280E-03 1.62 3.2 T 7 -173.4862096 -0.496250E-07 0.127E-03 1.62 7.0 T 8 -173.4862096 -0.346631E-07 0.744E-04 1.62 11.9 T 9 -173.4862096 -0.505878E-08 0.424E-04 1.62 20.8 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.116 sec * total energy : -171.4903972 Eh change -0.2097923E-03 Eh gradient norm : 0.0046004 Eh/α predicted -0.1617999E-03 ( -22.88%) displ. norm : 0.5887759 α lambda -0.2775959E-03 maximum displ.: 0.3344273 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -173.4873252 -0.173487E+03 0.500E-02 1.61 0.0 T 2 -173.4873200 0.514688E-05 0.630E-02 1.61 1.0 T 3 -173.4873400 -0.199500E-04 0.266E-02 1.61 1.0 T 4 -173.4873416 -0.161040E-05 0.785E-03 1.61 1.1 T 5 -173.4873426 -0.998491E-06 0.758E-03 1.61 1.2 T 6 -173.4873431 -0.509344E-06 0.228E-03 1.61 3.9 T 7 -173.4873432 -0.111763E-06 0.147E-03 1.61 6.0 T 8 -173.4873433 -0.574783E-07 0.947E-04 1.61 9.3 T 9 -173.4873433 0.196329E-08 0.561E-04 1.61 15.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4906334 Eh change -0.2361928E-03 Eh gradient norm : 0.0067255 Eh/α predicted -0.1869151E-03 ( -20.86%) displ. norm : 0.6474096 α lambda -0.3295459E-03 maximum displ.: 0.3761208 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -173.4874178 -0.173487E+03 0.591E-02 1.60 0.0 T 2 -173.4874110 0.684680E-05 0.739E-02 1.59 1.0 T 3 -173.4874392 -0.282414E-04 0.316E-02 1.60 1.0 T 4 -173.4874401 -0.858638E-06 0.104E-02 1.60 1.0 T 5 -173.4874425 -0.242230E-05 0.102E-02 1.59 1.0 T 6 -173.4874433 -0.784422E-06 0.285E-03 1.59 3.1 T 7 -173.4874435 -0.230828E-06 0.177E-03 1.60 5.0 T 8 -173.4874436 -0.414344E-07 0.129E-03 1.60 6.9 T 9 -173.4874436 0.843698E-09 0.680E-04 1.60 13.0 T 10 -173.4874436 -0.159242E-07 0.317E-04 1.60 27.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.116 sec * total energy : -171.4909195 Eh change -0.2861509E-03 Eh gradient norm : 0.0077331 Eh/α predicted -0.2338423E-03 ( -18.28%) displ. norm : 0.6566828 α lambda -0.3890030E-03 maximum displ.: 0.3882182 α in ANC's #6, #3, #5, ... * RMSD in coord.: 0.9740568 α energy gain -0.6803880E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9480432970338092E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010010 0.010065 0.010097 0.010151 0.010223 0.010305 0.010356 0.010398 0.010576 0.010623 0.010785 Highest eigenvalues 1.932775 2.144518 2.212728 2.389037 2.484988 2.507526 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -173.4874891 -0.173487E+03 0.583E-02 1.59 0.0 T 2 -173.4874902 -0.112836E-05 0.714E-02 1.57 1.0 T 3 -173.4875215 -0.312833E-04 0.316E-02 1.58 1.0 T 4 -173.4875182 0.337165E-05 0.129E-02 1.58 1.0 T 5 -173.4875243 -0.615928E-05 0.117E-02 1.57 1.0 T 6 -173.4875257 -0.134131E-05 0.328E-03 1.57 2.7 T 7 -173.4875259 -0.287061E-06 0.201E-03 1.58 4.4 T 8 -173.4875260 -0.719914E-07 0.138E-03 1.57 6.4 T 9 -173.4875260 0.172582E-08 0.783E-04 1.57 11.3 T 10 -173.4875260 -0.192703E-07 0.308E-04 1.57 28.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.116 sec * total energy : -171.4912332 Eh change -0.3136615E-03 Eh gradient norm : 0.0072847 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0850527 α lambda -0.1937016E-03 maximum displ.: 0.0299899 α in ANC's #5, #31, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -173.4875833 -0.173488E+03 0.174E-02 1.59 0.0 T 2 -173.4875867 -0.340150E-05 0.269E-02 1.58 1.0 T 3 -173.4875923 -0.560353E-05 0.724E-03 1.58 1.2 T 4 -173.4875920 0.286450E-06 0.452E-03 1.59 2.0 T 5 -173.4875925 -0.474023E-06 0.422E-03 1.58 2.1 T 6 -173.4875926 -0.117391E-06 0.141E-03 1.58 6.3 T 7 -173.4875927 -0.900437E-07 0.613E-04 1.58 14.4 T 8 -173.4875927 -0.117904E-07 0.311E-04 1.58 28.4 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.116 sec * total energy : -171.4913741 Eh change -0.1408496E-03 Eh gradient norm : 0.0040168 Eh/α predicted -0.9755160E-04 ( -30.74%) displ. norm : 0.1882115 α lambda -0.2724050E-03 maximum displ.: 0.0835098 α in ANC's #5, #2, #30, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -173.4872413 -0.173487E+03 0.411E-02 1.62 0.0 T 2 -173.4872143 0.270278E-04 0.726E-02 1.59 1.0 T 3 -173.4872747 -0.604358E-04 0.145E-02 1.60 1.0 T 4 -173.4872681 0.664357E-05 0.123E-02 1.61 1.0 T 5 -173.4872770 -0.890740E-05 0.499E-03 1.60 1.8 T 6 -173.4872770 0.656101E-08 0.321E-03 1.60 2.8 T 7 -173.4872772 -0.231530E-06 0.120E-03 1.60 7.3 T 8 -173.4872772 -0.606320E-08 0.772E-04 1.60 11.4 T 9 -173.4872772 -0.426215E-08 0.452E-04 1.60 19.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.116 sec * total energy : -171.4915462 Eh change -0.1721561E-03 Eh gradient norm : 0.0043794 Eh/α predicted -0.1410423E-03 ( -18.07%) displ. norm : 0.1810391 α lambda -0.1510514E-03 maximum displ.: 0.0874183 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -173.4871613 -0.173487E+03 0.305E-02 1.62 0.0 T 2 -173.4871506 0.107418E-04 0.517E-02 1.60 1.0 T 3 -173.4871771 -0.264870E-04 0.113E-02 1.61 1.0 T 4 -173.4871737 0.333142E-05 0.912E-03 1.61 1.0 T 5 -173.4871780 -0.426502E-05 0.434E-03 1.61 2.0 T 6 -173.4871780 0.510556E-07 0.196E-03 1.61 4.5 T 7 -173.4871781 -0.174116E-06 0.907E-04 1.61 9.7 T 8 -173.4871781 -0.894150E-08 0.578E-04 1.61 15.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.116 sec * total energy : -171.4916650 Eh change -0.1187839E-03 Eh gradient norm : 0.0047367 Eh/α predicted -0.7800070E-04 ( -34.33%) displ. norm : 0.3085928 α lambda -0.2177059E-03 maximum displ.: 0.1542057 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -173.4870358 -0.173487E+03 0.522E-02 1.62 0.0 T 2 -173.4869912 0.445794E-04 0.914E-02 1.60 1.0 T 3 -173.4870751 -0.838876E-04 0.179E-02 1.61 1.0 T 4 -173.4870656 0.949395E-05 0.158E-02 1.62 1.0 T 5 -173.4870775 -0.119157E-04 0.598E-03 1.61 1.5 T 6 -173.4870777 -0.167583E-06 0.263E-03 1.61 3.4 T 7 -173.4870780 -0.291589E-06 0.137E-03 1.61 6.5 T 8 -173.4870780 -0.138343E-07 0.795E-04 1.61 11.1 T 9 -173.4870780 -0.196340E-08 0.502E-04 1.61 17.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.116 sec * total energy : -171.4918285 Eh change -0.1634631E-03 Eh gradient norm : 0.0048869 Eh/α predicted -0.1192178E-03 ( -27.07%) displ. norm : 0.3171205 α lambda -0.1867481E-03 maximum displ.: 0.1632020 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -173.4874896 -0.173487E+03 0.473E-02 1.63 0.0 T 2 -173.4874522 0.374184E-04 0.813E-02 1.61 1.0 T 3 -173.4875199 -0.676979E-04 0.168E-02 1.62 1.0 T 4 -173.4875116 0.822325E-05 0.151E-02 1.62 1.0 T 5 -173.4875217 -0.100390E-04 0.526E-03 1.62 1.7 T 6 -173.4875220 -0.296660E-06 0.207E-03 1.62 4.3 T 7 -173.4875222 -0.188205E-06 0.119E-03 1.62 7.4 T 8 -173.4875222 -0.932403E-08 0.645E-04 1.62 13.7 T 9 -173.4875222 -0.228798E-08 0.402E-04 1.62 22.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.115 sec * total energy : -171.4919730 Eh change -0.1445422E-03 Eh gradient norm : 0.0053481 Eh/α predicted -0.1027635E-03 ( -28.90%) displ. norm : 0.3453063 α lambda -0.2022639E-03 maximum displ.: 0.1775254 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -173.4885218 -0.173489E+03 0.415E-02 1.63 0.0 T 2 -173.4884984 0.233551E-04 0.657E-02 1.62 1.0 T 3 -173.4885443 -0.459191E-04 0.169E-02 1.62 1.0 T 4 -173.4885366 0.768561E-05 0.144E-02 1.63 1.0 T 5 -173.4885457 -0.902285E-05 0.502E-03 1.63 1.8 T 6 -173.4885459 -0.213390E-06 0.189E-03 1.62 4.7 T 7 -173.4885460 -0.167306E-06 0.109E-03 1.63 8.1 T 8 -173.4885461 -0.738649E-08 0.599E-04 1.63 14.7 T 9 -173.4885461 -0.351559E-08 0.320E-04 1.63 27.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.116 sec * total energy : -171.4921368 Eh change -0.1637715E-03 Eh gradient norm : 0.0049935 Eh/α predicted -0.1131920E-03 ( -30.88%) displ. norm : 0.4250837 α lambda -0.2475329E-03 maximum displ.: 0.2140883 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -173.4893442 -0.173489E+03 0.410E-02 1.64 0.0 T 2 -173.4893318 0.123957E-04 0.541E-02 1.63 1.0 T 3 -173.4893657 -0.338598E-04 0.210E-02 1.63 1.0 T 4 -173.4893562 0.947354E-05 0.148E-02 1.64 1.0 T 5 -173.4893672 -0.110038E-04 0.593E-03 1.63 1.5 T 6 -173.4893673 -0.102437E-06 0.214E-03 1.63 4.1 T 7 -173.4893675 -0.197110E-06 0.110E-03 1.63 8.1 T 8 -173.4893675 -0.106036E-07 0.674E-04 1.63 13.1 T 9 -173.4893675 -0.368109E-08 0.326E-04 1.63 27.1 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.116 sec * total energy : -171.4923393 Eh change -0.2025109E-03 Eh gradient norm : 0.0047516 Eh/α predicted -0.1461427E-03 ( -27.83%) displ. norm : 0.4992273 α lambda -0.2720636E-03 maximum displ.: 0.2464629 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -173.4892076 -0.173489E+03 0.428E-02 1.65 0.0 T 2 -173.4892019 0.568521E-05 0.458E-02 1.63 1.0 T 3 -173.4892291 -0.271294E-04 0.270E-02 1.64 1.0 T 4 -173.4892176 0.114165E-04 0.147E-02 1.65 1.0 T 5 -173.4892317 -0.140219E-04 0.626E-03 1.64 1.4 T 6 -173.4892318 -0.175820E-06 0.245E-03 1.64 3.6 T 7 -173.4892320 -0.174062E-06 0.112E-03 1.64 7.9 T 8 -173.4892320 -0.172397E-07 0.734E-04 1.64 12.0 T 9 -173.4892320 -0.244600E-08 0.383E-04 1.64 23.1 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.115 sec * total energy : -171.4925632 Eh change -0.2239412E-03 Eh gradient norm : 0.0050285 Eh/α predicted -0.1699329E-03 ( -24.12%) displ. norm : 0.5312851 α lambda -0.2739504E-03 maximum displ.: 0.2579697 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -173.4889537 -0.173489E+03 0.423E-02 1.66 0.0 T 2 -173.4889527 0.972908E-06 0.359E-02 1.64 1.0 T 3 -173.4889652 -0.124212E-04 0.326E-02 1.65 1.0 T 4 -173.4889585 0.669021E-05 0.131E-02 1.65 1.0 T 5 -173.4889714 -0.129010E-04 0.474E-03 1.64 1.9 T 6 -173.4889718 -0.443995E-06 0.245E-03 1.64 3.6 T 7 -173.4889719 -0.865966E-07 0.103E-03 1.65 8.6 T 8 -173.4889719 -0.158398E-07 0.683E-04 1.65 12.9 T 9 -173.4889719 -0.858876E-09 0.452E-04 1.65 19.6 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.116 sec * total energy : -171.4927870 Eh change -0.2237399E-03 Eh gradient norm : 0.0051231 Eh/α predicted -0.1756441E-03 ( -21.50%) displ. norm : 0.5434620 α lambda -0.2480290E-03 maximum displ.: 0.2626503 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -173.4886052 -0.173489E+03 0.420E-02 1.66 0.0 T 2 -173.4886019 0.333049E-05 0.370E-02 1.64 1.0 T 3 -173.4886168 -0.148491E-04 0.318E-02 1.65 1.0 T 4 -173.4886065 0.103040E-04 0.126E-02 1.65 1.0 T 5 -173.4886222 -0.157231E-04 0.334E-03 1.64 2.6 T 6 -173.4886225 -0.294255E-06 0.272E-03 1.65 3.3 T 7 -173.4886225 -0.735214E-07 0.890E-04 1.65 9.9 T 8 -173.4886226 -0.922250E-08 0.685E-04 1.65 12.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.116 sec * total energy : -171.4929867 Eh change -0.1997579E-03 Eh gradient norm : 0.0045581 Eh/α predicted -0.1606440E-03 ( -19.58%) displ. norm : 0.5066963 α lambda -0.2075215E-03 maximum displ.: 0.2416637 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -173.4901390 -0.173490E+03 0.374E-02 1.66 0.0 T 2 -173.4901380 0.971549E-06 0.330E-02 1.64 1.0 T 3 -173.4901446 -0.656086E-05 0.284E-02 1.65 1.0 T 4 -173.4901403 0.426132E-05 0.903E-03 1.65 1.0 T 5 -173.4901480 -0.768608E-05 0.322E-03 1.65 2.7 T 6 -173.4901482 -0.158760E-06 0.244E-03 1.65 3.6 T 7 -173.4901483 -0.107729E-06 0.725E-04 1.65 12.2 T 8 -173.4901483 -0.916467E-08 0.427E-04 1.65 20.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.116 sec * total energy : -171.4931478 Eh change -0.1611080E-03 Eh gradient norm : 0.0046093 Eh/α predicted -0.1304028E-03 ( -19.06%) displ. norm : 0.5570327 α lambda -0.1835834E-03 maximum displ.: 0.2743976 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -173.4878690 -0.173488E+03 0.448E-02 1.66 0.0 T 2 -173.4878532 0.157420E-04 0.523E-02 1.63 1.0 T 3 -173.4878951 -0.419193E-04 0.264E-02 1.64 1.0 T 4 -173.4878739 0.212578E-04 0.157E-02 1.65 1.0 T 5 -173.4878974 -0.235147E-04 0.311E-03 1.64 2.8 T 6 -173.4878974 -0.264976E-08 0.372E-03 1.64 2.4 T 7 -173.4878976 -0.160231E-06 0.714E-04 1.64 12.4 T 8 -173.4878976 -0.376579E-08 0.709E-04 1.64 12.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -171.4932710 Eh change -0.1231611E-03 Eh gradient norm : 0.0043719 Eh/α predicted -0.1202726E-03 ( -2.35%) displ. norm : 0.4279100 α lambda -0.1982684E-03 maximum displ.: 0.1947333 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -173.4925762 -0.173493E+03 0.318E-02 1.66 0.0 T 2 -173.4925778 -0.151195E-05 0.345E-02 1.65 1.0 T 3 -173.4925842 -0.641170E-05 0.191E-02 1.65 1.0 T 4 -173.4925837 0.473289E-06 0.679E-03 1.65 1.3 T 5 -173.4925853 -0.158183E-05 0.618E-03 1.65 1.4 T 6 -173.4925855 -0.208780E-06 0.922E-04 1.65 9.6 T 7 -173.4925855 -0.537995E-08 0.106E-03 1.65 8.3 T 8 -173.4925855 -0.721238E-08 0.372E-04 1.65 23.8 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.116 sec * total energy : -171.4934019 Eh change -0.1308757E-03 Eh gradient norm : 0.0043656 Eh/α predicted -0.1172860E-03 ( -10.38%) displ. norm : 0.4678953 α lambda -0.1425845E-03 maximum displ.: 0.2285737 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -173.4914969 -0.173491E+03 0.328E-02 1.66 0.0 T 2 -173.4914952 0.165009E-05 0.295E-02 1.65 1.0 T 3 -173.4915004 -0.511431E-05 0.252E-02 1.65 1.0 T 4 -173.4914971 0.324753E-05 0.803E-03 1.65 1.1 T 5 -173.4915030 -0.593397E-05 0.237E-03 1.65 3.7 T 6 -173.4915032 -0.154692E-06 0.182E-03 1.65 4.9 T 7 -173.4915032 -0.257942E-07 0.565E-04 1.65 15.7 T 8 -173.4915032 -0.117948E-07 0.303E-04 1.65 29.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.116 sec * total energy : -171.4935208 Eh change -0.1189524E-03 Eh gradient norm : 0.0044328 Eh/α predicted -0.8692216E-04 ( -26.93%) displ. norm : 0.4763714 α lambda -0.2061908E-03 maximum displ.: 0.2214185 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -173.4925974 -0.173493E+03 0.329E-02 1.67 0.0 T 2 -173.4925993 -0.196100E-05 0.230E-02 1.66 1.0 T 3 -173.4925965 0.281553E-05 0.318E-02 1.66 1.0 T 4 -173.4926000 -0.347481E-05 0.493E-03 1.66 1.8 T 5 -173.4926014 -0.137701E-05 0.315E-03 1.66 2.8 T 6 -173.4926015 -0.136352E-06 0.105E-03 1.66 8.4 T 7 -173.4926015 -0.217070E-07 0.727E-04 1.66 12.2 T 8 -173.4926016 -0.173131E-07 0.470E-04 1.66 18.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.116 sec * total energy : -171.4936720 Eh change -0.1511418E-03 Eh gradient norm : 0.0036210 Eh/α predicted -0.1264906E-03 ( -16.31%) displ. norm : 0.5166418 α lambda -0.1552731E-03 maximum displ.: 0.2438078 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -173.4900371 -0.173490E+03 0.360E-02 1.65 0.0 T 2 -173.4900387 -0.157694E-05 0.251E-02 1.65 1.0 T 3 -173.4900341 0.460731E-05 0.341E-02 1.65 1.0 T 4 -173.4900401 -0.602331E-05 0.425E-03 1.65 2.1 T 5 -173.4900403 -0.272495E-06 0.357E-03 1.65 2.5 T 6 -173.4900404 -0.811829E-07 0.879E-04 1.65 10.1 T 7 -173.4900404 -0.413397E-08 0.838E-04 1.65 10.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.116 sec * total energy : -171.4937819 Eh change -0.1099012E-03 Eh gradient norm : 0.0041845 Eh/α predicted -0.9835942E-04 ( -10.50%) displ. norm : 0.3818375 α lambda -0.1183189E-03 maximum displ.: 0.1816196 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -173.4904076 -0.173490E+03 0.278E-02 1.65 0.0 T 2 -173.4904064 0.115177E-05 0.245E-02 1.65 1.0 T 3 -173.4904095 -0.306256E-05 0.195E-02 1.65 1.0 T 4 -173.4904087 0.822389E-06 0.862E-03 1.65 1.0 T 5 -173.4904114 -0.276397E-05 0.195E-03 1.65 4.5 T 6 -173.4904114 0.158948E-07 0.125E-03 1.65 7.0 T 7 -173.4904115 -0.512763E-07 0.565E-04 1.65 15.6 T 8 -173.4904115 -0.669374E-08 0.528E-04 1.65 16.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.116 sec * total energy : -171.4938703 Eh change -0.8847346E-04 Eh gradient norm : 0.0035264 Eh/α predicted -0.6778559E-04 ( -23.38%) displ. norm : 0.3903139 α lambda -0.1076166E-03 maximum displ.: 0.1871625 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -173.4907552 -0.173491E+03 0.288E-02 1.64 0.0 T 2 -173.4907531 0.211168E-05 0.299E-02 1.65 1.0 T 3 -173.4907587 -0.569154E-05 0.181E-02 1.64 1.0 T 4 -173.4907567 0.205868E-05 0.933E-03 1.64 1.0 T 5 -173.4907598 -0.311466E-05 0.263E-03 1.64 3.4 T 6 -173.4907598 0.412768E-09 0.141E-03 1.64 6.3 T 7 -173.4907599 -0.618838E-07 0.582E-04 1.64 15.2 T 8 -173.4907599 -0.272385E-08 0.571E-04 1.64 15.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.116 sec * total energy : -171.4939519 Eh change -0.8159417E-04 Eh gradient norm : 0.0026138 Eh/α predicted -0.6200709E-04 ( -24.01%) displ. norm : 0.3345384 α lambda -0.8425568E-04 maximum displ.: 0.1608355 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -173.4913959 -0.173491E+03 0.259E-02 1.63 0.0 T 2 -173.4913942 0.169703E-05 0.295E-02 1.63 1.0 T 3 -173.4914008 -0.657483E-05 0.154E-02 1.63 1.0 T 4 -173.4913979 0.291099E-05 0.798E-03 1.63 1.1 T 5 -173.4914014 -0.349613E-05 0.298E-03 1.63 3.0 T 6 -173.4914014 -0.238703E-07 0.148E-03 1.63 6.0 T 7 -173.4914015 -0.575748E-07 0.514E-04 1.63 17.2 T 8 -173.4914015 -0.339813E-08 0.412E-04 1.63 21.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.116 sec * total energy : -171.4940133 Eh change -0.6139071E-04 Eh gradient norm : 0.0025318 Eh/α predicted -0.4684571E-04 ( -23.69%) displ. norm : 0.2858986 α lambda -0.5612552E-04 maximum displ.: 0.1382657 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -173.4917869 -0.173492E+03 0.216E-02 1.62 0.0 T 2 -173.4917869 0.568639E-07 0.231E-02 1.63 1.0 T 3 -173.4917911 -0.424227E-05 0.140E-02 1.62 1.0 T 4 -173.4917888 0.228138E-05 0.603E-03 1.62 1.5 T 5 -173.4917916 -0.271214E-05 0.271E-03 1.62 3.3 T 6 -173.4917917 -0.975570E-07 0.135E-03 1.62 6.5 T 7 -173.4917917 -0.322426E-07 0.468E-04 1.62 18.9 T 8 -173.4917917 -0.450788E-08 0.234E-04 1.62 37.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.116 sec * total energy : -171.4940553 Eh change -0.4194043E-04 Eh gradient norm : 0.0024285 Eh/α predicted -0.3035742E-04 ( -27.62%) displ. norm : 0.2565425 α lambda -0.5124446E-04 maximum displ.: 0.1216044 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -173.4920203 -0.173492E+03 0.195E-02 1.61 0.0 T 2 -173.4920213 -0.965037E-06 0.181E-02 1.61 1.0 T 3 -173.4920229 -0.160816E-05 0.144E-02 1.61 1.0 T 4 -173.4920223 0.598900E-06 0.482E-03 1.61 1.8 T 5 -173.4920234 -0.112636E-05 0.323E-03 1.61 2.7 T 6 -173.4920235 -0.115470E-06 0.811E-04 1.61 10.9 T 7 -173.4920235 -0.190704E-07 0.502E-04 1.61 17.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.116 sec * total energy : -171.4940929 Eh change -0.3764607E-04 Eh gradient norm : 0.0021881 Eh/α predicted -0.2731023E-04 ( -27.46%) displ. norm : 0.2455343 α lambda -0.4873305E-04 maximum displ.: 0.1155407 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -173.4921639 -0.173492E+03 0.198E-02 1.61 0.0 T 2 -173.4921647 -0.792323E-06 0.176E-02 1.61 1.0 T 3 -173.4921661 -0.134982E-05 0.138E-02 1.61 1.0 T 4 -173.4921660 0.729588E-07 0.498E-03 1.61 1.8 T 5 -173.4921667 -0.718723E-06 0.322E-03 1.61 2.7 T 6 -173.4921668 -0.904138E-07 0.701E-04 1.61 12.6 T 7 -173.4921668 -0.152634E-07 0.559E-04 1.61 15.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.116 sec * total energy : -171.4941277 Eh change -0.3480965E-04 Eh gradient norm : 0.0019081 Eh/α predicted -0.2584052E-04 ( -25.77%) displ. norm : 0.3185666 α lambda -0.4139738E-04 maximum displ.: 0.1405126 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -173.4916129 -0.173492E+03 0.284E-02 1.60 0.0 T 2 -173.4916107 0.225893E-05 0.320E-02 1.60 1.0 T 3 -173.4916162 -0.556202E-05 0.165E-02 1.60 1.0 T 4 -173.4916163 -0.776773E-07 0.959E-03 1.60 1.0 T 5 -173.4916172 -0.914890E-06 0.393E-03 1.60 2.2 T 6 -173.4916174 -0.159118E-06 0.677E-04 1.60 13.1 T 7 -173.4916174 -0.259070E-08 0.101E-03 1.60 8.8 T 8 -173.4916174 -0.824801E-08 0.279E-04 1.60 31.6 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.116 sec * total energy : -171.4941629 Eh change -0.3520727E-04 Eh gradient norm : 0.0026174 Eh/α predicted -0.2163362E-04 ( -38.55%) displ. norm : 0.0905335 α lambda -0.2475976E-04 maximum displ.: 0.0356430 α in ANC's #2, #4, #21, ... * RMSD in coord.: 0.6939744 α energy gain -0.3243380E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1404557391354920E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011463 0.011491 0.011524 0.011581 0.011640 0.011756 0.011778 0.011784 0.011918 0.012084 0.012158 Highest eigenvalues 1.929313 2.170213 2.205998 2.378568 2.494853 2.504574 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -173.4921097 -0.173492E+03 0.852E-03 1.61 0.0 T 2 -173.4921093 0.375455E-06 0.109E-02 1.61 1.0 T 3 -173.4921100 -0.670582E-06 0.455E-03 1.61 1.9 T 4 -173.4921100 -0.465371E-08 0.278E-03 1.61 3.2 T 5 -173.4921101 -0.578684E-07 0.846E-04 1.61 10.4 T 6 -173.4921101 -0.547834E-08 0.332E-04 1.61 26.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.116 sec * total energy : -171.4941824 Eh change -0.1944030E-04 Eh gradient norm : 0.0020028 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0230391 α lambda -0.1455359E-04 maximum displ.: 0.0068561 α in ANC's #6, #32, #27, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -173.4918520 -0.173492E+03 0.446E-03 1.61 0.0 T 2 -173.4918521 -0.653207E-07 0.643E-03 1.61 1.4 T 3 -173.4918524 -0.271485E-06 0.215E-03 1.61 4.1 T 4 -173.4918523 0.412103E-08 0.114E-03 1.61 7.7 T 5 -173.4918524 -0.179342E-07 0.101E-03 1.61 8.7 T 6 -173.4918524 -0.687288E-08 0.192E-04 1.61 46.2 T 7 -173.4918524 -0.160929E-08 0.145E-04 1.61 60.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.116 sec * total energy : -171.4941942 Eh change -0.1180307E-04 Eh gradient norm : 0.0011102 Eh/α predicted -0.7461682E-05 ( -36.78%) displ. norm : 0.1207909 α lambda -0.3386333E-04 maximum displ.: 0.0395877 α in ANC's #32, #6, #1, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -173.4910873 -0.173491E+03 0.200E-02 1.62 0.0 T 2 -173.4910864 0.906886E-06 0.250E-02 1.61 1.0 T 3 -173.4910958 -0.940096E-05 0.109E-02 1.62 1.0 T 4 -173.4910938 0.201343E-05 0.612E-03 1.62 1.4 T 5 -173.4910963 -0.249117E-05 0.294E-03 1.62 3.0 T 6 -173.4910964 -0.135397E-06 0.173E-03 1.62 5.1 T 7 -173.4910965 -0.437961E-07 0.562E-04 1.62 15.7 T 8 -173.4910965 -0.462782E-08 0.281E-04 1.62 31.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -171.4942033 Eh change -0.9111246E-05 Eh gradient norm : 0.0029460 Eh/α predicted -0.1704379E-04 ( 87.06%) displ. norm : 0.0222255 α lambda -0.1975004E-04 maximum displ.: 0.0146638 α in ANC's #1, #12, #6, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -173.4916572 -0.173492E+03 0.636E-03 1.62 0.0 T 2 -173.4916566 0.569370E-06 0.121E-02 1.62 1.0 T 3 -173.4916582 -0.156159E-05 0.192E-03 1.62 4.6 T 4 -173.4916581 0.110764E-06 0.165E-03 1.62 5.4 T 5 -173.4916583 -0.183140E-06 0.101E-03 1.62 8.7 T 6 -173.4916583 -0.451405E-08 0.440E-04 1.62 20.1 T 7 -173.4916583 -0.339941E-08 0.158E-04 1.62 55.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.116 sec * total energy : -171.4942166 Eh change -0.1331712E-04 Eh gradient norm : 0.0018863 Eh/α predicted -0.9880260E-05 ( -25.81%) displ. norm : 0.0374848 α lambda -0.1315638E-04 maximum displ.: 0.0124797 α in ANC's #6, #2, #17, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -173.4924623 -0.173492E+03 0.647E-03 1.62 0.0 T 2 -173.4924623 -0.581499E-07 0.933E-03 1.62 1.0 T 3 -173.4924633 -0.933282E-06 0.295E-03 1.62 3.0 T 4 -173.4924632 0.623467E-07 0.189E-03 1.62 4.7 T 5 -173.4924633 -0.997185E-07 0.119E-03 1.62 7.4 T 6 -173.4924633 -0.182542E-07 0.587E-04 1.62 15.1 T 7 -173.4924633 -0.765661E-08 0.216E-04 1.62 40.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.116 sec * total energy : -171.4942269 Eh change -0.1030838E-04 Eh gradient norm : 0.0009294 Eh/α predicted -0.6583756E-05 ( -36.13%) displ. norm : 0.0634061 α lambda -0.7574758E-05 maximum displ.: 0.0256434 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -173.4923632 -0.173492E+03 0.535E-03 1.62 0.0 T 2 -173.4923633 -0.577876E-08 0.488E-03 1.62 1.8 T 3 -173.4923634 -0.170974E-06 0.367E-03 1.62 2.4 T 4 -173.4923634 0.403981E-07 0.165E-03 1.62 5.3 T 5 -173.4923635 -0.900397E-07 0.562E-04 1.62 15.7 T 6 -173.4923635 -0.639119E-08 0.266E-04 1.62 33.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.116 sec * total energy : -171.4942367 Eh change -0.9779311E-05 Eh gradient norm : 0.0009515 Eh/α predicted -0.3794970E-05 ( -61.19%) displ. norm : 0.3439783 α lambda -0.3534244E-04 maximum displ.: 0.1396077 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -173.4912383 -0.173491E+03 0.273E-02 1.63 0.0 T 2 -173.4912379 0.425147E-06 0.231E-02 1.62 1.0 T 3 -173.4912421 -0.420994E-05 0.196E-02 1.63 1.0 T 4 -173.4912412 0.828847E-06 0.916E-03 1.63 1.0 T 5 -173.4912440 -0.278599E-05 0.227E-03 1.63 3.9 T 6 -173.4912442 -0.165690E-06 0.108E-03 1.63 8.2 T 7 -173.4912442 -0.797624E-08 0.628E-04 1.63 14.1 T 8 -173.4912442 -0.148167E-07 0.372E-04 1.63 23.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.116 sec * total energy : -171.4942642 Eh change -0.2750635E-04 Eh gradient norm : 0.0015867 Eh/α predicted -0.1860100E-04 ( -32.38%) displ. norm : 0.1071249 α lambda -0.1243612E-04 maximum displ.: 0.0406759 α in ANC's #6, #2, #17, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -173.4917307 -0.173492E+03 0.803E-03 1.63 0.0 T 2 -173.4917307 0.481304E-07 0.730E-03 1.63 1.2 T 3 -173.4917308 -0.123763E-06 0.543E-03 1.63 1.6 T 4 -173.4917308 -0.201222E-07 0.244E-03 1.63 3.6 T 5 -173.4917309 -0.755910E-07 0.648E-04 1.63 13.6 T 6 -173.4917309 -0.434460E-08 0.201E-04 1.63 44.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.116 sec * total energy : -171.4942789 Eh change -0.1470377E-04 Eh gradient norm : 0.0011657 Eh/α predicted -0.6257044E-05 ( -57.45%) displ. norm : 0.2864059 α lambda -0.2786299E-04 maximum displ.: 0.1036620 α in ANC's #6, #2, #17, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -173.4919953 -0.173492E+03 0.214E-02 1.62 0.0 T 2 -173.4919948 0.490872E-06 0.209E-02 1.62 1.0 T 3 -173.4919959 -0.105271E-05 0.138E-02 1.62 1.0 T 4 -173.4919962 -0.322428E-06 0.610E-03 1.62 1.4 T 5 -173.4919965 -0.254149E-06 0.146E-03 1.62 6.0 T 6 -173.4919965 -0.246997E-07 0.511E-04 1.62 17.3 T 7 -173.4919965 -0.303552E-08 0.427E-04 1.62 20.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.116 sec * total energy : -171.4943095 Eh change -0.3059743E-04 Eh gradient norm : 0.0013230 Eh/α predicted -0.1444412E-04 ( -52.79%) displ. norm : 0.3358280 α lambda -0.2633636E-04 maximum displ.: 0.1183244 α in ANC's #2, #6, #17, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -173.4915795 -0.173492E+03 0.254E-02 1.62 0.0 T 2 -173.4915783 0.117389E-05 0.266E-02 1.62 1.0 T 3 -173.4915805 -0.213849E-05 0.157E-02 1.62 1.0 T 4 -173.4915806 -0.196451E-06 0.644E-03 1.62 1.4 T 5 -173.4915811 -0.476483E-06 0.158E-03 1.62 5.6 T 6 -173.4915811 -0.236187E-07 0.698E-04 1.62 12.7 T 7 -173.4915812 -0.130556E-07 0.468E-04 1.62 18.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.116 sec * total energy : -171.4943352 Eh change -0.2569326E-04 Eh gradient norm : 0.0015187 Eh/α predicted -0.1382943E-04 ( -46.17%) displ. norm : 0.1986382 α lambda -0.1717442E-04 maximum displ.: 0.0727981 α in ANC's #2, #17, #21, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -173.4920264 -0.173492E+03 0.163E-02 1.61 0.0 T 2 -173.4920257 0.737868E-06 0.190E-02 1.61 1.0 T 3 -173.4920271 -0.146557E-05 0.911E-03 1.61 1.0 T 4 -173.4920272 -0.127280E-07 0.400E-03 1.61 2.2 T 5 -173.4920274 -0.217999E-06 0.119E-03 1.61 7.5 T 6 -173.4920274 -0.975839E-08 0.472E-04 1.61 18.7 T 7 -173.4920274 -0.709161E-08 0.329E-04 1.61 26.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.116 sec * total energy : -171.4943521 Eh change -0.1695630E-04 Eh gradient norm : 0.0013197 Eh/α predicted -0.8738298E-05 ( -48.47%) displ. norm : 0.2320373 α lambda -0.1459833E-04 maximum displ.: 0.0876889 α in ANC's #2, #17, #15, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -173.4914136 -0.173491E+03 0.171E-02 1.61 0.0 T 2 -173.4914132 0.434999E-06 0.168E-02 1.61 1.0 T 3 -173.4914139 -0.760171E-06 0.114E-02 1.61 1.0 T 4 -173.4914143 -0.387418E-06 0.375E-03 1.61 2.4 T 5 -173.4914144 -0.100935E-06 0.134E-03 1.61 6.6 T 6 -173.4914144 -0.143517E-07 0.454E-04 1.61 19.5 T 7 -173.4914144 -0.228511E-08 0.363E-04 1.61 24.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.116 sec * total energy : -171.4943662 Eh change -0.1408199E-04 Eh gradient norm : 0.0010477 Eh/α predicted -0.7474195E-05 ( -46.92%) displ. norm : 0.1082641 α lambda -0.1648809E-04 maximum displ.: 0.0478223 α in ANC's #24, #17, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -173.4928923 -0.173493E+03 0.120E-02 1.61 0.0 T 2 -173.4928926 -0.327214E-06 0.118E-02 1.61 1.0 T 3 -173.4928929 -0.292245E-06 0.782E-03 1.61 1.1 T 4 -173.4928931 -0.151210E-06 0.268E-03 1.61 3.3 T 5 -173.4928931 -0.433588E-07 0.180E-03 1.61 4.9 T 6 -173.4928931 -0.152646E-07 0.333E-04 1.61 26.5 T 7 -173.4928931 0.120650E-09 0.346E-04 1.61 25.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.116 sec * total energy : -171.4943746 Eh change -0.8397984E-05 Eh gradient norm : 0.0014998 Eh/α predicted -0.8294946E-05 ( -1.23%) displ. norm : 0.1079207 α lambda -0.9745279E-05 maximum displ.: 0.0427921 α in ANC's #2, #17, #6, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -173.4918010 -0.173492E+03 0.955E-03 1.61 0.0 T 2 -173.4918008 0.131476E-06 0.829E-03 1.61 1.1 T 3 -173.4918016 -0.750868E-06 0.715E-03 1.61 1.2 T 4 -173.4918013 0.248907E-06 0.290E-03 1.61 3.0 T 5 -173.4918019 -0.561818E-06 0.953E-04 1.61 9.3 T 6 -173.4918019 -0.288242E-07 0.631E-04 1.61 14.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.116 sec * total energy : -171.4943833 Eh change -0.8717798E-05 Eh gradient norm : 0.0009096 Eh/α predicted -0.4930940E-05 ( -43.44%) displ. norm : 0.0421055 α lambda -0.5332022E-05 maximum displ.: 0.0169986 α in ANC's #2, #10, #17, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -173.4916325 -0.173492E+03 0.525E-03 1.61 0.0 T 2 -173.4916324 0.394701E-07 0.639E-03 1.61 1.4 T 3 -173.4916328 -0.348547E-06 0.268E-03 1.61 3.3 T 4 -173.4916327 0.844617E-07 0.155E-03 1.61 5.7 T 5 -173.4916328 -0.106520E-06 0.115E-03 1.61 7.7 T 6 -173.4916328 -0.128288E-07 0.316E-04 1.61 28.0 T 7 -173.4916328 -0.378085E-08 0.215E-04 1.61 41.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.115 sec * total energy : -171.4943893 Eh change -0.5968067E-05 Eh gradient norm : 0.0006530 Eh/α predicted -0.2669853E-05 ( -55.26%) displ. norm : 0.0871440 α lambda -0.7612772E-05 maximum displ.: 0.0364789 α in ANC's #2, #10, #18, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -173.4915855 -0.173492E+03 0.110E-02 1.62 0.0 T 2 -173.4915852 0.355212E-06 0.139E-02 1.61 1.0 T 3 -173.4915866 -0.141797E-05 0.547E-03 1.61 1.6 T 4 -173.4915863 0.271705E-06 0.361E-03 1.61 2.4 T 5 -173.4915867 -0.408048E-06 0.205E-03 1.61 4.3 T 6 -173.4915867 -0.127379E-07 0.615E-04 1.61 14.4 T 7 -173.4915868 -0.168882E-07 0.411E-04 1.61 21.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.116 sec * total energy : -171.4943967 Eh change -0.7408286E-05 Eh gradient norm : 0.0007420 Eh/α predicted -0.3820893E-05 ( -48.42%) displ. norm : 0.0841961 α lambda 0.1171433E-05 maximum displ.: 0.0351616 α in ANC's #2, #10, #18, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -173.4914590 -0.173491E+03 0.107E-02 1.62 0.0 T 2 -173.4914586 0.353145E-06 0.136E-02 1.61 1.0 T 3 -173.4914600 -0.137254E-05 0.529E-03 1.61 1.7 T 4 -173.4914597 0.270774E-06 0.352E-03 1.61 2.5 T 5 -173.4914601 -0.398432E-06 0.199E-03 1.61 4.4 T 6 -173.4914601 -0.123066E-07 0.603E-04 1.61 14.7 T 7 -173.4914601 -0.161053E-07 0.400E-04 1.61 22.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.115 sec * total energy : -171.4943961 Eh change 0.6543529E-06 Eh gradient norm : 0.0014127 Eh/α predicted 0.5849134E-06 ( -10.61%) displ. norm : 0.0487206 α lambda -0.6048473E-05 maximum displ.: 0.0199735 α in ANC's #2, #21, #15, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -173.4916243 -0.173492E+03 0.584E-03 1.61 0.0 T 2 -173.4916242 0.100835E-06 0.632E-03 1.61 1.4 T 3 -173.4916245 -0.276418E-06 0.345E-03 1.61 2.6 T 4 -173.4916244 0.714401E-07 0.170E-03 1.61 5.2 T 5 -173.4916245 -0.120301E-06 0.669E-04 1.61 13.2 T 6 -173.4916245 0.395772E-09 0.321E-04 1.61 27.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.115 sec * total energy : -171.4944023 Eh change -0.6266719E-05 Eh gradient norm : 0.0007821 Eh/α predicted -0.3029006E-05 ( -51.67%) displ. norm : 0.0808515 α lambda -0.5281703E-05 maximum displ.: 0.0415413 α in ANC's #2, #8, #15, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -173.4917856 -0.173492E+03 0.666E-03 1.61 0.0 T 2 -173.4917856 0.488342E-09 0.617E-03 1.61 1.4 T 3 -173.4917857 -0.118965E-06 0.459E-03 1.61 1.9 T 4 -173.4917857 -0.162893E-07 0.160E-03 1.61 5.5 T 5 -173.4917858 -0.690459E-07 0.535E-04 1.61 16.5 T 6 -173.4917858 0.236753E-09 0.363E-04 1.61 24.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.116 sec * total energy : -171.4944079 Eh change -0.5601698E-05 Eh gradient norm : 0.0003839 Eh/α predicted -0.2649249E-05 ( -52.71%) displ. norm : 0.0972236 α lambda -0.4449742E-05 maximum displ.: 0.0548597 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -173.4918343 -0.173492E+03 0.825E-03 1.61 0.0 T 2 -173.4918345 -0.146087E-06 0.627E-03 1.61 1.4 T 3 -173.4918344 0.462634E-07 0.644E-03 1.61 1.4 T 4 -173.4918346 -0.140977E-06 0.218E-03 1.61 4.1 T 5 -173.4918347 -0.879683E-07 0.656E-04 1.61 13.5 T 6 -173.4918347 -0.831403E-08 0.477E-04 1.61 18.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.116 sec * total energy : -171.4944130 Eh change -0.5116428E-05 Eh gradient norm : 0.0005685 Eh/α predicted -0.2238856E-05 ( -56.24%) displ. norm : 0.1087701 α lambda -0.4347214E-05 maximum displ.: 0.0629281 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -173.4917955 -0.173492E+03 0.964E-03 1.61 0.0 T 2 -173.4917956 -0.106805E-06 0.763E-03 1.60 1.2 T 3 -173.4917958 -0.254637E-06 0.699E-03 1.61 1.3 T 4 -173.4917958 0.221235E-08 0.309E-03 1.61 2.9 T 5 -173.4917961 -0.295106E-06 0.102E-03 1.60 8.6 T 6 -173.4917962 -0.450315E-07 0.690E-04 1.60 12.8 T 7 -173.4917962 -0.138445E-08 0.290E-04 1.60 30.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.115 sec * total energy : -171.4944182 Eh change -0.5135709E-05 Eh gradient norm : 0.0005725 Eh/α predicted -0.2189897E-05 ( -57.36%) displ. norm : 0.1006647 α lambda -0.3866840E-05 maximum displ.: 0.0604798 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -173.4917179 -0.173492E+03 0.822E-03 1.61 0.0 T 2 -173.4917179 -0.701172E-07 0.644E-03 1.60 1.4 T 3 -173.4917183 -0.349681E-06 0.611E-03 1.61 1.4 T 4 -173.4917182 0.409735E-07 0.257E-03 1.61 3.4 T 5 -173.4917185 -0.291426E-06 0.742E-04 1.60 11.9 T 6 -173.4917186 -0.438335E-07 0.395E-04 1.60 22.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.115 sec * total energy : -171.4944228 Eh change -0.4650491E-05 Eh gradient norm : 0.0004624 Eh/α predicted -0.1944663E-05 ( -58.18%) displ. norm : 0.0898915 α lambda -0.3791375E-05 maximum displ.: 0.0561405 α in ANC's #2, #10, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 88 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0517447 Eh -32.4703 kcal/mol total RMSD : 1.7485031 a0 0.9253 Å total power (kW/mol): -1.5438132 (step) -5.1630 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 26.313 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.199 sec ( 4.557%) ANC generation ... 0 min, 0.072 sec ( 0.273%) coordinate transformation ... 0 min, 0.009 sec ( 0.035%) single point calculation ... 0 min, 24.806 sec ( 94.270%) optimization log ... 0 min, 0.053 sec ( 0.201%) hessian update ... 0 min, 0.012 sec ( 0.046%) rational function ... 0 min, 0.047 sec ( 0.179%) ================ final structure: ================ 128 xtb: 6.5.1 (b24c23e) N -2.85589456798848 -3.69412013354982 2.03171314591380 C -1.90447245819500 -4.60265804927796 1.42189460312236 C -1.73315467413084 -5.83655871284584 2.31023528115913 N -2.99866405569095 -6.16855293815766 2.97041540043476 C -3.98650400093288 -6.68721874504151 2.01864884809904 C -5.37169523331970 -6.56518570864249 2.64478854127641 N -5.49815409354832 -5.24907426690245 3.24987255122960 Mo -3.82375283077356 -4.24768989756317 3.70096766563676 N -3.02450660056750 -5.03597220743773 5.36451305746951 C -3.22926910171180 -6.46762567025515 5.40528647939630 C -2.76842580171444 -7.11780591964624 4.07896796714491 H -4.30545706529010 -6.65982461505660 5.53157501792506 H -2.71956712959448 -6.94434657476887 6.24413089231429 H -3.31573451175552 -8.04851908902431 3.91361732581737 H -1.70562789765283 -7.36269964091598 4.13825398297543 H -6.12526352798331 -6.73269245572580 1.86694772198234 H -5.49110734228279 -7.34999154254892 3.40872038893457 H -3.95385180392605 -6.06518745624510 1.12337851330310 H -3.77170569079487 -7.72615502376675 1.74067828997593 H -0.91680900474093 -4.12926661977626 1.30593899245080 H -2.23512413460938 -4.89915880031800 0.41395697194455 H -1.01218802874916 -5.59160733965207 3.09664312729592 H -1.35459924642282 -6.68410551687142 1.72446921863857 C 0.78176642889475 1.85582019454775 2.64027794405702 C -0.58534613304792 2.51822380725026 2.51212157089512 C -1.51539494135361 2.15577527543144 3.66974379514049 O -1.85385061777727 0.75978276110057 3.67946913404941 C -2.92276931746152 0.38619722273958 2.92058307145419 O -3.62082613953614 1.18313997263249 2.30701399047791 N -3.08539393172657 -0.93365618632057 2.94936037924512 C -4.00862770456803 -1.64777373431695 2.10732753125974 C -3.29568809885925 -2.61483996623809 1.15099107258737 C -4.34757925407109 -3.14191540696408 0.12791495402630 C -4.15976848778057 -2.58237950260141 -1.28301281774099 C -3.92829764620186 -1.07738674592060 -1.22863314716562 C -2.64725134593382 -0.74089504408542 -0.44767086505871 C -2.14874778583560 -1.92208423167996 0.39248872261829 C -8.95559636229629 -0.51678675198789 10.73290656779197 C -9.07947055799522 -1.53503209428219 9.60487864028106 C -7.75862393385410 -1.69452334001704 8.86346540326885 O -7.95262736102013 -2.65753568451563 7.80478030065251 C -6.89014530926411 -3.07801039235398 7.12691312985535 O -5.73978579349292 -2.69511179872288 7.31907516805144 N -7.25427730304134 -3.96290454143470 6.18098621713530 C -6.37684158591142 -4.78862142635116 5.38883780351976 C -6.77220094459873 -4.92555747759174 3.89560248719416 C -7.90485629507220 -5.96856078497683 3.75803775177551 C -8.69286828259809 -5.80150161723566 2.46005625974403 C -9.51121281277601 -4.50697290913747 2.49255326408254 C -8.80823702444065 -3.43122023573466 3.33074520193588 C -7.28782445365345 -3.58747725188730 3.29992268754263 C -4.66203726453594 3.11164739501854 7.08932103286028 C -4.58821343587150 1.84328178840912 6.24761536787852 C -3.48734076646078 0.90732180295628 6.73902819851322 O -3.42156469433851 -0.22681635159982 5.88691757766544 C -2.35576650108288 -1.11685664087334 6.15252192300056 O -1.62226749325624 -0.89447855230553 7.11826078969587 N -2.29792895912469 -2.09642686642963 5.27405075665135 C -1.39430522359710 -3.18052939016234 5.56820990278040 C -2.00968956959057 -4.45542744603715 6.24372291972404 C -2.67708404555193 -4.09393689044851 7.59322568753442 C -1.67420984141631 -3.80089057751911 8.70629818158411 C -0.74666842663045 -4.99374472036168 8.99552773427423 C -0.82820670682771 -6.05119160319347 7.89544382038650 C -0.79555891666303 -5.39145609289018 6.51798500241145 H 1.29412224163549 2.21933948587718 3.52715582440674 H 1.38786488540050 2.07658732189415 1.76693894403774 H 0.67099106486065 0.77581632680460 2.72958572941878 H -1.06944105736738 2.21672450112641 1.58031219289911 H -0.47636134029190 3.60259360371367 2.50486528239326 H -2.44330872596296 2.73465285128594 3.60886800803314 H -1.03068888877923 2.32607757716507 4.63388254167949 H -2.69065851544624 -1.45928758251909 3.74227009523291 H -4.66073900401997 -0.93415596967324 1.59536177274016 H -4.53064447209722 -2.36000857103140 2.76015951962916 H -4.30521440955914 -4.23199641387624 0.09219915325818 H -5.34341117746430 -2.87542432402298 0.49549177073633 H -5.05156022879519 -2.79758661243198 -1.87170546000022 H -3.31221914993186 -3.06267705578376 -1.77064210127600 H -3.86085670493175 -0.67744153511815 -2.23893351193284 H -4.78691911317839 -0.60522258161457 -0.74598298651896 H -2.83199464856972 0.11543271413259 0.20299010744670 H -1.84809334428945 -0.45919200317231 -1.13384679487530 H -1.65636551836357 -2.63896777625445 -0.26323310320707 H -1.41076476488725 -1.56993977311081 1.12003071697275 H -8.67185792943555 0.45590203531655 10.33987897791664 H -8.20343444244524 -0.83170666762690 11.45109489753986 H -9.90811401084990 -0.42167245273280 11.24407737042942 H -9.83924434757628 -1.21659492848874 8.89064780137269 H -9.37156338311247 -2.50623603174959 10.00459480388617 H -6.96009286882044 -2.05585409164516 9.52033933708151 H -7.42666085816633 -0.75050361628322 8.41621898130599 H -8.23229228675349 -4.21541544116156 6.20534731554520 H -6.34305009184953 -5.79459757888312 5.83574944911542 H -5.37253566091070 -4.34514716641828 5.35503485746750 H -7.51148467175106 -6.97908474281930 3.84381105891333 H -8.59148725438666 -5.82446966743276 4.59424769642167 H -9.35589695031282 -6.65482517049641 2.32702167864693 H -8.00420252167848 -5.77655223833933 1.61629014264814 H -9.65347317095552 -4.14610496798992 1.47491986121607 H -10.49621085284887 -4.69515603735768 2.91766940812436 H -9.15069860757484 -3.46733476755263 4.36561808941606 H -9.05889208668188 -2.43903768108241 2.95221524271348 H -6.82742852821046 -2.74902770632122 3.82699438081896 H -6.95093624729486 -3.54486129234182 2.25906435733609 H -5.45795466461667 3.75116669054478 6.72029483504300 H -3.72167995694010 3.65240561626776 7.03462172494674 H -4.86031093269114 2.86095656488615 8.12763328713224 H -5.53862033055721 1.30232014309453 6.27856614898347 H -4.38922309782454 2.08399071727997 5.19948510138219 H -3.68488608843465 0.56887243081606 7.76618024373711 H -2.51258489482465 1.41050432212594 6.73847398769410 H -5.21232186532006 -2.39873027050952 5.65791583131583 H -0.58508190470951 -2.81563701741506 6.21680564004841 H -0.95270500973164 -3.49679493557902 4.60634467046600 H -3.32316425094495 -3.21966668140145 7.45131294232680 H -3.33072406289808 -4.92176890027528 7.88770371036113 H -1.10233376086178 -2.91731402024387 8.41481997921682 H -2.23301255582097 -3.52465362856378 9.60234356543827 H -1.01470826604495 -5.45047823322380 9.94778956894948 H 0.27910645785736 -4.63441358264447 9.07725479962138 H -1.73899441150158 -6.63724346342962 8.02298749164496 H 0.01991701323343 -6.73077037354748 7.98252805505137 H -0.72417698554492 -6.14341376130286 5.73155058869608 H 0.11715497428087 -4.79496678072020 6.46369645851161 N -4.81031837649475 -2.31702421802063 4.73772994398616 H -4.33041523905544 -1.42944204629793 4.68468247753975 H -3.90180250430629 -2.80841658375034 4.91813044078258 Bond Distances (Angstroems) --------------------------- N1-C2=1.4500 N1-Mo8=2.0074 N1-C32=1.4608 C2-N1=1.4500 C2-C3=1.5300 C2-H20=1.1014 C2-H21=1.1014 C3-C2=1.5300 C3-N4=1.4655 C3-H22=1.0946 C3-H23=1.0976 N4-C3=1.4655 N4-C5=1.4665 N4-Mo8=2.2145 N4-C11=1.4775 C5-N4=1.4665 C5-C6=1.5250 C5-H18=1.0906 C5-H19=1.0967 C6-C5=1.5250 C6-N7=1.4541 C6-H16=1.0959 C6-H17=1.1017 N7-C6=1.4541 N7-Mo8=2.0025 N7-C46=1.4645 Mo8-N1=2.0074 Mo8-N4=2.2145 Mo8-N7=2.0025 Mo8-N9=2.0069 Mo8-C10=2.8612 Mo8-H75=2.2244 Mo8-H95=2.2681 Mo8-N126=2.4033 Mo8-H128=1.8866 N9-Mo8=2.0069 N9-C10=1.4468 N9-C60=1.4628 C10-Mo8=2.8612 C10-N9=1.4468 C10-C11=1.5473 C10-H12=1.1005 C10-H13=1.0912 C11-N4=1.4775 C11-C10=1.5473 C11-H14=1.0923 C11-H15=1.0923 H12-C10=1.1005 H13-C10=1.0912 H14-C11=1.0923 H15-C11=1.0923 H16-C6=1.0959 H17-C6=1.1017 H18-C5=1.0906 H19-C5=1.0967 H20-C2=1.1014 H21-C2=1.1014 H22-C3=1.0946 H23-C3=1.0976 C24-C25=1.5245 C24-H66=1.0868 C24-H67=1.0857 C24-H68=1.0893 C25-C24=1.5245 C25-C26=1.5285 C25-H69=1.0925 C25-H70=1.0899 C26-C25=1.5285 C26-O27=1.4365 C26-H71=1.0954 C26-H72=1.0925 O27-C26=1.4365 O27-C28=1.3631 C28-O27=1.3631 C28-O29=1.2243 C28-N30=1.3301 O29-C28=1.2243 N30-C28=1.3301 N30-C31=1.4392 N30-H73=1.0300 C31-N30=1.4392 C31-C32=1.5356 C31-H74=1.0939 C31-H75=1.0982 C32-N1=1.4608 C32-C31=1.5356 C32-C33=1.5592 C32-C37=1.5397 C33-C32=1.5592 C33-C34=1.5294 C33-H76=1.0915 C33-H77=1.0944 C34-C33=1.5294 C34-C35=1.5237 C34-H78=1.0900 C34-H79=1.0894 C35-C34=1.5237 C35-C36=1.5376 C35-H80=1.0887 C35-H81=1.0923 C36-C35=1.5376 C36-C37=1.5328 C36-H82=1.0912 C36-H83=1.0903 C37-C32=1.5397 C37-C36=1.5328 C37-H84=1.0892 C37-H85=1.0945 C38-C39=1.5247 C38-H86=1.0868 C38-H87=1.0866 C38-H88=1.0852 C39-C38=1.5247 C39-C40=1.5231 C39-H89=1.0903 C39-H90=1.0901 C40-C39=1.5231 C40-O41=1.4442 C40-H91=1.0953 C40-H92=1.0961 O41-C40=1.4442 O41-C42=1.3286 C42-O41=1.3286 C42-O43=1.2275 C42-N44=1.3455 O43-C42=1.2275 N44-C42=1.3455 N44-C45=1.4419 N44-H93=1.0104 C45-N44=1.4419 C45-C46=1.5507 C45-H94=1.1013 C45-H95=1.0984 C46-N7=1.4645 C46-C45=1.5507 C46-C47=1.5459 C46-C51=1.5528 C47-C46=1.5459 C47-C48=1.5276 C47-H96=1.0878 C47-H97=1.0915 C48-C47=1.5276 C48-C49=1.5318 C48-H98=1.0888 C48-H99=1.0894 C49-C48=1.5318 C49-C50=1.5343 C49-H100=1.0891 C49-H101=1.0892 C50-C49=1.5343 C50-C51=1.5287 C50-H102=1.0907 C50-H103=1.0911 C51-C46=1.5528 C51-C50=1.5287 C51-H104=1.0921 C51-H105=1.0948 C52-C53=1.5240 C52-H106=1.0857 C52-H107=1.0861 C52-H108=1.0864 C53-C52=1.5240 C53-C54=1.5262 C53-H109=1.0940 C53-H110=1.0937 C54-C53=1.5262 C54-O55=1.4201 C54-H111=1.0994 C54-H112=1.0970 O55-C54=1.4201 O55-C56=1.4137 C56-O55=1.4137 C56-O57=1.2329 C56-N58=1.3170 O57-C56=1.2329 N58-C56=1.3170 N58-C59=1.4416 C59-N58=1.4416 C59-C60=1.5686 C59-H114=1.0994 C59-H115=1.1046 C60-N9=1.4628 C60-C59=1.5686 C60-C61=1.5483 C60-C65=1.5574 C61-C60=1.5483 C61-C62=1.5266 C61-H116=1.0963 C61-H117=1.0951 C62-C61=1.5266 C62-C63=1.5385 C62-H118=1.0921 C62-H119=1.0915 C63-C62=1.5385 C63-C64=1.5281 C63-H120=1.0896 C63-H121=1.0900 C64-C63=1.5281 C64-C65=1.5276 C64-H122=1.0905 C64-H123=1.0903 C65-C60=1.5574 C65-C64=1.5276 C65-H124=1.0904 C65-H125=1.0917 H66-C24=1.0868 H67-C24=1.0857 H68-C24=1.0893 H69-C25=1.0925 H70-C25=1.0899 H71-C26=1.0954 H72-C26=1.0925 H73-N30=1.0300 H74-C31=1.0939 H75-Mo8=2.2244 H75-C31=1.0982 H76-C33=1.0915 H77-C33=1.0944 H78-C34=1.0900 H79-C34=1.0894 H80-C35=1.0887 H81-C35=1.0923 H82-C36=1.0912 H83-C36=1.0903 H84-C37=1.0892 H85-C37=1.0945 H86-C38=1.0868 H87-C38=1.0866 H88-C38=1.0852 H89-C39=1.0903 H90-C39=1.0901 H91-C40=1.0953 H92-C40=1.0961 H93-N44=1.0104 H94-C45=1.1013 H95-Mo8=2.2681 H95-C45=1.0984 H96-C47=1.0878 H97-C47=1.0915 H98-C48=1.0888 H99-C48=1.0894 H100-C49=1.0891 H101-C49=1.0892 H102-C50=1.0907 H103-C50=1.0911 H104-C51=1.0921 H105-C51=1.0948 H106-C52=1.0857 H107-C52=1.0861 H108-C52=1.0864 H109-C53=1.0940 H110-C53=1.0937 H111-C54=1.0994 H112-C54=1.0970 H113-N126=1.0075 H114-C59=1.0994 H115-C59=1.1046 H116-C61=1.0963 H117-C61=1.0951 H118-C62=1.0921 H119-C62=1.0915 H120-C63=1.0896 H121-C63=1.0900 H122-C64=1.0905 H123-C64=1.0903 H124-C65=1.0904 H125-C65=1.0917 N126-Mo8=2.4033 N126-H113=1.0075 N126-H127=1.0104 N126-H128=1.0485 H127-N126=1.0104 H128-Mo8=1.8866 H128-N126=1.0485 C H Rav=1.0926 sigma=0.0044 Rmin=1.0852 Rmax=1.1046 69 C C Rav=1.5359 sigma=0.0121 Rmin=1.5231 Rmax=1.5686 30 N H Rav=1.0214 sigma=0.0158 Rmin=1.0075 Rmax=1.0485 5 N C Rav=1.4309 sigma=0.0513 Rmin=1.3170 Rmax=1.4775 15 O C Rav=1.3434 sigma=0.0882 Rmin=1.2243 Rmax=1.4442 9 Mo H Rav=2.1264 sigma=0.1705 Rmin=1.8866 Rmax=2.2681 3 Mo C Rav=2.8612 sigma=0.0000 Rmin=2.8612 Rmax=2.8612 1 Mo N Rav=2.1269 sigma=0.1601 Rmin=2.0025 Rmax=2.4033 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.56 C32-N1-C2=114.01 C32-N1-Mo8=124.05 C3-C2-N1=109.55 H20-C2-N1=111.31 H20-C2-C3=107.90 H21-C2-N1=110.89 H21-C2-C3=110.35 H21-C2-H20=106.77 N4-C3-C2=110.34 H22-C3-C2=108.08 H22-C3-N4=107.21 H23-C3-C2=110.58 H23-C3-N4=111.30 H23-C3-H22=109.21 C5-N4-C3=111.68 Mo8-N4-C3=105.89 Mo8-N4-C5=105.66 C11-N4-C3=110.43 C11-N4-C5=111.39 C11-N4-Mo8=111.58 C6-C5-N4=108.49 H18-C5-N4=108.11 H18-C5-C6=108.58 H19-C5-N4=111.57 H19-C5-C6=110.96 H19-C5-H18=109.05 N7-C6-C5=108.80 H16-C6-C5=108.72 H16-C6-N7=111.96 H17-C6-C5=109.03 H17-C6-N7=110.29 H17-C6-H16=107.98 Mo8-N7-C6=118.27 C46-N7-C6=117.33 C46-N7-Mo8=121.17 N4-Mo8-N1= 77.60 N7-Mo8-N1=110.72 N7-Mo8-N4= 78.67 N9-Mo8-N1=127.27 N9-Mo8-N4= 77.55 N9-Mo8-N7=108.86 C10-Mo8-N1=127.53 C10-Mo8-N4= 56.36 C10-Mo8-N7= 85.41 C10-Mo8-N9= 28.20 H75-Mo8-N1= 64.37 H75-Mo8-N4=135.64 H75-Mo8-N7= 93.63 H75-Mo8-N9=144.14 H75-Mo8-C10=167.52 H95-Mo8-N1=161.36 H95-Mo8-N4=117.24 H95-Mo8-N7= 64.65 H95-Mo8-N9= 69.55 H95-Mo8-C10= 70.98 H95-Mo8-H75= 97.35 N126-Mo8-N1=109.58 N126-Mo8-N4=172.78 N126-Mo8-N7= 98.96 N126-Mo8-N9= 96.98 N126-Mo8-C10=116.85 N126-Mo8-H75= 50.97 N126-Mo8-H95= 55.92 H128-Mo8-N1=110.25 H128-Mo8-N4=152.87 H128-Mo8-N7=119.49 H128-Mo8-N9= 77.37 H128-Mo8-C10=102.49 H128-Mo8-H75= 67.19 H128-Mo8-H95= 62.23 H128-Mo8-N126= 24.74 C10-N9-Mo8=110.83 C60-N9-Mo8=128.21 C60-N9-C10=118.29 N9-C10-Mo8= 40.96 C11-C10-Mo8= 82.95 C11-C10-N9=110.46 H12-C10-Mo8= 90.04 H12-C10-N9=108.33 H12-C10-C11=108.44 H13-C10-Mo8=153.37 H13-C10-N9=112.82 H13-C10-C11=109.65 H13-C10-H12=106.99 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=354.73 C3-C2-N1-C32=191.53 H20-C2-N1-Mo8=235.48 H20-C2-N1-C32= 72.29 H21-C2-N1-Mo8=116.77 H21-C2-N1-C32=313.58 N4-C3-C2-N1= 34.25 N4-C3-C2-H20=155.57 N4-C3-C2-H21=271.88 H22-C3-C2-N1=277.31 H22-C3-C2-H20= 38.64 H22-C3-C2-H21=154.95 H23-C3-C2-N1=157.82 H23-C3-C2-H20=279.15 H23-C3-C2-H21= 35.46 C5-N4-C3-C2= 70.18 C5-N4-C3-H22=187.65 C5-N4-C3-H23=307.03 Mo8-N4-C3-C2=315.65 Mo8-N4-C3-H22= 73.12 Mo8-N4-C3-H23=192.50 C11-N4-C3-C2=194.71 C11-N4-C3-H22=312.18 C11-N4-C3-H23= 71.56 C6-C5-N4-C3=198.84 C6-C5-N4-Mo8=313.52 C6-C5-N4-C11= 74.85 H18-C5-N4-C3=316.41 H18-C5-N4-Mo8= 71.09 H18-C5-N4-C11=192.42 H19-C5-N4-C3= 76.31 H19-C5-N4-Mo8=190.99 H19-C5-N4-C11=312.32 N7-C6-C5-N4= 45.09 N7-C6-C5-H18=287.83 N7-C6-C5-H19=167.99 H16-C6-C5-N4=167.26 H16-C6-C5-H18= 50.00 H16-C6-C5-H19=290.16 H17-C6-C5-N4=284.76 H17-C6-C5-H18=167.50 H17-C6-C5-H19= 47.66 Mo8-N7-C6-C5=339.25 Mo8-N7-C6-H16=219.07 Mo8-N7-C6-H17= 98.80 C46-N7-C6-C5=179.28 C46-N7-C6-H16= 59.10 C46-N7-C6-H17=298.84 N4-Mo8-N1-C2=345.03 N4-Mo8-N1-C32=146.45 N7-Mo8-N1-C2=272.39 N7-Mo8-N1-C32= 73.80 N9-Mo8-N1-C2= 48.62 N9-Mo8-N1-C32=210.04 C10-Mo8-N1-C2= 12.91 C10-Mo8-N1-C32=174.32 H75-Mo8-N1-C2=188.49 H75-Mo8-N1-C32=349.90 H95-Mo8-N1-C2=200.51 H95-Mo8-N1-C32= 1.93 N126-Mo8-N1-C2=164.26 N126-Mo8-N1-C32=325.68 H128-Mo8-N1-C2=137.93 H128-Mo8-N1-C32=299.34 N1-Mo8-N4-C3= 32.23 N1-Mo8-N4-C5=273.62 N1-Mo8-N4-C11=152.41 N7-Mo8-N4-C3=146.65 N7-Mo8-N4-C5= 28.04 N7-Mo8-N4-C11=266.84 N9-Mo8-N4-C3=259.10 N9-Mo8-N4-C5=140.50 N9-Mo8-N4-C11= 19.29 C10-Mo8-N4-C3=238.67 C10-Mo8-N4-C5=120.07 C10-Mo8-N4-C11=358.86 H75-Mo8-N4-C3= 63.11 H75-Mo8-N4-C5=304.51 H75-Mo8-N4-C11=183.30 H95-Mo8-N4-C3=200.18 H95-Mo8-N4-C5= 81.58 H95-Mo8-N4-C11=320.37 N126-Mo8-N4-C3=218.03 N126-Mo8-N4-C5= 99.43 N126-Mo8-N4-C11=338.22 H128-Mo8-N4-C3=281.87 H128-Mo8-N4-C5=163.26 H128-Mo8-N4-C11= 42.06 N1-Mo8-N7-C6= 68.20 N1-Mo8-N7-C46=227.36 N4-Mo8-N7-C6=356.26 N4-Mo8-N7-C46=155.42 N9-Mo8-N7-C6=283.77 N9-Mo8-N7-C46= 82.93 C10-Mo8-N7-C6=299.67 C10-Mo8-N7-C46= 98.83 H75-Mo8-N7-C6=132.14 H75-Mo8-N7-C46=291.30 H95-Mo8-N7-C6=228.56 H95-Mo8-N7-C46= 27.72 N126-Mo8-N7-C6=183.18 N126-Mo8-N7-C46=342.34 H128-Mo8-N7-C6=197.91 H128-Mo8-N7-C46=357.08 C10-N9-Mo8-N1=258.43 C10-N9-Mo8-N4=322.04 C10-N9-Mo8-N7= 35.30 C10-N9-Mo8-H75=161.24 C10-N9-Mo8-H95= 87.68 C10-N9-Mo8-N126=137.27 C10-N9-Mo8-H128=152.46 C60-N9-Mo8-N1= 59.35 C60-N9-Mo8-N4=122.96 C60-N9-Mo8-N7=196.21 C60-N9-Mo8-C10=160.92 C60-N9-Mo8-H75=322.16 C60-N9-Mo8-H95=248.60 C60-N9-Mo8-N126=298.19 C60-N9-Mo8-H128=313.38 Mo8-C10-N9-C60=196.96 C11-C10-N9-Mo8= 50.99 C11-C10-N9-C60=247.95 H12-C10-N9-Mo8=292.36 H12-C10-N9-C60=129.33 H13-C10-N9-Mo8=174.11 H13-C10-N9-C60= 11.07 CMA Distance (Angstroems) --------------------------- R(CMA): 4.6803 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 296 : : # atomic orbitals 295 : : # shells 183 : : # electrons 312 : : 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 -173.4917186 -0.173492E+03 0.309E-04 1.60 0.0 T 2 -173.4917186 0.209664E-08 0.639E-04 1.60 13.8 T 3 -173.4917186 -0.296461E-08 0.903E-05 1.60 97.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8365615 -22.7640 ... ... ... ... 151 2.0000 -0.4558781 -12.4051 152 2.0000 -0.4450439 -12.1103 153 2.0000 -0.4414258 -12.0118 154 2.0000 -0.4363371 -11.8733 155 2.0000 -0.4217422 -11.4762 156 1.0000 -0.3782331 -10.2922 157 1.0000 -0.3602341 -9.8025 (HOMO) 158 -0.3012778 -8.1982 (LUMO) 159 -0.2933140 -7.9815 160 -0.2667314 -7.2581 161 -0.2631938 -7.1619 162 -0.2465167 -6.7081 ... ... ... 295 2.8786215 78.3313 ------------------------------------------------------------- HL-Gap 0.0589563 Eh 1.6043 eV Fermi-level -0.3653718 Eh -9.9423 eV transition dipole moment (au) for excitation: 156 157 X Y Z 0.1060 -0.0256 0.2086 total (au/Debye): 0.235 0.598 dE (eV) : 0.490 oscillator strength : 0.94033E-03 SCC (total) 0 d, 0 h, 0 min, 0.265 sec SCC setup ... 0 min, 0.004 sec ( 1.479%) Dispersion ... 0 min, 0.004 sec ( 1.542%) classical contributions ... 0 min, 0.001 sec ( 0.195%) integral evaluation ... 0 min, 0.018 sec ( 6.830%) iterations ... 0 min, 0.051 sec ( 19.132%) molecular gradient ... 0 min, 0.118 sec ( 44.297%) printout ... 0 min, 0.070 sec ( 26.511%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.494422836269 Eh :: :: total w/o Gsasa/hb -171.450980007311 Eh :: :: gradient norm 0.000461617735 Eh/a0 :: :: HOMO-LUMO gap 1.604282110435 eV :: ::.................................................:: :: SCC energy -173.491718566868 Eh :: :: -> isotropic ES 0.449807472958 Eh :: :: -> anisotropic ES -0.031420060834 Eh :: :: -> anisotropic XC 0.068520473608 Eh :: :: -> dispersion -0.172721975568 Eh :: :: -> Gsolv -0.253276251169 Eh :: :: -> Gelec -0.209833422211 Eh :: :: -> Gsasa -0.047966708829 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.986675685101 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00046 estimated CPU time 74.02 min estimated wall time 9.26 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -20.42 8.90 10.38 18.84 22.72 29.25 eigval : 31.43 34.61 35.78 40.14 44.96 47.60 eigval : 51.31 56.63 59.71 66.28 69.37 72.30 eigval : 76.00 80.11 81.06 89.61 94.36 95.93 eigval : 104.65 105.23 109.12 119.77 121.51 129.71 eigval : 140.40 142.41 150.58 156.87 160.09 165.21 eigval : 172.85 176.89 181.94 185.71 194.27 204.31 eigval : 206.75 212.83 215.46 216.96 217.09 225.98 eigval : 227.10 229.36 243.40 247.90 253.68 257.42 eigval : 265.20 281.88 284.33 292.14 296.03 297.17 eigval : 306.52 310.11 325.87 328.74 337.24 340.50 eigval : 346.62 356.89 369.30 374.12 382.06 384.91 eigval : 396.55 400.26 406.05 413.95 419.98 423.46 eigval : 430.60 432.20 453.58 457.01 462.44 466.45 eigval : 472.93 478.90 483.71 496.28 529.89 536.57 eigval : 544.74 551.99 556.02 561.10 570.75 576.30 eigval : 578.90 583.03 590.90 605.09 614.34 640.33 eigval : 645.36 666.56 683.82 687.31 691.21 701.52 eigval : 704.30 741.95 763.66 779.04 783.39 784.60 eigval : 792.91 793.33 798.08 802.26 806.98 832.24 eigval : 844.99 845.69 851.13 873.20 880.51 883.25 eigval : 890.71 895.00 896.99 897.87 904.26 906.87 eigval : 908.52 911.32 922.12 933.91 938.08 939.83 eigval : 942.31 949.34 955.03 961.57 964.78 966.65 eigval : 969.85 974.06 976.53 979.78 981.91 984.60 eigval : 984.84 997.17 998.99 1002.36 1005.94 1016.27 eigval : 1025.32 1031.89 1035.75 1046.80 1053.51 1066.08 eigval : 1071.75 1077.63 1081.79 1086.07 1087.30 1091.42 eigval : 1092.48 1093.01 1098.80 1100.36 1106.19 1109.94 eigval : 1112.44 1118.90 1120.53 1122.45 1124.82 1129.95 eigval : 1130.78 1135.21 1137.96 1140.15 1141.49 1142.04 eigval : 1145.21 1148.10 1151.66 1154.57 1155.35 1158.06 eigval : 1159.82 1161.77 1165.57 1166.72 1175.27 1182.03 eigval : 1183.55 1192.39 1194.41 1200.86 1203.28 1210.08 eigval : 1212.87 1217.81 1217.98 1223.49 1226.81 1227.14 eigval : 1228.69 1229.76 1230.29 1232.67 1240.04 1243.90 eigval : 1247.40 1251.00 1251.91 1252.35 1254.08 1256.20 eigval : 1259.44 1264.42 1268.21 1271.10 1284.14 1296.16 eigval : 1298.92 1301.45 1302.81 1307.17 1310.94 1316.54 eigval : 1319.15 1320.14 1321.48 1323.50 1325.87 1326.23 eigval : 1329.84 1334.10 1334.68 1336.05 1338.65 1339.20 eigval : 1340.16 1341.09 1342.40 1343.75 1344.93 1350.04 eigval : 1350.69 1351.15 1357.09 1357.73 1359.86 1366.21 eigval : 1382.17 1399.69 1403.69 1407.33 1408.07 1422.43 eigval : 1425.31 1431.73 1434.70 1439.05 1442.39 1449.41 eigval : 1458.29 1463.40 1465.42 1467.07 1467.45 1469.31 eigval : 1473.09 1475.52 1475.80 1477.05 1477.20 1478.68 eigval : 1480.81 1484.06 1484.43 1484.64 1485.33 1487.29 eigval : 1489.14 1492.33 1494.42 1496.77 1499.48 1501.68 eigval : 1503.25 1504.80 1509.72 1510.63 1511.62 1514.14 eigval : 1518.03 1694.34 1705.03 1726.81 2789.91 2814.58 eigval : 2821.89 2826.18 2827.99 2840.48 2847.39 2860.95 eigval : 2873.87 2875.33 2879.60 2908.87 2913.55 2915.30 eigval : 2919.23 2919.67 2921.18 2927.69 2933.26 2937.37 eigval : 2938.06 2938.49 2940.91 2944.24 2947.15 2948.52 eigval : 2959.99 2963.43 2966.52 2968.69 2968.98 2969.63 eigval : 2970.38 2972.20 2972.68 2974.49 2974.98 2979.96 eigval : 2980.26 2982.05 2984.43 2988.52 2991.52 2992.75 eigval : 2995.03 2997.03 2997.66 2998.48 2999.63 3001.06 eigval : 3001.76 3002.82 3003.98 3005.96 3006.89 3009.66 eigval : 3012.40 3012.90 3014.42 3017.83 3018.55 3020.18 eigval : 3028.80 3046.34 3046.83 3049.12 3050.61 3053.88 eigval : 3057.22 3057.49 3066.52 3392.32 3471.62 3505.49 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8365627 -22.7640 ... ... ... ... 145 2.0000 -0.4832396 -13.1496 146 2.0000 -0.4785449 -13.0219 147 2.0000 -0.4774723 -12.9927 148 2.0000 -0.4763937 -12.9633 149 2.0000 -0.4744952 -12.9117 150 2.0000 -0.4606735 -12.5356 151 2.0000 -0.4558801 -12.4051 152 2.0000 -0.4450454 -12.1103 153 2.0000 -0.4414276 -12.0119 154 2.0000 -0.4363388 -11.8734 155 2.0000 -0.4217437 -11.4762 156 1.0000 -0.3782345 -10.2923 157 1.0000 -0.3602355 -9.8025 (HOMO) 158 -0.3012793 -8.1982 (LUMO) 159 -0.2933153 -7.9815 160 -0.2667331 -7.2582 161 -0.2631955 -7.1619 162 -0.2465187 -6.7081 163 -0.2360300 -6.4227 164 -0.1421731 -3.8687 165 -0.1293077 -3.5186 166 -0.1069547 -2.9104 167 -0.0862598 -2.3472 168 -0.0782117 -2.1282 ... ... ... 295 2.8786203 78.3312 ------------------------------------------------------------- HL-Gap 0.0589562 Eh 1.6043 eV Fermi-level -0.3653733 Eh -9.9423 eV # Z covCN q C6AA α(0) 1 7 N 2.683 -0.345 28.864 7.979 2 6 C 3.816 0.008 20.430 6.433 3 6 C 3.851 -0.024 20.962 6.512 4 7 N 3.535 -0.074 22.661 7.070 5 6 C 3.853 -0.034 21.152 6.541 6 6 C 3.826 -0.001 20.582 6.456 7 7 N 2.684 -0.329 28.448 7.922 8 42 Mo 6.068 0.434 368.221 39.467 9 7 N 2.672 -0.365 29.414 8.055 10 6 C 3.922 0.009 20.368 6.414 11 6 C 3.794 -0.039 21.284 6.570 12 1 H 0.923 0.034 2.537 2.491 13 1 H 0.924 0.064 2.152 2.294 14 1 H 0.924 0.096 1.824 2.112 15 1 H 0.924 0.080 1.976 2.198 16 1 H 0.924 0.081 1.971 2.195 17 1 H 0.923 0.052 2.295 2.369 18 1 H 0.924 0.086 1.922 2.168 19 1 H 0.924 0.098 1.800 2.098 20 1 H 0.923 0.039 2.465 2.455 21 1 H 0.923 0.053 2.277 2.360 22 1 H 0.924 0.064 2.151 2.293 23 1 H 0.924 0.092 1.858 2.131 24 6 C 3.752 -0.114 22.735 6.800 25 6 C 3.799 -0.068 21.798 6.648 26 6 C 3.693 0.084 19.345 6.293 27 8 O 1.705 -0.364 20.156 6.061 28 6 C 2.649 0.413 20.046 7.325 29 8 O 0.857 -0.556 25.070 6.713 30 7 N 2.686 -0.387 30.011 8.136 31 6 C 3.807 -0.025 21.016 6.526 32 6 C 3.883 0.082 19.173 6.225 33 6 C 3.806 -0.085 22.111 6.694 34 6 C 3.803 -0.073 21.897 6.662 35 6 C 3.803 -0.069 21.825 6.651 36 6 C 3.802 -0.066 21.758 6.641 37 6 C 3.804 -0.069 21.817 6.650 38 6 C 3.753 -0.128 23.012 6.841 39 6 C 3.800 -0.072 21.879 6.660 40 6 C 3.692 0.079 19.433 6.308 41 8 O 1.708 -0.292 18.857 5.863 42 6 C 2.645 0.404 20.187 7.350 43 8 O 0.857 -0.568 25.348 6.750 44 7 N 2.687 -0.241 26.285 7.614 45 6 C 3.778 -0.059 21.659 6.630 46 6 C 3.892 0.082 19.171 6.224 47 6 C 3.807 -0.090 22.218 6.710 48 6 C 3.803 -0.074 21.904 6.663 49 6 C 3.803 -0.077 21.966 6.672 50 6 C 3.801 -0.069 21.828 6.652 51 6 C 3.805 -0.080 22.028 6.681 52 6 C 3.753 -0.125 22.964 6.833 53 6 C 3.799 -0.056 21.591 6.616 54 6 C 3.692 0.092 19.224 6.274 55 8 O 1.701 -0.399 20.811 6.159 56 6 C 2.665 0.412 20.061 7.328 57 8 O 0.857 -0.610 26.357 6.883 58 7 N 1.850 -0.506 34.570 8.714 59 6 C 3.771 0.065 19.524 6.297 60 6 C 3.854 0.090 19.058 6.209 61 6 C 3.804 -0.052 21.512 6.603 62 6 C 3.801 -0.062 21.698 6.632 63 6 C 3.803 -0.072 21.882 6.660 64 6 C 3.802 -0.068 21.802 6.648 65 6 C 3.807 -0.086 22.129 6.696 66 1 H 0.925 0.057 2.235 2.338 67 1 H 0.925 0.074 2.047 2.237 68 1 H 0.925 0.020 2.734 2.586 69 1 H 0.924 0.044 2.402 2.424 70 1 H 0.925 0.077 2.014 2.219 71 1 H 0.924 0.043 2.410 2.428 72 1 H 0.924 0.051 2.303 2.373 73 1 H 0.863 0.432 0.425 1.021 74 1 H 0.924 0.012 2.863 2.646 75 1 H 1.148 0.227 0.965 1.534 76 1 H 0.924 0.049 2.331 2.388 77 1 H 0.924 0.016 2.800 2.617 78 1 H 0.925 0.068 2.105 2.269 79 1 H 0.925 0.065 2.141 2.288 80 1 H 0.925 0.070 2.083 2.257 81 1 H 0.924 0.024 2.669 2.555 82 1 H 0.924 0.015 2.807 2.620 83 1 H 0.924 0.057 2.231 2.336 84 1 H 0.925 0.054 2.265 2.354 85 1 H 0.924 0.004 2.986 2.702 86 1 H 0.925 0.052 2.297 2.370 87 1 H 0.925 0.055 2.253 2.347 88 1 H 0.925 0.083 1.945 2.181 89 1 H 0.924 0.070 2.081 2.256 90 1 H 0.925 0.074 2.042 2.235 91 1 H 0.924 0.051 2.305 2.374 92 1 H 0.924 0.038 2.475 2.460 93 1 H 0.860 0.218 1.020 1.582 94 1 H 0.923 0.029 2.598 2.521 95 1 H 1.088 0.241 0.909 1.489 96 1 H 0.925 0.059 2.216 2.328 97 1 H 0.924 0.052 2.300 2.372 98 1 H 0.925 0.079 1.994 2.208 99 1 H 0.925 0.047 2.352 2.398 100 1 H 0.925 0.061 2.189 2.314 101 1 H 0.925 0.068 2.106 2.269 102 1 H 0.924 0.030 2.586 2.515 103 1 H 0.924 0.042 2.417 2.431 104 1 H 0.924 0.025 2.658 2.549 105 1 H 0.924 0.039 2.464 2.455 106 1 H 0.925 0.079 1.992 2.207 107 1 H 0.925 0.064 2.158 2.297 108 1 H 0.925 0.064 2.157 2.297 109 1 H 0.924 0.021 2.721 2.580 110 1 H 0.924 0.024 2.674 2.557 111 1 H 0.923 0.021 2.719 2.579 112 1 H 0.924 0.029 2.600 2.521 113 1 H 0.860 0.277 0.785 1.388 114 1 H 0.923 -0.005 3.142 2.772 115 1 H 0.923 -0.001 3.085 2.747 116 1 H 0.924 -0.009 3.220 2.806 117 1 H 0.924 0.020 2.734 2.586 118 1 H 0.924 0.025 2.659 2.550 119 1 H 0.924 0.035 2.512 2.479 120 1 H 0.925 0.063 2.161 2.299 121 1 H 0.925 0.053 2.286 2.365 122 1 H 0.924 0.042 2.419 2.432 123 1 H 0.924 0.072 2.064 2.247 124 1 H 0.924 0.043 2.414 2.430 125 1 H 0.924 0.035 2.516 2.480 126 7 N 3.254 -0.834 45.794 10.051 127 1 H 0.860 0.361 0.558 1.170 128 1 H 1.675 0.429 0.424 1.016 Mol. C6AA /au·bohr⁶ : 143362.695024 Mol. C8AA /au·bohr⁸ : 3517799.277504 Mol. α(0) /au : 571.481956 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 3.165 -- 2 C 1.006 32 C 0.981 8 Mo 0.952 2 6 C 3.985 -- 1 N 1.006 3 C 0.985 20 H 0.955 21 H 0.949 3 6 C 3.966 -- 2 C 0.985 4 N 0.972 23 H 0.960 22 H 0.951 4 7 N 3.531 -- 3 C 0.972 5 C 0.964 11 C 0.962 8 Mo 0.505 5 6 C 3.958 -- 6 C 0.990 4 N 0.964 19 H 0.957 18 H 0.940 6 6 C 3.976 -- 7 N 0.995 5 C 0.990 16 H 0.950 17 H 0.943 7 7 N 3.196 -- 8 Mo 1.008 6 C 0.995 46 C 0.979 8 42 Mo 5.146 -- 7 N 1.008 1 N 0.952 9 N 0.910 4 N 0.505 126 N 0.333 9 7 N 3.125 -- 10 C 1.009 60 C 0.986 8 Mo 0.910 10 6 C 3.984 -- 9 N 1.009 11 C 0.966 13 H 0.954 12 H 0.940 11 6 C 3.954 -- 10 C 0.966 4 N 0.962 15 H 0.962 14 H 0.959 12 1 H 0.996 -- 10 C 0.940 13 1 H 0.995 -- 10 C 0.954 14 1 H 0.990 -- 11 C 0.959 15 1 H 0.993 -- 11 C 0.962 16 1 H 0.991 -- 6 C 0.950 17 1 H 0.991 -- 6 C 0.943 18 1 H 0.992 -- 5 C 0.940 19 1 H 0.989 -- 5 C 0.957 20 1 H 0.995 -- 2 C 0.955 21 1 H 0.992 -- 2 C 0.949 22 1 H 0.996 -- 3 C 0.951 23 1 H 0.990 -- 3 C 0.960 24 6 C 3.992 -- 25 C 1.020 68 H 0.989 66 H 0.986 67 H 0.983 25 6 C 3.988 -- 24 C 1.020 26 C 0.998 69 H 0.976 70 H 0.970 26 6 C 3.908 -- 25 C 0.998 72 H 0.971 71 H 0.969 27 O 0.925 27 8 O 2.188 -- 28 C 1.039 26 C 0.925 29 O 0.117 28 6 C 3.932 -- 29 O 1.551 30 N 1.283 27 O 1.039 29 8 O 1.881 -- 28 C 1.551 30 N 0.163 27 O 0.117 30 7 N 3.305 -- 28 C 1.283 31 C 0.985 73 H 0.698 29 O 0.163 31 6 C 3.915 -- 30 N 0.985 74 H 0.966 32 C 0.956 75 H 0.813 32 6 C 3.972 -- 1 N 0.981 37 C 0.976 31 C 0.956 33 C 0.952 33 6 C 3.986 -- 34 C 1.006 77 H 0.968 76 H 0.956 32 C 0.952 34 6 C 3.990 -- 35 C 1.011 33 C 1.006 79 H 0.974 78 H 0.972 35 6 C 3.994 -- 34 C 1.011 36 C 1.001 81 H 0.979 80 H 0.976 36 6 C 3.992 -- 37 C 1.003 35 C 1.001 82 H 0.980 83 H 0.978 37 6 C 3.993 -- 36 C 1.003 32 C 0.976 85 H 0.974 84 H 0.971 38 6 C 3.986 -- 39 C 1.015 86 H 0.986 87 H 0.986 88 H 0.981 39 6 C 3.977 -- 38 C 1.015 40 C 0.998 89 H 0.974 90 H 0.973 40 6 C 3.887 -- 39 C 0.998 92 H 0.971 91 H 0.971 41 O 0.901 41 8 O 2.266 -- 42 C 1.127 40 C 0.901 43 O 0.126 42 6 C 3.942 -- 43 O 1.516 44 N 1.237 41 O 1.127 43 8 O 1.889 -- 42 C 1.516 44 N 0.153 41 O 0.126 44 7 N 3.398 -- 42 C 1.237 45 C 0.978 93 H 0.912 43 O 0.153 45 6 C 3.907 -- 44 N 0.978 94 H 0.953 46 C 0.948 95 H 0.834 46 6 C 3.967 -- 7 N 0.979 47 C 0.976 51 C 0.961 45 C 0.948 47 6 C 3.988 -- 48 C 1.007 46 C 0.976 97 H 0.969 96 H 0.967 48 6 C 3.991 -- 47 C 1.007 49 C 1.006 98 H 0.973 99 H 0.972 49 6 C 3.990 -- 48 C 1.006 50 C 1.003 100 H 0.979 101 H 0.977 50 6 C 3.991 -- 51 C 1.005 49 C 1.003 103 H 0.976 102 H 0.974 51 6 C 3.987 -- 50 C 1.005 46 C 0.961 105 H 0.960 104 H 0.951 52 6 C 3.983 -- 53 C 1.015 108 H 0.985 107 H 0.985 106 H 0.982 53 6 C 3.990 -- 52 C 1.015 54 C 1.000 109 H 0.979 110 H 0.977 54 6 C 3.937 -- 53 C 1.000 111 H 0.971 112 H 0.970 55 O 0.955 55 8 O 2.126 -- 54 C 0.955 56 C 0.944 56 6 C 3.916 -- 57 O 1.517 58 N 1.385 55 O 0.944 57 8 O 1.847 -- 56 C 1.517 58 N 0.185 58 7 N 2.954 -- 56 C 1.385 59 C 1.011 57 O 0.185 59 6 C 3.984 -- 58 N 1.011 114 H 0.963 115 H 0.943 60 C 0.942 60 6 C 3.972 -- 9 N 0.986 65 C 0.965 61 C 0.965 59 C 0.942 61 6 C 3.986 -- 62 C 1.006 117 H 0.973 116 H 0.966 60 C 0.965 62 6 C 3.990 -- 61 C 1.006 63 C 1.000 119 H 0.978 118 H 0.976 63 6 C 3.993 -- 64 C 1.009 62 C 1.000 121 H 0.980 120 H 0.978 64 6 C 3.992 -- 63 C 1.009 65 C 1.008 123 H 0.972 122 H 0.970 65 6 C 3.990 -- 64 C 1.008 125 H 0.973 124 H 0.967 60 C 0.965 66 1 H 0.997 -- 24 C 0.986 67 1 H 0.995 -- 24 C 0.983 68 1 H 1.000 -- 24 C 0.989 69 1 H 0.998 -- 25 C 0.976 70 1 H 0.994 -- 25 C 0.970 71 1 H 0.998 -- 26 C 0.969 72 1 H 0.997 -- 26 C 0.971 73 1 H 0.812 -- 30 N 0.698 74 1 H 0.998 -- 31 C 0.966 75 1 H 0.950 -- 31 C 0.813 76 1 H 0.997 -- 33 C 0.956 77 1 H 0.999 -- 33 C 0.968 78 1 H 0.994 -- 34 C 0.972 79 1 H 0.995 -- 34 C 0.974 80 1 H 0.995 -- 35 C 0.976 81 1 H 0.999 -- 35 C 0.979 82 1 H 1.000 -- 36 C 0.980 83 1 H 0.996 -- 36 C 0.978 84 1 H 0.997 -- 37 C 0.971 85 1 H 1.000 -- 37 C 0.974 86 1 H 0.997 -- 38 C 0.986 87 1 H 0.997 -- 38 C 0.986 88 1 H 0.993 -- 38 C 0.981 89 1 H 0.995 -- 39 C 0.974 90 1 H 0.995 -- 39 C 0.973 91 1 H 0.997 -- 40 C 0.971 92 1 H 0.998 -- 40 C 0.971 93 1 H 0.951 -- 44 N 0.912 94 1 H 0.998 -- 45 C 0.953 95 1 H 0.942 -- 45 C 0.834 96 1 H 0.996 -- 47 C 0.967 97 1 H 0.997 -- 47 C 0.969 98 1 H 0.993 -- 48 C 0.973 99 1 H 0.998 -- 48 C 0.972 100 1 H 0.996 -- 49 C 0.979 101 1 H 0.995 -- 49 C 0.977 102 1 H 0.998 -- 50 C 0.974 103 1 H 0.997 -- 50 C 0.976 104 1 H 0.999 -- 51 C 0.951 105 1 H 0.998 -- 51 C 0.960 106 1 H 0.993 -- 52 C 0.982 107 1 H 0.996 -- 52 C 0.985 108 1 H 0.996 -- 52 C 0.985 109 1 H 1.000 -- 53 C 0.979 110 1 H 0.999 -- 53 C 0.977 111 1 H 0.999 -- 54 C 0.971 112 1 H 0.999 -- 54 C 0.970 113 1 H 0.922 -- 126 N 0.860 114 1 H 1.000 -- 59 C 0.963 115 1 H 0.999 -- 59 C 0.943 116 1 H 1.000 -- 61 C 0.966 117 1 H 0.999 -- 61 C 0.973 118 1 H 0.999 -- 62 C 0.976 119 1 H 0.998 -- 62 C 0.978 120 1 H 0.996 -- 63 C 0.978 121 1 H 0.997 -- 63 C 0.980 122 1 H 0.998 -- 64 C 0.970 123 1 H 0.994 -- 64 C 0.972 124 1 H 0.998 -- 65 C 0.967 125 1 H 0.998 -- 65 C 0.973 126 7 N 2.890 -- 113 H 0.860 127 H 0.819 128 H 0.668 8 Mo 0.333 127 1 H 0.867 -- 126 N 0.819 128 1 H 0.814 -- 126 N 0.668 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.342 -7.381 -3.003 full: -2.663 -6.894 -1.998 19.458 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 37.430 98.963 87.744 -43.377 -40.496 -125.173 q+dip: 24.001 90.490 78.305 -47.900 -48.107 -102.306 full: 23.369 89.621 79.204 -47.951 -47.068 -102.573 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 847.0161593 center of mass at/Å : -4.0678848 -2.8680049 4.3952048 moments of inertia/u·Å² : 0.1015274E+05 0.1075211E+05 0.1273650E+05 rotational constants/cm⁻¹ : 0.1660401E-02 0.1567845E-02 0.1323568E-02 * 123 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4500084 2 6 C 3 6 C 1.5300360 3 6 C 4 7 N 1.4654598 4 7 N 5 6 C 1.4665272 5 6 C 6 6 C 1.5250240 6 6 C 7 7 N 1.4540523 1 7 N 8 42 Mo 2.0073865 (max) 7 7 N 8 42 Mo 2.0024679 8 42 Mo 9 7 N 2.0068801 9 7 N 10 6 C 1.4467972 4 7 N 11 6 C 1.4774911 10 6 C 11 6 C 1.5473307 10 6 C 12 1 H 1.1004863 10 6 C 13 1 H 1.0912008 11 6 C 14 1 H 1.0922980 11 6 C 15 1 H 1.0922579 6 6 C 16 1 H 1.0958833 6 6 C 17 1 H 1.1017130 5 6 C 18 1 H 1.0906412 5 6 C 19 1 H 1.0967200 2 6 C 20 1 H 1.1013739 2 6 C 21 1 H 1.1014453 3 6 C 22 1 H 1.0946377 3 6 C 23 1 H 1.0976165 24 6 C 25 6 C 1.5245326 25 6 C 26 6 C 1.5285449 26 6 C 27 8 O 1.4364687 27 8 O 28 6 C 1.3631074 28 6 C 29 8 O 1.2242828 28 6 C 30 7 N 1.3301460 30 7 N 31 6 C 1.4392165 1 7 N 32 6 C 1.4607997 31 6 C 32 6 C 1.5356041 33 6 C 34 6 C 1.5294021 34 6 C 35 6 C 1.5236599 35 6 C 36 6 C 1.5375984 32 6 C 37 6 C 1.5397106 36 6 C 37 6 C 1.5328347 38 6 C 39 6 C 1.5246691 39 6 C 40 6 C 1.5230782 40 6 C 41 8 O 1.4442454 41 8 O 42 6 C 1.3285975 42 6 C 43 8 O 1.2275442 42 6 C 44 7 N 1.3455140 44 7 N 45 6 C 1.4419436 7 7 N 46 6 C 1.4645225 47 6 C 48 6 C 1.5276217 48 6 C 49 6 C 1.5318449 49 6 C 50 6 C 1.5342702 50 6 C 51 6 C 1.5287319 52 6 C 53 6 C 1.5240309 53 6 C 54 6 C 1.5262466 54 6 C 55 8 O 1.4201017 56 6 C 57 8 O 1.2329334 56 6 C 58 7 N 1.3170478 9 7 N 60 6 C 1.4628384 61 6 C 62 6 C 1.5266184 62 6 C 63 6 C 1.5384695 63 6 C 64 6 C 1.5280797 64 6 C 65 6 C 1.5276485 24 6 C 66 1 H 1.0868336 24 6 C 67 1 H 1.0857323 24 6 C 68 1 H 1.0893372 25 6 C 69 1 H 1.0924828 25 6 C 70 1 H 1.0898571 26 6 C 71 1 H 1.0953672 26 6 C 72 1 H 1.0924773 30 7 N 73 1 H 1.0299565 31 6 C 74 1 H 1.0938961 31 6 C 75 1 H 1.0981666 33 6 C 76 1 H 1.0914885 33 6 C 77 1 H 1.0944458 34 6 C 78 1 H 1.0900302 34 6 C 79 1 H 1.0894073 35 6 C 80 1 H 1.0886742 35 6 C 81 1 H 1.0923009 36 6 C 82 1 H 1.0912320 36 6 C 83 1 H 1.0903429 37 6 C 84 1 H 1.0891894 37 6 C 85 1 H 1.0945055 38 6 C 86 1 H 1.0867851 38 6 C 87 1 H 1.0866079 38 6 C 88 1 H 1.0851877 39 6 C 89 1 H 1.0903139 39 6 C 90 1 H 1.0901048 40 6 C 91 1 H 1.0953061 40 6 C 92 1 H 1.0960850 44 7 N 93 1 H 1.0103805 45 6 C 94 1 H 1.1012993 45 6 C 95 1 H 1.0983818 47 6 C 96 1 H 1.0877763 47 6 C 97 1 H 1.0915455 48 6 C 98 1 H 1.0887913 48 6 C 99 1 H 1.0894147 49 6 C 100 1 H 1.0890554 49 6 C 101 1 H 1.0892006 50 6 C 102 1 H 1.0906632 50 6 C 103 1 H 1.0911184 51 6 C 104 1 H 1.0921387 51 6 C 105 1 H 1.0948498 52 6 C 106 1 H 1.0856565 52 6 C 107 1 H 1.0861324 52 6 C 108 1 H 1.0863935 53 6 C 109 1 H 1.0940160 53 6 C 110 1 H 1.0936705 54 6 C 111 1 H 1.0993697 54 6 C 112 1 H 1.0969695 59 6 C 114 1 H 1.0993932 59 6 C 115 1 H 1.1046355 61 6 C 116 1 H 1.0963154 61 6 C 117 1 H 1.0951112 62 6 C 118 1 H 1.0921124 62 6 C 119 1 H 1.0915424 63 6 C 120 1 H 1.0896117 63 6 C 121 1 H 1.0899599 64 6 C 122 1 H 1.0905314 64 6 C 123 1 H 1.0902867 65 6 C 124 1 H 1.0904197 65 6 C 125 1 H 1.0916930 113 1 H 126 7 N 1.0074845 (min) 126 7 N 127 1 H 1.0104075 8 42 Mo 128 1 H 1.8865538 126 7 N 128 1 H 1.0485285 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0926158 1.1046355 1.0851877 6 C 6 C 23 1.5302429 1.5473307 1.5230782 1 H 7 N 5 1.0213515 1.0485285 1.0074845 6 C 7 N 14 1.4301689 1.4774911 1.3170478 6 C 8 O 8 1.3346601 1.4442454 1.2242828 1 H 42 Mo 1 1.8865538 1.8865538 1.8865538 7 N 42 Mo 3 2.0055782 2.0073865 2.0024679 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -20.42 8.90 10.38 18.84 22.72 29.25 eigval : 31.43 34.61 35.78 40.14 44.96 47.60 eigval : 51.31 56.63 59.71 66.28 69.37 72.30 eigval : 76.00 80.11 81.06 89.61 94.36 95.93 eigval : 104.65 105.23 109.12 119.77 121.51 129.71 eigval : 140.40 142.41 150.58 156.87 160.09 165.21 eigval : 172.85 176.89 181.94 185.71 194.27 204.31 eigval : 206.75 212.83 215.46 216.96 217.09 225.98 eigval : 227.10 229.36 243.40 247.90 253.68 257.42 eigval : 265.20 281.88 284.33 292.14 296.03 297.17 eigval : 306.52 310.11 325.87 328.74 337.24 340.50 eigval : 346.62 356.89 369.30 374.12 382.06 384.91 eigval : 396.55 400.26 406.05 413.95 419.98 423.46 eigval : 430.60 432.20 453.58 457.01 462.44 466.45 eigval : 472.93 478.90 483.71 496.28 529.89 536.57 eigval : 544.74 551.99 556.02 561.10 570.75 576.30 eigval : 578.90 583.03 590.90 605.09 614.34 640.33 eigval : 645.36 666.56 683.82 687.31 691.21 701.52 eigval : 704.30 741.95 763.66 779.04 783.39 784.60 eigval : 792.91 793.33 798.08 802.26 806.98 832.24 eigval : 844.99 845.69 851.13 873.20 880.51 883.25 eigval : 890.71 895.00 896.99 897.87 904.26 906.87 eigval : 908.52 911.32 922.12 933.91 938.08 939.83 eigval : 942.31 949.34 955.03 961.57 964.78 966.65 eigval : 969.85 974.06 976.53 979.78 981.91 984.60 eigval : 984.84 997.17 998.99 1002.36 1005.94 1016.27 eigval : 1025.32 1031.89 1035.75 1046.80 1053.51 1066.08 eigval : 1071.75 1077.63 1081.79 1086.07 1087.30 1091.42 eigval : 1092.48 1093.01 1098.80 1100.36 1106.19 1109.94 eigval : 1112.44 1118.90 1120.53 1122.45 1124.82 1129.95 eigval : 1130.78 1135.21 1137.96 1140.15 1141.49 1142.04 eigval : 1145.21 1148.10 1151.66 1154.57 1155.35 1158.06 eigval : 1159.82 1161.77 1165.57 1166.72 1175.27 1182.03 eigval : 1183.55 1192.39 1194.41 1200.86 1203.28 1210.08 eigval : 1212.87 1217.81 1217.98 1223.49 1226.81 1227.14 eigval : 1228.69 1229.76 1230.29 1232.67 1240.04 1243.90 eigval : 1247.40 1251.00 1251.91 1252.35 1254.08 1256.20 eigval : 1259.44 1264.42 1268.21 1271.10 1284.14 1296.16 eigval : 1298.92 1301.45 1302.81 1307.17 1310.94 1316.54 eigval : 1319.15 1320.14 1321.48 1323.50 1325.87 1326.23 eigval : 1329.84 1334.10 1334.68 1336.05 1338.65 1339.20 eigval : 1340.16 1341.09 1342.40 1343.75 1344.93 1350.04 eigval : 1350.69 1351.15 1357.09 1357.73 1359.86 1366.21 eigval : 1382.17 1399.69 1403.69 1407.33 1408.07 1422.43 eigval : 1425.31 1431.73 1434.70 1439.05 1442.39 1449.41 eigval : 1458.29 1463.40 1465.42 1467.07 1467.45 1469.31 eigval : 1473.09 1475.52 1475.80 1477.05 1477.20 1478.68 eigval : 1480.81 1484.06 1484.43 1484.64 1485.33 1487.29 eigval : 1489.14 1492.33 1494.42 1496.77 1499.48 1501.68 eigval : 1503.25 1504.80 1509.72 1510.63 1511.62 1514.14 eigval : 1518.03 1694.34 1705.03 1726.81 2789.91 2814.58 eigval : 2821.89 2826.18 2827.99 2840.48 2847.39 2860.95 eigval : 2873.87 2875.33 2879.60 2908.87 2913.55 2915.30 eigval : 2919.23 2919.67 2921.18 2927.69 2933.26 2937.37 eigval : 2938.06 2938.49 2940.91 2944.24 2947.15 2948.52 eigval : 2959.99 2963.43 2966.52 2968.69 2968.98 2969.63 eigval : 2970.38 2972.20 2972.68 2974.49 2974.98 2979.96 eigval : 2980.26 2982.05 2984.43 2988.52 2991.52 2992.75 eigval : 2995.03 2997.03 2997.66 2998.48 2999.63 3001.06 eigval : 3001.76 3002.82 3003.98 3005.96 3006.89 3009.66 eigval : 3012.40 3012.90 3014.42 3017.83 3018.55 3020.18 eigval : 3028.80 3046.34 3046.83 3049.12 3050.61 3053.88 eigval : 3057.22 3057.49 3066.52 3392.32 3471.62 3505.49 reduced masses (amu) 1: 21.28 2: 14.93 3: 16.82 4: 12.92 5: 12.96 6: 21.44 7: 7.48 8: 10.96 9: 13.45 10: 11.19 11: 9.94 12: 11.11 13: 10.65 14: 11.40 15: 11.17 16: 11.79 17: 11.88 18: 11.29 19: 14.68 20: 11.41 21: 13.47 22: 11.19 23: 13.05 24: 10.19 25: 11.96 26: 14.71 27: 7.74 28: 12.98 29: 10.02 30: 12.19 31: 12.62 32: 12.51 33: 18.75 34: 11.20 35: 13.10 36: 11.28 37: 11.89 38: 15.53 39: 16.84 40: 10.55 41: 11.09 42: 13.72 43: 15.30 44: 22.52 45: 25.46 46: 16.64 47: 17.17 48: 11.85 49: 28.44 50: 5.18 51: 13.09 52: 2.04 53: 14.89 54: 3.34 55: 12.00 56: 13.96 57: 13.53 58: 17.87 59: 10.60 60: 11.36 61: 13.41 62: 12.95 63: 16.86 64: 10.79 65: 13.19 66: 10.36 67: 16.80 68: 15.30 69: 9.17 70: 9.81 71: 15.49 72: 10.91 73: 11.96 74: 13.87 75: 10.26 76: 10.08 77: 9.70 78: 11.71 79: 11.29 80: 10.86 81: 10.40 82: 10.67 83: 9.70 84: 9.53 85: 10.25 86: 9.03 87: 9.18 88: 9.42 89: 9.45 90: 9.70 91: 9.09 92: 7.54 93: 10.39 94: 11.14 95: 7.13 96: 7.32 97: 9.16 98: 8.60 99: 9.01 100: 9.69 101: 5.67 102: 9.30 103: 8.47 104: 9.32 105: 9.07 106: 9.24 107: 7.88 108: 8.34 109: 8.29 110: 11.94 111: 12.43 112: 12.40 113: 13.03 114: 11.84 115: 12.36 116: 9.26 117: 9.50 118: 8.56 119: 1.93 120: 1.93 121: 4.35 122: 3.83 123: 4.53 124: 6.24 125: 4.53 126: 6.50 127: 5.56 128: 6.04 129: 6.28 130: 6.92 131: 8.62 132: 6.12 133: 2.62 134: 7.18 135: 2.59 136: 8.01 137: 6.22 138: 8.15 139: 7.91 140: 7.26 141: 6.13 142: 8.28 143: 6.51 144: 5.90 145: 8.65 146: 8.07 147: 8.03 148: 7.92 149: 7.93 150: 6.80 151: 7.87 152: 7.12 153: 7.62 154: 7.64 155: 7.77 156: 8.50 157: 9.21 158: 7.76 159: 6.19 160: 8.38 161: 9.43 162: 6.87 163: 8.05 164: 11.33 165: 8.61 166: 7.73 167: 10.34 168: 10.96 169: 8.07 170: 8.82 171: 9.29 172: 7.73 173: 8.84 174: 7.44 175: 7.04 176: 8.48 177: 7.00 178: 7.14 179: 8.00 180: 8.72 181: 7.89 182: 9.78 183: 8.29 184: 7.19 185: 7.81 186: 8.70 187: 7.84 188: 9.36 189: 6.24 190: 5.54 191: 6.49 192: 6.44 193: 7.32 194: 8.38 195: 8.01 196: 5.40 197: 6.47 198: 8.93 199: 7.95 200: 8.90 201: 6.29 202: 7.58 203: 6.44 204: 7.24 205: 4.42 206: 6.77 207: 3.88 208: 4.38 209: 4.17 210: 4.38 211: 4.43 212: 4.76 213: 3.92 214: 3.98 215: 4.27 216: 4.29 217: 4.54 218: 3.41 219: 4.97 220: 3.46 221: 4.11 222: 3.21 223: 2.88 224: 3.74 225: 1.96 226: 3.14 227: 3.24 228: 3.28 229: 5.33 230: 1.82 231: 5.76 232: 7.65 233: 3.78 234: 3.68 235: 3.44 236: 3.35 237: 4.00 238: 3.92 239: 6.57 240: 4.58 241: 3.82 242: 3.88 243: 3.67 244: 3.51 245: 4.18 246: 4.02 247: 4.48 248: 4.17 249: 4.33 250: 4.52 251: 4.11 252: 4.35 253: 4.09 254: 4.52 255: 4.58 256: 3.99 257: 3.65 258: 4.44 259: 4.89 260: 4.03 261: 3.96 262: 3.79 263: 4.87 264: 3.27 265: 2.49 266: 5.04 267: 3.17 268: 3.14 269: 3.11 270: 4.67 271: 4.23 272: 5.91 273: 4.90 274: 2.03 275: 2.22 276: 1.98 277: 1.89 278: 2.72 279: 1.96 280: 1.89 281: 2.03 282: 1.96 283: 1.87 284: 1.90 285: 1.89 286: 1.86 287: 1.87 288: 1.54 289: 1.51 290: 1.93 291: 1.57 292: 1.87 293: 1.52 294: 1.89 295: 1.63 296: 1.89 297: 1.80 298: 1.89 299: 1.59 300: 1.84 301: 1.97 302: 1.83 303: 1.91 304: 1.92 305: 1.85 306: 1.84 307: 1.92 308: 13.00 309: 12.92 310: 12.96 311: 1.74 312: 1.77 313: 1.96 314: 1.77 315: 1.66 316: 1.68 317: 1.66 318: 1.44 319: 1.66 320: 1.87 321: 1.88 322: 1.74 323: 1.94 324: 1.65 325: 1.54 326: 1.69 327: 1.95 328: 1.72 329: 1.85 330: 1.75 331: 1.56 332: 1.76 333: 1.82 334: 1.79 335: 1.49 336: 1.96 337: 1.73 338: 1.94 339: 1.81 340: 1.59 341: 1.68 342: 1.62 343: 1.83 344: 1.90 345: 1.87 346: 1.75 347: 1.79 348: 1.81 349: 1.86 350: 1.93 351: 1.69 352: 1.90 353: 1.72 354: 1.56 355: 1.53 356: 1.64 357: 1.80 358: 1.93 359: 1.99 360: 1.64 361: 1.88 362: 1.67 363: 1.54 364: 1.66 365: 1.50 366: 1.53 367: 1.64 368: 1.94 369: 1.60 370: 1.78 371: 1.68 372: 1.54 373: 1.65 374: 1.66 375: 1.94 376: 1.80 377: 1.53 378: 1.64 379: 1.74 380: 1.74 381: 1.71 382: 1.84 383: 1.94 384: 1.61 IR intensities (km·mol⁻¹) 1: 0.02 2: 1.12 3: 0.09 4: 1.70 5: 0.19 6: 0.11 7: 0.09 8: 0.46 9: 1.74 10: 1.03 11: 0.51 12: 1.41 13: 2.37 14: 1.44 15: 2.03 16: 1.61 17: 0.14 18: 1.92 19: 4.93 20: 0.53 21: 2.14 22: 0.96 23: 3.81 24: 5.10 25: 2.72 26: 4.90 27: 0.59 28: 1.23 29: 1.06 30: 2.77 31: 2.64 32: 7.68 33: 9.30 34: 1.41 35: 0.39 36: 11.24 37: 5.21 38: 2.35 39: 6.82 40: 0.34 41: 5.39 42: 10.71 43: 9.12 44: 10.68 45: 17.67 46: 4.79 47: 0.77 48: 2.99 49: 17.93 50: 0.50 51: 9.44 52: 0.22 53: 8.17 54: 0.27 55: 2.54 56: 1.84 57: 3.32 58: 34.74 59: 8.20 60: 4.12 61: 13.15 62: 4.36 63: 1.24 64: 3.40 65: 53.48 66: 8.58 67: 11.98 68: 24.53 69: 21.81 70: 2.55 71: 37.56 72: 16.02 73: 56.09 74: 15.47 75: 16.77 76: 61.42 77: 3.79 78: 4.52 79: 23.75 80: 23.06 81: 4.43 82: 11.83 83: 7.24 84: 3.54 85: 3.66 86: 3.81 87: 14.60 88: 5.73 89: 7.72 90: 3.66 91: 0.83 92: 27.34 93: 17.18 94: 3.04 95: 62.52 96: 86.54 97: 34.11 98: 11.93 99: 11.48 100: 6.13 101: 51.29 102: 46.39 103: 26.39 104: 3.05 105: 24.49 106: 6.87 107:102.73 108: 21.66 109: 16.95 110: 29.41 111: 44.57 112: 51.53 113: 21.30 114: 19.54 115: 60.79 116: 26.25 117: 18.40 118: 7.56 119: 4.16 120: 4.08 121: 9.78 122: 3.44 123: 18.34 124: 17.65 125: 9.69 126: 5.78 127: 22.22 128: 27.94 129: 15.00 130: 12.75 131:103.12 132: 29.71 133: 5.62 134: 11.35 135: 10.13 136: 10.16 137: 38.16 138: 7.68 139: 32.91 140: 34.49 141: 59.25 142: 61.02 143: 13.98 144: 5.77 145: 72.79 146: 16.99 147: 1.51 148: 1.95 149: 29.30 150: 18.29 151: 34.46 152: 26.77 153: 36.62 154: 15.07 155: 78.16 156: 40.70 157: 23.09 158: 6.41 159: 8.17 160: 8.11 161:152.29 162: 24.95 163: 32.65 164: 68.51 165: 64.20 166: 10.58 167:116.57 168:138.11 169: 29.83 170: 58.82 171: 12.35 172: 12.70 173: 8.08 174: 37.75 175: 67.98 176: 15.07 177: 62.48 178:149.65 179: 37.19 180: 16.87 181: 2.60 182: 11.71 183:146.23 184: 1.46 185: 33.04 186: 22.46 187: 5.45 188:188.01 189: 11.13 190: 21.29 191: 21.52 192: 18.72 193: 47.44 194: 5.40 195: 57.86 196: 5.21 197: 3.79 198: 5.76 199: 52.61 200: 12.88 201: 43.74 202: 3.70 203: 13.93 204: 1.32 205: 11.39 206:474.39 207: 24.96 208: 7.63 209: 31.66 210: 31.94 211: 14.93 212: 1.15 213: 8.46 214: 6.16 215: 5.79 216: 5.55 217: 7.18 218: 2.03 219: 81.86 220: 13.89 221: 21.38 222: 16.33 223: 3.32 224: 9.82 225: 4.08 226: 6.95 227: 20.75 228: 8.50 229: 12.66 230: 3.46 231: 22.06 232:241.71 233: 2.87 234: 12.04 235: 17.29 236: 4.88 237: 6.58 238: 15.42 239:131.82 240: 17.64 241: 33.50 242: 5.50 243: 6.51 244: 17.46 245: 18.27 246: 14.85 247: 43.90 248: 4.30 249: 1.57 250: 4.68 251: 7.11 252: 7.04 253: 22.55 254: 11.29 255: 7.08 256: 9.72 257: 6.98 258: 1.57 259: 2.01 260: 5.18 261: 6.85 262: 2.09 263: 14.18 264: 3.77 265:147.88 266:156.35 267: 9.82 268: 22.30 269: 6.72 270:125.74 271:779.56 272:537.07 273:149.41 274: 18.23 275: 30.41 276: 4.39 277: 9.73 278:197.06 279: 2.71 280: 8.38 281: 48.95 282: 15.58 283: 15.28 284: 4.18 285: 0.13 286: 0.94 287: 1.06 288: 7.62 289: 10.39 290: 5.34 291: 3.16 292: 2.96 293: 12.04 294: 5.10 295: 3.44 296: 1.52 297: 2.26 298: 1.08 299: 1.04 300: 5.29 301: 2.24 302: 0.69 303: 3.31 304: 1.31 305: 3.88 306: 3.94 307: 0.83 308:****** 309:726.16 310:****** 311:153.10 312: 95.41 313: 34.10 314: 24.13 315: 44.33 316: 41.61 317:122.31 318:126.79 319:169.03 320: 9.23 321: 63.96 322: 24.71 323: 42.78 324: 12.02 325: 90.65 326: 12.00 327:126.53 328: 45.15 329: 82.69 330: 18.00 331: 31.19 332: 18.25 333:562.65 334:116.44 335: 70.75 336: 80.91 337: 17.11 338: 10.07 339: 46.59 340: 8.75 341: 93.55 342: 36.29 343: 88.71 344: 49.62 345:537.02 346: 49.50 347:265.75 348: 83.62 349: 63.63 350: 36.40 351: 22.28 352: 27.99 353: 1.36 354: 27.58 355: 24.98 356: 61.07 357: 5.59 358: 22.51 359: 20.56 360: 67.65 361:116.19 362: 4.88 363: 55.92 364: 25.57 365: 17.87 366: 56.71 367:120.31 368: 86.34 369: 14.16 370: 75.51 371: 50.40 372: 48.09 373: 47.51 374: 34.71 375: 41.92 376: 29.62 377: 31.56 378: 25.00 379: 19.72 380: 15.65 381: 11.59 382: 58.02 383:352.91 384:340.99 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 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300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 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 377 : : # imaginary freq. 1 : : 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 8.90 -2.45722 ( 0.10%) -1.56766 ( 99.90%) -1.56855 2 10.38 -2.36649 ( 0.19%) -1.52229 ( 99.81%) -1.52385 3 18.84 -2.01350 ( 1.97%) -1.34574 ( 98.03%) -1.35893 4 22.72 -1.90250 ( 4.09%) -1.29020 ( 95.91%) -1.31524 5 29.25 -1.75296 ( 10.49%) -1.21534 ( 89.51%) -1.27172 6 31.43 -1.71054 ( 13.50%) -1.19409 ( 86.50%) -1.26382 7 34.61 -1.65350 ( 18.67%) -1.16551 ( 81.33%) -1.25663 8 35.78 -1.63383 ( 20.78%) -1.15565 ( 79.22%) -1.25501 9 40.14 -1.56589 ( 29.35%) -1.12159 ( 70.65%) -1.25200 10 44.96 -1.49901 ( 39.53%) -1.08803 ( 60.47%) -1.25048 11 47.60 -1.46531 ( 45.10%) -1.07111 ( 54.90%) -1.24888 12 51.31 -1.42106 ( 52.58%) -1.04888 ( 47.42%) -1.24459 13 56.63 -1.36290 ( 62.21%) -1.01964 ( 37.79%) -1.23317 14 59.71 -1.33178 ( 67.03%) -1.00398 ( 32.97%) -1.22372 15 66.28 -1.27037 ( 75.54%) -0.97304 ( 24.46%) -1.19764 16 69.37 -1.24361 ( 78.75%) -0.95953 ( 21.25%) -1.18324 17 72.30 -1.21938 ( 81.38%) -0.94731 ( 18.62%) -1.16873 18 76.00 -1.19010 ( 84.22%) -0.93251 ( 15.78%) -1.14946 19 80.11 -1.15922 ( 86.83%) -0.91688 ( 13.17%) -1.12730 20 81.06 -1.15235 ( 87.36%) -0.91340 ( 12.64%) -1.12213 21 89.61 -1.09380 ( 91.16%) -0.88372 ( 8.84%) -1.07524 22 94.36 -1.06370 ( 92.69%) -0.86842 ( 7.31%) -1.04943 23 95.93 -1.05405 ( 93.13%) -0.86351 ( 6.87%) -1.04096 24 104.65 -1.00350 ( 95.05%) -0.83774 ( 4.95%) -0.99529 25 105.23 -1.00031 ( 95.15%) -0.83611 ( 4.85%) -0.99235 26 109.12 -0.97926 ( 95.78%) -0.82534 ( 4.22%) -0.97276 27 119.77 -0.92546 ( 97.05%) -0.79775 ( 2.95%) -0.92170 28 121.51 -0.91718 ( 97.21%) -0.79349 ( 2.79%) -0.91373 29 129.71 -0.87963 ( 97.84%) -0.77414 ( 2.16%) -0.87735 30 140.40 -0.83435 ( 98.42%) -0.75069 ( 1.58%) -0.83303 31 142.41 -0.82626 ( 98.50%) -0.74648 ( 1.50%) -0.82507 32 150.58 -0.79452 ( 98.80%) -0.72994 ( 1.20%) -0.79374 33 156.87 -0.77138 ( 98.98%) -0.71783 ( 1.02%) -0.77083 34 160.09 -0.75989 ( 99.06%) -0.71180 ( 0.94%) -0.75944 35 165.21 -0.74219 ( 99.17%) -0.70249 ( 0.83%) -0.74186 36 172.85 -0.71682 ( 99.30%) -0.68908 ( 0.70%) -0.71662 37 176.89 -0.70394 ( 99.37%) -0.68225 ( 0.63%) -0.70380 38 181.94 -0.68826 ( 99.43%) -0.67391 ( 0.57%) -0.68818 39 185.71 -0.67687 ( 99.48%) -0.66783 ( 0.52%) -0.67682 40 194.27 -0.65196 ( 99.56%) -0.65448 ( 0.44%) -0.65197 41 204.31 -0.62431 ( 99.64%) -0.63955 ( 0.36%) -0.62436 42 206.75 -0.61783 ( 99.66%) -0.63604 ( 0.34%) -0.61789 43 212.83 -0.60204 ( 99.70%) -0.62745 ( 0.30%) -0.60211 44 215.46 -0.59539 ( 99.71%) -0.62382 ( 0.29%) -0.59547 45 216.96 -0.59162 ( 99.72%) -0.62175 ( 0.28%) -0.59170 46 217.09 -0.59129 ( 99.72%) -0.62158 ( 0.28%) -0.59138 47 225.98 -0.56965 ( 99.76%) -0.60969 ( 0.24%) -0.56975 48 227.10 -0.56701 ( 99.77%) -0.60823 ( 0.23%) -0.56711 49 229.36 -0.56169 ( 99.77%) -0.60529 ( 0.23%) -0.56179 50 243.40 -0.53008 ( 99.82%) -0.58769 ( 0.18%) -0.53019 51 247.90 -0.52041 ( 99.83%) -0.58227 ( 0.17%) -0.52051 52 253.68 -0.50831 ( 99.85%) -0.57544 ( 0.15%) -0.50841 53 257.42 -0.50066 ( 99.86%) -0.57111 ( 0.14%) -0.50076 54 265.20 -0.48518 ( 99.87%) -0.56228 ( 0.13%) -0.48527 55 281.88 -0.45384 ( 99.90%) -0.54421 ( 0.10%) -0.45393 56 284.33 -0.44945 ( 99.90%) -0.54165 ( 0.10%) -0.44954 57 292.14 -0.43575 ( 99.91%) -0.53362 ( 0.09%) -0.43584 58 296.03 -0.42912 ( 99.92%) -0.52970 ( 0.08%) -0.42920 59 297.17 -0.42718 ( 99.92%) -0.52856 ( 0.08%) -0.42726 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.456E+28 35202.458 209.989 223.713 ROT 0.901E+08 888.752 2.981 39.380 INT 0.410E+36 36091.211 212.970 263.093 TR 0.239E+29 1481.254 4.968 46.066 TOT 37572.4647 217.9381 309.1587 1293.5200 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.598755E-01 0.117115E+01 0.146891E+00 0.102425E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -170.470168444012 Eh :: ::.................................................:: :: total energy -171.494422836988 Eh :: :: zero point energy 1.111270134021 Eh :: :: G(RRHO) w/o ZPVE -0.087015741045 Eh :: :: G(RRHO) contrib. 1.024254392976 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -171.494422836988 Eh | | TOTAL ENTHALPY -170.323277169288 Eh | | TOTAL FREE ENERGY -170.470168444012 Eh | | GRADIENT NORM 0.000461233678 Eh/α | | HOMO-LUMO GAP 1.604278921378 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:48.914 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 35.860 sec * cpu-time: 0 d, 0 h, 12 min, 30.448 sec * ratio c/w: 7.829 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.273 sec * cpu-time: 0 d, 0 h, 0 min, 2.158 sec * ratio c/w: 7.896 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 26.593 sec * cpu-time: 0 d, 0 h, 3 min, 29.730 sec * ratio c/w: 7.887 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 7.932 sec * cpu-time: 0 d, 0 h, 8 min, 56.723 sec * ratio c/w: 7.901 speedup